Theoretical Chemistry Accounts (1962-2011)

Volume 1, Number 1 / February 1962

1-5	Structure électronique des éthers vinylique et divinylique: Introduction de la déformation des orbitales σ
6-13	Structure électronique du phénol, de l'ion phénate et du phénol perturbé par l'établissement d'une liaison hydrogène
14-22	Die Termschemata derd¹- undd²-Elektronensysteme in achtfach koordinierten Komplexverbindungen der SymmetrieD_4d	Günter Gliemann
23-35	Interpretation der Absorptionsspektren der Komplexionen [Mo(CN)₈]⁴⁻, [Mo(CN)₈]³⁻, [W(CN)₈]⁴⁻ und [W(CN)₈]³⁻	Edgar König
36-41	The use of interparticle coordinates in electronic energy calculations for atoms and molecules	Arthur A. Frost
42-51	Die Berechnung von adiabatischen Energiehyperflächen nach einer erweiterten halbtheoretischen Methode der Atomassoziationen	H. Preuss
52-65	Die Anwendbarkeit von Ein-Zentrum-Wellenfunktionen mit sphärischer Symmetrie beiBH₄⁻,CH₄ undNH₄⁺	F. Grein
66-82	Structures électroniques deNO₂ et deN₂O₄	Renée Le Goff and Josiane Serre
83-85	Self consistent field molecular orbital calculations for mono and disubstituted benzenes	J. E. Bloor and F. Peradejordi
86	Recensio	H. von Hirschhausen

Volume 1, Number 2 / January 1963

87-92	Energies of the lowest singlet S and triplet S states of helium by the local energy method	B. M. Gimarc and A. A. Frost
93-101	Simple energy eigenfunctions for Li₂ and LiH	Donald K. Harriss, Carl W. Mitchell and Boris Musulin
102-115	Properties and electronic structure of tetrahalogenocuprate (II)-complexes	Claudio Furlani and Giorgio Morpurgo
116-123	Zur Davidov-Aufspaltung in den Absorptionsspektren dünner Filme einiger aromatischer Kohlenwasscrstoffe	H. -H. Perkampus and L. Pohl
124-132	Berechnung der Bindungsverhältnisse im NH₃,-Molekül nach der statistischen Methode	H. Hartmann and G. Reske
133-139	Studies of delocalized electron bonding	Harry G. Hecht
140-143	Structure électronique de la formamide et de l'urée	André Julg and Pierre Carles
144-154	Zur Theorie der Parawasserstoffumwandlung durch Biradikaloide	H. Hartmann, G. Gliemann and H. Gebler
155-158	Das eingeschränkte Fermigas	H. Hartmann, W. Ilse and G. Gliemann
159-171	Zur gruppentheoretischen Bestimmung der Atomzustände in Ligandenfeldern	Karl Heinz Hansen
172-187	Elektronenstruktur, Spektren und Magnetismus von Chinon-π-Komplexen des Nickels	Gerhard Norbert Schrauzer and Helmut Thyret
188-197	Hybridization and localization in the tight-binding approximation	Giuseppe Re
198	Recensio	H. Hartmann

Volume 1, Number 3 / January 1963

199-205	Self consistent field molecular orbital calculation for pyrrole	J. P. Dahl and Aage E. Hansen
206-208	On the aromatic character of some ten π-electron systems	J. P. Dahl and Aage E. Hansen
209-221	Orbital electronegativities and the determination of s and d hybridization in various halides from nuclear quadrupole resonance frequencies	M. A. Whitehead and H. H. Jaffé
222-225	Studies of delocalized electron bonding	Harry G. Hecht
226-234	Zur Lage, Intensität und Polarisation der Elektronenübergänge im Stilben	H. -H. Perkampus
235-244	The effect of alkyl groups on the electronic spectra of benzenoid hydrocarbons	Edgar Heilbronner and John N. Murrell
245-256	Semi-empirical SCF-LCAO theory with overlap	H. M. Gladney
257-267	Zur Verwendung der vollständigen Laguerre-Funktionen bei quantenchemischen Rechnungen	Werner Kutzelnigg
268-281	A study of interaction of two ethylene molecules by the semiempirical complete configuration interaction method in π-electron approximation	J. Koutecký and J. Paldus
282-284	Recensiones	Bernard Pullman and H. Hirschhausen

Volume 1, Number 4 / January 1963

285-293	A vibrational analysis of the MnO₄⁻ bands	C. J. Ballhausen
294-301	Molecular geometry of phenyl- and methyl-substituted ethylenes	Giorgio Favini and Massimo Simonetta
302-307	Molecular orbital study of hyperfine splitting constants in ethyl and cyclohexadienyl radicals	Pierluigi Nordio, Maria V. Pavan and Giovanni Giacometti
308-315	Über den Zusammenhang von Bindungslängen und Elektronegativitäten	Oskar E. Polansky and Gerhard Derflinger
316-326	Über den Zusammenhang von Kovalenzradien und Elektronegativitäten	Gerhard Derflinger and Oskar E. Polansky
327-342	Die Lösung des quantenmechanischen Zwei-Elektronenproblems durch unmittelbare Bestimmung der natürlichen Einelektronenfunktionen	Werner Kutzelnigg
343-352	Résolution du problème à deux électrons en mécanique quantique par détermination directe des orbitales naturelles	Werner Kutzelnigg
353-368	Zur gruppentheoretischen Bestimmung der Molekülzustände	Karl Heinz Hansen
369-377	Ermittlung der F- und G-Matrixelemente für achtfach koordinierte Verbindungen vom Typ des archimedischen Antiprismas	H. L. Schläfer and H. F. Wasgestian
378-392	Simple molecular orbital calculations on the electronic structure of iron-porphyrin complexes	Kimio Ohno, Yukito Tanabe and Fukashi Sasaki

Volume 1, Number 5 / January 1963

393-396	Molecular orbital study of proton hyperfine splitting constants in H₂CN radical	Carlo Corvaja, Giovanni Giacometti and Pierluigi Nordio
397-403	The electron-spin resonance spectra of 1,4-dithiin radical-cations and the nature of the carbon-sulphur π-bond	E. A. C. Lucken
404-409	Non-neighbour effects on hyperfine coupling constants in alternant hydrocarbon radicals	G. Giacometti, P. L. Nordio and M. V. Pavan
410-417	A one-centre treatment of the ammonium and borohydride ions	David M. Bishop
418-431	Zur metall-ring-bindung in sandwich-komplexen	R. Dieter Fischer
432-447	Beiträge zur Theorie der π-Elektronensysteme von Hückel und Hartmann	G. Diercksen and H. Preuss
448-457	Isoelectronic sequences of hydride molecules	G. G. Hall and D. Rees
458-462	The configuration of diphenyl in the crystalline and in the vapour states: A simple non-bonded H-H potential function	T. H. Goodwin and D. A. Morton-Blake
463-467	The interpretation of the stability of aromatic hydrocarbon ions by valence bond theory	H. Fischer and J. N. Murrell
468	Studies of delocalized electron bonding	Harry G. Hecht
469-470	Recensiones	H. Hartmann and J. W. Linnett

Volume 2, Number 1 / January 1964

1-13	Die Bestimmung der Bindungsenergien der 1s-Elektronen der leichten Elemente aus ihren Absorptionsspektren im ultraweichen Röntgengbiet	Hermann Hartmann and Hans-Ulrich Chun
14-21	Berechnung der Röntgen- und Auger-Linien des Methans mit Hilfe des Pseudo-Neon-Modells	Hermann Hartmann and Tae-Kyu Ha
22-28	Propriétés physico-chimiques de composés à caractère aromatique IX	J. Nasielski and E. Donckt
29-39	Über das Pseudo-Neon-Modell des Berylliumkarbidkristalls	H. Hartmann and W. Mosch
40-54	Structure électronique du fluoroacétylène et du chloroacétylène	Claude Moreau and Josiane Serre
55-62	Hybridization in cyclopropane, cyclobutane and cubane	A. Veillard and G. Re
63-74	Untersuchung der Quadrupolkopplung in salzsaurem trans-Dichloro-diäthylendiamin-kolbalt(III)-chlorid	H. Hartmann, M. Fleissner and H. Sillescu
75-83	A simple molecular-orbital study of theβ-,α-, and p-bands in triphenylenes	T. H. Goodwin and D. A. Morton-Blake
84-85	Zum Valenzwinkelproblem einfacher Moleküle	Hans-Herbert Schmidtke
86	Recensio	J. W. Linnett

Volume 2, Number 2 / January 1964

87-92	SCF CI calculation of the electronic spectra of nitroso and nitro benzene	Rama Basu (née Bhattacharya)
93-97	Zur Definition des effektiven Potentials I	H. Preuss
98-101	Zur Definition des effektiven Potentials II	H. Preuss
102-113	Eine neue Näherung für die Energiekurven zweiatomiger Systeme	H. Preuss
114-124	A Simplified version of the Pariser-Parr-Pople treatment of π-electron systems	Eugen Weltin, Jean -Pierre Weber and Edgar Heilbronner
125-133	Structure électronique du furanne méthode L.C.A. O. améliorée	Louis Pujol and André Julg
134-157	Le problème de la réduction des intégrales électroniques dans la méthode L.C.A.O. améliorée	André Julg
158-167	Electronic structures of carbazole and indole and the solvent effects on the electronic spectra	Noboru Mataga, Yoshikazu Torihashi and Kiyoshi Ezumi
168-176	On the mechanism of proton transfer reactions in the excited hydrogen bonded complexes	Noboru Mataga, Yoshikane Kawasaki and Yoshikazu Torihashi
177-180	Nature of the chemical bonds in HCN and C₂N₂	Louis Burnelle

Volume 2, Number 3 / January 1964

181-185	Koopmans' theorem and virtual orbital energies in the general SCF theory	W. G. Laidlaw and F. W. Birss
186-192	On the empirical validity of koopmans’ theorem	F. W. Birss and W. G. Laidlaw
193-201	Über Isomorphie bei Punktsymmetrien	Ernst Ruch
202-209	Recherches théoriques sur la structure électronique de molécules contenant des atomes hybridés en sp:	André Julg and Alain Pellégatti
210-214	Recherches théoriques sur la structure électronique de molécules contenant des atomes hybridés en sp:	André Julg and Alain Pellégatti
215-218	SCF CI calculation of the electronic spectra of cis and trans isomers of stilbene and azo-benzene	Rama Basu
219-227	Some remarks on the Pariser-Parr-Pople method	Kimio Ohno
228-246	Valence bond treatment of systems involving orbital degeneracy	Massimo Simonetta and Edgar Heilbronner
247-257	The electronic structure of naphthalene	Hirotoshi Ito and Yasumasa I'haya
258	Recensio	Heinrich v. Hirschhausen

Volume 2, Number 4 / January 1964

259-264	Ionic character	N. C. Baird and M. A. Whitehead
265-280	A survey of Gaussian two-electron functions	J. V. L. Longstaff and K. Singer
281-284	An attempt to predict the relative resonance stabilization of some non benzenoid π-electron systems with the perimeter model	G. Wagnière
285-292	Über die Aufspaltung des d-Niveaus in Komplexen kubischer Symmetrie	Günter Gliemann
293-301	Sur les propriétés électroniques de la phénothiazine et de son radical	Jean -Paul Malrieu and Bernard Pullman
302-314	Configuration spatiale et propriétés électroniques du noyau d'isoalloxazine	Jean -Paul Malrieu and Bernard Pullman
315-323	Valency-bond studies of some conjugated hydrocarbons	T. H. Goodwin
324-331	¹³C-H coupling constants and maximum overlap orbitals in some three-membered heterocyclic compounds	Phillip R. Certain, Virginia S. Watts and J. H. Goldstein
332-343	Über zugeordnete Funktionen	E. Ruch and A. Schönhofer
344-361	Die Bestimmung von Energiehyperflächen mehratomiger Systeme nach einer Interpolationsmethode mit Hilfe der Vorstellung der Atomassoziationen	H. Preuss
362-370	Die Bestimmung von Energiehyperflächen mehratomiger Systeme nach einer Interpolationsmethode mit Hilfe der Vorstellung der Atomassoziationen	H. Preuss

Volume 2, Number 5 / January 1964

371-385	Kernquadrupolkopplung in einigen Kobalt(III)-komplexen	Hermann Hartmann and Hans Sillescu
386-392	An interpretation of the nuclear quadrupole coupling constant for the HCl molecule on the basis of an “ab initio” calculation	E. Scrocco and J. Tomasi
393-395	Chemical valence in SF₄ and SF₄O	Roger D. Willett
396-402	Recherches théoriques sur la structure électronique de molécules contenant des atomes hybridés en sp:	André Julg and Alain Pellégatti
403-405	Non-relativistic self-consistent-field theory. I	Serafin Fraga
406-410	Non-relativistic self-consistent-field theory. II	Serafin Fraga
411-415	Non-relativistic self-consistent-field theory. III	Serafin Fraga
416-421	Non-relativistic self-consistent-field theory. IV	R. E. D. McClung and S. Fraga
422-427	Davydov splitting in the polarized absorption spectra of single crystals of some copper complexes of α-amino acids	C. Dijkgraaf
428-436	Die Kernwechselwirkung in der MO-LCAO-Theorie	H. Preuss and H. -H. Schmidtke
437-452	Valency structures for N₂O₄	R. D. Harcourt
453-461	Couplage d'exciton triplet avec les mouvements des noyaux	Yves Maréchal and Andrzej Witkowski
462-467	The effect of the choice of parameters on the order of energy levels of benzene calculated in the π-electron approximation by the configuration interaction method including double- and triple-excited configurations	J. Koutecký, J. číŽek, J. Dubský and K. Hlavaty
468-472	The splitting of d-orbitals in less symmetrical molecules containing a cyclopentadienyl ligand	Milan Randić
473-474	Errata	Hermann Hartmann and Tae -Kju Ha

Volume 3, Number 1 / January 1965

1-20	Berechnung der Quadrupol-Merocyanine, einschließlich indigoider Farbsysteme, nach einer vervollständigten LCAO-MO-Methode	D. Leupold and S. Dähne
21-30	Über einen Zusammenhang der nach Hylleraas und der nach Jaffé bestimmten Lösungen der Schrödinger-Gleichung für ein Elektron im Feld zweier Punktladungen	K. Helfrich and H. Hartmann
31-37	Molekülstruktur in der Theorie der Spinvalenz I	Karl Heinz Hansen
38-44	Interpretation of the polarized absorption spectra of single crystals of copper acetylacetonate	C. Dijkgraaf
45-58	Calculation of electronic spectra of aza-benzenes and aza-naphthalenes by the Pariser-Parr-Pople method	Giorgio Favini, Ida Vandoni and Massimo Simonetta
59-68	Maximum overlap hybridization in cyclopropane and some related molecules	M. Randić and Z. Maksić
69-96	Atomic wave functions for the configurations sⁿp^m studied by the projection operator technique	Jean -Louis Calais and Jan Linderberg
97-110	Ein 3-dimensionales FE-Modell der chemischen Bindung	H. Müller and H. Dunken
111-116	Quelques intégrales utiles en chimie théorique	C. R. Guerillot, R. Lissillour and A. Botrel
117-125	Über eine Randlochkartei zur Dokumentation der Quantentheoretischen Chemie (DQC)	W. A. Bingel, G. Diercksen and H. Preuss
126	Recensio	Alberte Pullman

Volume 3, Number 2 / January 1965

127-134	Ein Analogrechner zur Ermittlung der π-Elektronenzustände	Hermann Hartmann and Adolf Neumann
135-146	Group orbital electronegativities	M. A. Whitehead, N. C. Baird and M. Kaplansky
147-155	Semi-empirical approximations for the coulomb and bond integrals in simple LCAO-MO methods	Ricardo Ferreira
156-158	Free electron model and magnetic susceptibility of aromatic hydrocarbons	Sadhan Basu
159-163	A calculation of the spin-orbit splitting of the X²Π state of NO	Ole J. Heilmann and C. J. Ballhausen
164-173	Vacuum ultraviolet spectra of styrene, benzaldehyde, acetophenone, and benzonitrile	Katsumi Kimura and Saburo Nagakura
174-181	Unique orbitals	Donald K. Harriss and Arthur A. Frost
182-193	Berechnung von Zuständen komplexer Ionen mit Zentralfeldfunktionen	H. Hartmann, E. Zeeck and A. Ludi
194-201	Valency structures for oxalate and dithionite anions, and dimers of nitrosoalkanes	R. D. Harcourt
202-210	Analysis of NMR spectra of magnetically inequivalent nuclei using perturbation theory	Harry G. Hecht
211-212	The bonding within the Mo₆Cl₈⁴⁺ and Ta₆Cl₁₂²⁺ cations	S. F. A. Kettle

Volume 3, Number 3 / January 1965

213-230	Interprétation structurale des spectres hyperfins des radicaux libres et méthodes de chimie quantique	Gaston Berthier, Henri Lemaire, André Rassat and Alain Veillard
231-237	The calculation of Franck-Condon factors for the electronic transitions of the polyacenes	K. Miller and J. N. Murrell
238-240	Free electron model and photoionization of π-electrons from aromatic hydrocarbons	Sadhan Basu
241-253	On the validity of the electron pair approximation for the Beryllium ground state	Werner Kutzelnigg
254-260	Atom-atom correlation order and its relation to the molecular properties	Y. Amako, T. Azumi, K. Okamura and H. Azumi
261-266	Etude théorique des densités de spin dans des ions négatifs pouvant présenter des phénomènes de quasi-dégénérescence	J. P. Malrieu, A. Pullman and M. Rossi
267-270	Sur une variation sélective du nombre Z appliquée au calcul des niveaux d'énergie de l'éthylène	Hélène Cambron-Bruderlein and C. Sandorfy
271-277	Energy levels and crystal-field calculations of trivalent ytterbium in yttrium aluminum garnet and yttrium gallium garnet	J. A. Koningstein
278-281	Benützung der Symmetrie von Molekülteilen zur Faktorisierung von Säkulardeterminanten in den einfachen LCAO-MO-Methoden	Peter Schuster
282-283	An equivalent orbital description of the Re₃Cl₁₂³⁻ anion and related species	S. F. A. Kettle
284-286	The variation of the quadrupole moment of H₂ with internuclear distance, as given by some one center wave functions	Almon G. Turner
287-289	Davydov splitting and the absorption spectra of transition metal ion crystals	J. Ferguson
290	Valency structures for oxalate and dithionite anions and dimers or nitrosoalkanes	R. D. Harcourt

Volume 3, Number 4 / January 1965

291-304	Ein Beweis des Jahn-Teller-Theorems mit Hilfe eines Satzes über die Induktion von Darstellungen endlicher Gruppen	E. Ruch and A. Schönhofer
305-308	Eine neue Methode zur Rassenanalyse von Molekülschwingungen	E. Ruch and A. Schönhofer
309-336	A new approach to the molecular orbital theory of bonding	H. D. B. Jenkins and J. B. Pedley
337-340	Unrestricted hartree fock wave functions and hyperfine coupling constants in aromatic radicals	G. Giacometti and G. Orlandi
341-346	Complete configuration interaction calculation of singlet energy levels of benzene in π-electron approximation	J. Koutecký, K. Hlavatý and P. Hochmann
347-354	Analyse von Kernresonanzspektren in Einkristallen niedriger Symmetrie. I	H. Hartmann, M. Fleissner and H. Sillescu
355-362	Analyse von Kernresonanzspektren in Einkristallen niedriger Symmetrie II: trans-[Cr en₂Cl₂] Cl · HCl · xH₂O, trans- [Co en₂Cl₂] Cl · HCl · xH₂O	H. Hartmann, M. Fleissner, G. Gann and H. Sillescu
363-367	Structure électronique de l'o-benzoquinone (méthode L.C.A.O. améliorée)	Jean -Claude Béry
368-374	Jahn-teller configurational instability in square-planar complexes	C. J. Ballhausen
375-377	Expanded gaussian orbitals and the electronic states of ethylene	R. R. Hart and M. B. Robin
378	Recensio	J. A. A. Ketelaar
378	Erratum

Volume 3, Number 5 / January 1965

379-383	On the connection between the alternant molecular orbital method and the separated-pair theory	E. Kapuy
384-397	Etude de la structure du cortège électronique par la méthode des états de valence	C. R. Guerillot, R. Lissillour and F. Corre
398-406	Etude de la structure du cortège électronique par la méthode des états de valence	C. R. Guerillot, R. Lissillour, F. Corre, B. Bariou and J. Abdelazziz
407-417	SCF calculations of aromatic hydrocarbons the variable β approximation	Kichisuke Nishimoto and Leslie S. Forster
418-425	Calculation of electronic spectra of aza-benzenes and aza-naphthalenes by a simplified version of the Pariser- Parr-Pople method	Giorgio Favini, Ida Vandoni and Massimo Simonetta
426-431	The stability of silver-olefine complexes	W. H. Prichard and W. J. Orville-Thomas
432-438	The electronic spectrum and electronic structure of 1,5 dinitronaphthialene	Maomi Kojima, Jiro Tanaka and Saburo Nagakura
439-457	Anwendung einer Einzentrenmethode auf die π-Elektronensysteme von Fünferheterozyklen	Hermann Hartmann and Karl Jug
458-464	Valence orbital ionization potentials from atomic spectral data	Harold Basch, Arlen Viste and Harry B. Gray
465-467	Group-theoretic criterion for selection rules in the vibronic mechanism and applications to copper acetylacetonate	R. Linn Belford and Geneva G. Belford

Volume 4, Number 1 / January 1966

1-12	Molecular Orbital Calculations on Copper Chloride Complexes	P. Ros and G. C. A. Schuit
13-21	Transition Probabilities in the CuCl₄²⁻-Complex	A. Avoird and P. Ros
22-29	Two-configuration, self-consistent field theory	A. Veillard
30-36	Two by two rotations of orbitals for minimizing the energy of LCAO-MO wave functions	Massimo Rossi
37-43	Generalized Hückel treatment of a simple model of transannular interaction and excimer formation	Rudolf Polák and Josef Paldus
44-63	Porphyrins	Michael Zerner and Martin Gouterman
64-68	The electronic spectra of [n]-radialenes	E. Heilbronner
69-84	Calculation of the π-electronic structures of vinyl boron compounds by the free-electron Method	D. R. Armstrong and P. G. Perkins
85-93	The Calculation of directly bonded ¹³C-H and ¹³C-¹³C coupling constants using delocalized molecular orbital theory	F. B. Duijneveldt, V. M. S. Gil and J. N. Murrell
94-97	Simple Hückel calculation on triphenyl cyclopropenyl cation	Rama Basu and Swapan Bose
98-100	Unter Vernachlässigung der Elektronenwechselwirkung erhaltene Molekülbahnfunktionen als Basis für	N. Tyutyulkov and R. Vodenitscharov

Volume 4, Number 2 / April 1966

101-107	S.C.F.M.O. study of Hafner's hydrocarbons	N. K. DasGupta and M. A. Ali
108-113	Ground-state energies of mono-, di-, tri- and tetranegative ions of porphins and their metal complexes	N. S. Hush
114-122	The relative importance of delocalization terms in proton spin-spin coupling constants	J. N. Murrell and V. M. S. Gil
123-131	Ein Zentralmodell für Perimetermoleküle	Karl Heinz Hansen and Ekkehard Frenkel
132-144	Pariser-parr-pople calculations on different DNA constituents	J. Ladik and K. Appel
145-149	Ligand field splitting in seven coordinated NbF₇²⁻-type complexes	M. Randić and Z. Maksić
150-154	A topological equivalent-orbital approach to the bonding in some tetrahedral molecules	S. F. A. Kettle
155-165	SCFMO calculations of heteroatomic systems with the variableβ approximation
166-173	A ligand field approach to orthoaxial complexes
174-184	Electronic structures and spectra of cyanoethylene derivatives	J. Halper, W. D. Closson and H. B. Gray
185-202	Zur Deutung der Ultraviolett-Absorptionsspektren der Alkalihalogenid-Kristalle	E. Otto Steinborn and Günter Gliemann
202	Annotationes et Errata	M. Zerner and M. Gouterman
202	Annotationes et Errata	B. D. Harcourt
202	Annotationes et Errata	B. D. Harcourt

Volume 4, Number 3 / January 1966

203-223	Pariser and Parr type calculations on saturated hydrocarbons I	S. Katagiri and C. Sandorfy
224-235	A Hückel molecular orbital approach to stereochemical problems based on the variation of the Coulomb integral	Hélène Cambron-Brüderlein and C. Sandorfy
236-249	The electronic spectra of the anion radicals of substituted benzenes	Akira Ishitani and Saburo Nagakura
250-259	Relativistic effects in aromatic molecules	Ralph E. Christoffersen and G. G. Hall
260-264	Atomic potentials from SCF data	Fabio Campadelli and Carlo Zauli
265-272	A maximum overlap orbital calculation of ¹³C-H coupling constants in the vinyl halides	V. S. Watts and J. H. Goldstein
273-286	Maximum overlap hybridization in cyclobutane, bicyclobutane and related highly strained systems	Z. Maksić, L. Klasinc and M. Randić
287-304	Das stereochemische Strukturmodell, ein mathematisches Modell zur gruppentheoretischen Behandlung der dynamischen Stereochemie	Ernst Ruch and Ivar Ugi

Volume 4, Number 4 / August 1966

305-316	Pariser-Parr-Pople-Rechnungen mitσ- undπ-Basisorbitalen	M. Jungen, H. Labhart and G. Wagnière
317-320	Exciton-exciton interaction resulting from phonon-exciton coupling	Andrzej Witkowski
321-331	Etude des spectres électroniques de quelques p. quinones polycycliques par la méthode de Pariser-Parr-Pople	Claude Leibovici and Jean Deschamps
332-342	Connections between currentπ-electron theories	Inga Fischer-Hjalmars
343-346	On the calculation of energies of excited states	Jerry Goodisman
347-351	π-electron approximation in pyridine and related compounds	A. Veillard and G. Berthier
352-366	Self-consistent molecular orbital calculations on organoboron compounds Part 1. Halogenovinylboranes	D. R. Armstrong and P. G. Perkins
367-376	Approximate analytical orbital functions for second and third-row transition metals	Harold Basch and Harry B. Gray
377-389	Ground state wavefunctions of some conjugated carbon compounds — NPSO method	P. B. Empedocles and J. W. Linnett
390-392	Lower excited state wavefunctions for some conjugated carbon compounds — NPSO method	P. B. Empedocles and J. W. Linnett

Volume 4, Number 5 / January 1966

393-407	A perturbation theory of isoelectronic molecules: Application to CO based on N₂	Tai Yup Chang and W. Byers Brown
408-416	Theoretical calculation of the vibrational spectra of some XH_n type molecules	Enrico Menna, Roberto Moccia and Lucio Randaccio
417-433	Zur Behandlung der Bindungsalternierung als Störung in der Hückelschen MO-Theorie	Werner Kutzelnigg
434-451	Etude semiempirique de la configuration moléculaire stable des molécules ionisées ou excitées	J. P. Malrieu
452-459	About evaluation of many-center molecular integrals	Yves G. Smeyers
460-465	A scaled united atom model for diatomic hydrides	Ay-ju A. Wu and Frank O. Ellison

Volume 5, Number 1 / January 1966

1-10	Theoretical studies in the chemistry and physics of heterocycles	Paolo Chiorboli, Augusto Rastelli and Fabio Momicchioli
11-20	Self-consistent molecular orbital calculations on organoboron compounds	D. R. Armstrong and P. G. Perkins
21-28	Calcul des constantes de force de la molécule CH₄ à l'aide des fonctions d'onde électroniques	M. Allavena
29-34	Zur Deutung der Ultraviolett-Absorptionsspektren der Edelgaskristalle	E. O. Steinborn and H. Hartmann
35-52	Extended Hückel method charge distributions and the chemical shift	J. M. Sichel and M. A. Whitehead
53-68	Theoretical study of the electronic properties of the purine and pyrimidine components of the nucleic acids	Hélène Berthod, Claude Giessner-Prettre and Alberte Pullman
69-73	Investigation of the electronic structures of vinyl silicon compounds by the free electron method	D. R. Armstrong and P. G. Perkins
74-78	An Improvement in the calculation of electron repulsion integrals in Pariser-Parr-Pople theory—Electron interactions in molecules	Kichisuke Nishimoto
79-80	The rotation barrier of ethane-like molecules	Magda M. Zaalberg
81-83	SCF MO calculations of polyene spectra	Leslie S. Forster
84-86	Simple Hückel calculations on acenaphth(1, 2-a) acenaphthylene	Swapan Bose

Volume 5, Number 2 / April 1966

87-94	Molecular orbitals and the virial theorem	H. Baumann, E. Heilbronner and J. N. Murrell
95-101	Calculations on the electronic spectra of anilino, phenoxyl and benzyl radicals	A. Hinchliffe, R. E. Stainbank and M. A. Ali
102-111	The electronic structure of tetra-azapentalene	L. Paoloni, P. Gramaccioni and A. Vaciago
112-126	Über eine vereinfachte Methode des self-consistent field für Atome	P. Gombás
127-138	Zur Theorie der Pseudopotentiale	P. Gombás and D. Kisdi
139-147	Zur Bereehnung des Behinderungspotentials der inneren Rotation von Wasserstoffperoxid	L. Zülicke and H. -J. Spangenberg
148-158	Self-consistent perturbation theory for conjugated molecules
159-168	Quantum mechanical guides to the potential energy curves of some simple molecules	David Peters
169-172	Application of the Pariser-Parr-Pople method to the croconate ion (C₅O₅⁻²)	Maurizio Cignitti
173-178	Einheitliche Auffassung der Eigenwertspektren und Eigenfunktionen der Zweimassenmodelle „Wasserstoffatom” und „rotierender Oszillator”	H. Dunken and P. Kadura

Volume 5, Number 3 / January 1966

179-186	Four-particle perimetric coordinates	Yecheskel Rasiel and John Karl
187-191	Theoretische Begründung empirischer Schemata für die Berechnung von Dipolmomenten	E. Gey
192-207	Semi-empirical calculation of the energy of formation of hydrocarbons and radicals	A. J. Lorquet
208-214	Open shell SCF MO CI calculation of spin density distributions	A. Hinchliffe
215-221	Self-consistent molecular orbital calculations on organoboron compounds	D. R. Armstrong and P. G. Perkins
222-235	Self-consistent molecular orbital calculations on organoboron compounds	D. R. Armstrong and P. G. Perkins
236-250	Pariser-Parr-Pople-Rechnungen an Molekülen mit Aminogruppen	Martin Klessinger
251-265	Pariser-Parr-Pople-Rechnungen an Molekülen mit Aminogruppen	Martin Klessinger
266-270	Evaluation of molecular magnetic properties and some related approximations	G. P. Arrighini, F. Grossi and M. Maestro
271-274	SCF calculation of the spin density distributions in some nitrile radical anions	A. Hinchliffe and M. A. Ali

Volume 5, Number 4 / January 1966

275-283	Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions	Gulzari Malli and Serafin Fraga
284-288	Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions	Gulzari Malli and Serafin Fraga
289-304	On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals	R. Ahlrichs, W. Kutzelnigg and W. A. Bingel
305-311	On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals	R. Ahlrichs, W. Kutzelnigg and W. A. Bingel
312-326	Der Einfluß der kationischen Umgebung auf die Lichtabsorption des zweiwertigen Nickels in oxidischen Wirtsgittern	Dirk Reinen
327-335	Crystal-field studies of trivalent Thulium in Yttrium Aluminum Garnet	J. A. Koningstein
336-340	Split orbitals for the LiH molecule	Peter Lindner
341-345	The behaviour of the second-order density matrix at the coulomb singularities of the Schrödinger equation	W. A. Bingel
346-368	Comparisons of the Hückel and Pariser-Parr-Pople-type MO methods: Closed forms for SCF charge distributions and bond orders	S. Ehrenson
369-372	Note on the Generalized Hückel treatment of the simple model of aromatic hydrocarbon-carbonium ion charge transfer complex formation	J. Paldus and R. Polák
373-375	The significance of the strong orthogonality condition for geminal functions in variational calculations	C. S. Lin and F. W. Birss
376-378	Anhand der Methode der Konfigurationenwechselwirkung berechnete Dipolmomente einiger nichtalternierender Kohlenwasserstoffe in angeregtem Singulett- und Triplettzustand	N. Tyutyulkov and F. Fratev

Volume 5, Number 5 / January 1966

379-397	Low spin ferric hemoglobin complexes	Gilda Harris
398-400	Self-consistent-field theory for one-electron properties	Serafin Fraga and Fraser W. Birss
401-405	Molecular orbital study of some heterocycles containing nitrogen and sulphur	N. K. Ray and P. T. Narasimhan
406-412	Semiempirical calculations involving π- and σ-electrons on some nitrogencontaining heterocycles	Peter Lindner, Rolf Manne and Olle Måstensson
413-421	Quantum mechanical calculations on barriers to internal rotation	Alain Veillard
422-434	An ab initio model calculation of the π and σ electronic structure of the ethylene molecule	Rudolf Polák and Josef Paldus
435-439	π Electronic distribution, charge transfer and intensities of infrared absorption bands in borazine	Mario Giambiagi, Myriam Segre Giambiagi and Enrique Silberman
440-445	Configuration interaction wavefunction for positronium hydride	Oliver G. Ludwig and Robert G. Parr
446-448	Les conditions d'orthonormation dans la méthode SCF de champ auto-cohérent	Serafin Fraga and Gulzari Malli
449-450	Störungstheorie und koordinatenstreckung	Günter Gliemann
451-454	Semi empirical calculations of the spin density distributions in some nitro substituted, conjugated anions	A. Hinchliffe
455-458	Application of Z⁻¹ expansion method to 1s3d¹D and ³D states of Helium: Configuration interaction calculation and correlation energy	N. K. Das Gupta and M. A. Ali

Volume 6, Number 1 / January 1966

1-11	Magneto-optical rotation in molecules	Y. I'Haya
12-19	Magneto-optical rotation in molecules	Y. I'Haya
20-25	Absolutberechnung der Normalfrequenzen des Hydrogendifluoridions	Hermann Hartmann and Karl Hensen
26-35	Recherches complémentaires sur la théorie LCAO améliorée	André Julg
36-44	Bent bonds, hybridization, and the maximum localization criterion	G. Re, U. Esposito and M. Carpentieri
45-53	SCF-CI-Berechnungen am Stilben	H. -H. Perkampus and J. V. Knop
54-63	Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions	Gulzari Malli and Serafin Fraga
64-72	Berechnung der Moleküle PH_n (n=1–4) nach einem erweiterten MO-LCAO-Verfahren	Kurt Issleib and Wolfgang Gründler
73-82	Integral approximations for molecular orbital theory	Frank E. Harris and Robert Rein
83-86	Restriction on approximations of molecular integrals	P. J. A. Ruttink
87-90	Variations-Störungsrechnung bei Einzentren-Problemen	Karl Heinz Hansen
91-94	Note on the significance of Walsh's rules	J. C. Leclerc and J. C. Lorquet
95-108	The kinetic energy components of LCAO-molecular orbitals: A comment on the “Electron-in-a-Box”-“LCAO-MO-Model” analogy	Harold Baumann and Edgar Heilbronner

Volume 6, Number 2 / January 1966

109-115	Recherches complémentaires sur la théorie LCAO améliorée	Alain Pellégatti
116-121	Table of Sanibel (spin projection) coefficients	Rolf Manne
122-130	Self-consistent-field theory for positive ions	Serafin Fraga, Gulzari Malli and Carmela Valdemoro
131-140	Valency structures for N₂O₄ part II	R. D. Harcourt
141-158	The electronic spectra of acenaphthylene and fluoranthene	Edgar Heilbronner, Jean -Pierre Weber, Josef Michl and Rudolf Zahradník
159-166	Self-consistent perturbation theory for conjugated molecules	A. T. Amos and G. G. Hall
167-185	Charge density distributions and sigma bond inductive effects in hydrocarbons and hydrocarbon ions	N. C. Baird and M. A. Whitehead
186-188	A comment on the bonding in XeF₆	Roger D. Willett
189	ω-Modification of extended Hückel theory	A. Ažman, Z. Bohte and A. Ocvirk
190	Errata	N. C. Baird and M. A. Whitehead
190	Errata	M. A. Whitehead, N. C. Baird and M. Kaplansky
n1a-1na	Announcement

Volume 6, Number 3 / November 1966

191-216	Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions
217-239	Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions
240-248	Hybridization in methylenecyclopropane and related molecules having exocyclic double bonds	M. Randić, J. M. Jerkunica and L. Klasinc
249-256	The source of spectral band intensity in tris ethylenediamine complexes
257-267	Quelques considérations sur la structure électronique du naphtalène	Héctor C. González, Myriam Segre de Giambiagi and Mario Giambiagi
268-271	Eine einfache Albleitung der Slaterschen Abschirmkonstanten für äquivalente Elektronen	Karl Heinz Hansen
272-277	Zur Luminiszenz von Cr(3)-Verbindungen	K. H. Hansen and G. Vierke
278-280	Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions

Volume 6, Number 4 / January 1966

281-291	Extension of the separated pair theory	E. Kapuy
292-298	Eléments matriciels de l'hamiltonien entre les états monoexcités et biexcités singulets	Jiří Čížek
299-311	An approximate MO-LCAO-SCF method including overlap	Rolf Manne
312-319	The electronic structure of chlorine trifluoride: An approximate MO-LCAO-SCF calculation	Rolf Manne
320-332	Electronic structures and spectra of adenine and thymine	Masashi Tanaka and Saburo Nagakura
333-340	Self-consistent perturbation theory for conjugated molecules	A. T. Amos
341-349	On the evaluation of electric and magnetic dipole transition moments in the ZDO approximation	Aage E. Hansen
350-353	The electronic structures of substituted benzenes and borazines	D. A. Brown and C. G. McCormack
354-357	A bond length — Bond order relation derived from a morse type sigma electron energy curve	P. C. Boer-Veenendaal and D. H. W. Boer
358	Free valence numbers of carbon	W. M. A. Smit and D. H. W. Boer
359-361	Some consequences of the magnetic interaction of protons and electrons	W. T. Dixon
362	Erratum	M. M. Zaalberg

Volume 6, Number 5 / January 1966

363-400	Porphyrins	Michael Zerner, Martin Gouterman and Hiroshi Kobayashi
401-412	Schwingungsfrequenzen komplex gebundener Oxalatanionen	Hermann Hartmann and Ernst -Albrecht Reinsch
413-427	Die Bestimmung von Energiehyperflächen mehratomiger Systeme nach einer Interpolationsmethode mit Hilfe der Vorstellung der Atomassoziationen	H. Preuss
428-436	Die Bestimmung von Energiehyperflächen mehratomiger Systeme nach einer Interpolationsmethode mit Hilfe der Vorstellung der Atomassoziationen	H. Preuss
437-444	Molekülstruktur in der Theorie der Spinvalenz	Karl Heinz Hansen
445-449	Bindungsverhältnisse und Elektronenverteilung im Trijodid-Anion J₃⁻ im Modell der freien Elektronen	Hans Müller
450-451	Perimetric coordinates for four particles	Ronald J. White
452	Erratum	K. H. Hansen and G. Viekre
452	Erratum	Frank E. Harris and Robert Rein
453-454	Recensio	Ernst -Albrecht Reinsch

Volume 7, Number 1 / January 1967

1-3	Modus Computandi Eigenvectores et Eigenaestimationes e Matrice Densitatis	T. K. Lim and M. A. Whitehead
4-14	Extended hückel theory applied to chemical reactivity	W. C. Herndon and L. H. Hall
15-19	Molecular deformation and vibrational structure of the first U.V. band in linear polyenes	S. Diner and J. P. Malrieu
20-24	Self-consistent perturbation theory for conjugated molecules	A. T. Amos
25-31	CI calculation of Spin Densities in π-radicals and ions using Hückel orbitals as a basis	A. Hinchliffe
32-40	Atomic parameters for semi-empirical SCF-LCAO-MO calculations	J. M. Sichel and M. A. Whitehead
41-47	Paramètres d'écran et effets de quasi-dégénérescence dans les atomes légers	Alain Sureau and Gaston Berthier
48-63	Non self-consistent field theory — A new approach in quantum mechanical calculations	T. K. Lim and M. A. Whitehead
64-68	Décomposition des constantes de couplage nucléaires en éléments de symétrie à l'aide de la théorie des représentations	Claudette Barbier and Josiane Serre
69-72	Franck-condon factors for large aromatic molecules	K. Miller and J. N. Murrell
73-74	Recensio	K. Jug

Volume 7, Number 2 / April 1967

75-79	Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions
80-84	Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions
85-88	A numerical method to obtain a symmetry-adapted basis from the hamiltonian or a similar matrix	R. Moccia
89-96	X-ray transitions in compounds of sulphur: Relativistic corrections andk_β-,l-spectra	P. Palmieri and C. Zauli
97-102	Helium states
103-109	Recherches complémentaires sur la théorie L.C.A.O. améliorée
110-116	Theoretical study of the electronic properties of biological purines and pyrimidines
117-123	Vacuum ultraviolet absorption spectra of simple amides	Koji Kaya and Saburo Nagakura
124-132	Electronic absorption spectra of hydrogen bonded amides	Koji Kaya and Saburo Nagakura
133-143	Complete multi-configuration self-consistent field theory	A. Veillard and E. Clementi
144-149	A population analysis of the bonding in N₂O₄, B₂Cl₄, B₂F₄, C₂H₄ and C₃H₄	Emmett B. Moore
150-155	The π-electron energies ofcis- andtrans-stilbene	Peter Lindner and Olle Mårtensson
156	Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Graussian type functions	I. G. Csizmadia, M. C. Harrison, J. W. Moskowitz and B. T. Sutcliffe

Volume 7, Number 3 / June 1967

157-166	Étude théorique des spectres électroniques de dérives à structure p. quinonique, par la méthode de Pariser-Parr-Pople
167-170	Perimeterkoordinaten für Vierteilchensysteme	Karl Jug
171-180	Steric effect in biphenyl according to SC LCAO MO and limited CI methods	A. Gołębiewski and A. Parczewski
181-188	The effect of ionicity and hybridization on the calculation of spectroscopic coupling parameters and dipole moments	V. S. Watts and J. H. Goldstein
189-195	Zur Kristallfeld-Polarisation
196-206	Zur Kristallfeld-Polarisation
207-219	Electron interaction in molecules
220-229	SCF MO calculations of tropone, tropolone and related compounds	Haruo Kuroda and Tosiyasu Kunii
230-235	On the importance of correlation effects for the parameters of semi-empirical molecular orbital calculations	Aage E. Hansen
236-244	Nova methodus adhibendi approximationem molecularium orbitalium ad plures iuxtapositas unitates	Michèle Suard, Gaston Berthier and Giuseppe Del Re
245-248	Approximate natural orbitals for carbon¹S	Vedene H. Smith
249-252	Structure électronique du formaldéhyde et de l'ion formiate	Jean -Claude Béry
253-255	Ligand field matrix elements forf-electrons	Z. Maksić and M. Randić
256-258	Recensiones	J. P. Dahl and J. Koutecký

Volume 7, Number 4 / January 1967

259-282	Theoretical calculation of electric dipole moments for conjugated systems	R. D. Brown and B. A. W. Coller
283-289	Non self-consistent field theory	T. K. Lim and M. A. Whitehead
290-304	Model two-electron chemical bonds and the concept of electronegativity	M. J. Feinberg and T. E. Haas
305-312	Molecular geometry and electronic structure of chlorosubstituted trans- and cis-stilbene derivatives	Giorgio Favini, Salvatore Trovato and Aldo Gamba
313-320	Low temperature absorption spectra of KMnO₄ in KClo₄	Smith L. Holt and C. J. Ballhausen
321-327	Influence de la liaison hydrogène intramoléculaire sur les bandes π → π^* de certaines molécules organiques. Théorie électronique	E. Razafindrakoto and S. Besnainou
328-341	A theory of the optical properties of vitamin B₁₂ and its derivatives	Peter Day
342-351	Sigma-polarization in 5-membered heterocyclic ring systems	Waldemar Adam and Alec Grimison
352-355	A semiempirical approach to hyperconjugation and application to toluene, the xylenes and mesitylene	Peter Lindner and Olle Mårtensson
356-358	Recensiones	Ralph G. Pearson and W. H. E. Schwarz

Volume 7, Number 5 / January 1967

359-366	Bipolare Entwicklungen, Fouriertransformation und Molekulare Mehrzentren-Integrale	Klaus Ruedenberg
367-374	The crystal structure of bis-trimethylbenzylammoniumtetrachlorocuprate (II)	M. Bonamico, G. Dessy and A. Vaciago
375-382	Crystal spectrum of bis-trimethylbenzylammoniumtetrachlorocuprate (II)	C. Furlani, E. Cervone, F. Calzona and B. Baldanza
383-401	The electronic structure of groups of isomeric hetero-aromatic systems	M. Cignitti and L. Paoloni
402-409	Das mittlere Quadrat des Abstands des Elektrons von der interatomaren Achse im Zweizentrenproblem	David Ilten and Hermann Hartmann
410-419	Reduced-density-matrix theory: The electron-pair approximation	Gene P. Barnett
420-432	Die Vandermondesche Determinante als Näherungsansatz für eine Chiralitätsbeobachtung, ihre Verwendung in der Stereochemie und zur Berechnung der optischen Aktivität	Ernst Ruch, Alfred Schönhofer and Ivar Ugi
433-437	Moddellrechnungen zur symmetrischen Vierzentrenbindung. I	P. Kadura

Volume 8, Number 1 / January 1967

1-7	Study of the non-adiabatic transitions with application to NO	Sheng Hsien Lin
8-17	Optimization of the basis functions in SCF MO calculations optimized one-center SCF MO basis set for HCL	Roberto Moccia
18-25	On the propagation of errors in Hückel-Wheland molecular orbital calculations	Wm. D. Moseley, J. Ladik and O. Mårtensson
26-34	Porphyrins	Michael Zerner and Martin Gouterman
35-53	A comparative study of SCFMO calculations on alternant and nonalternant hydrocarbons	J. E. Bloor, B. R. Gilson and N. Brearley
54-61	A physical interpretation of the cusp conditions for molecular wave functions	W. A. Bingel
62-65	Anhand der Methode der Konfigurationenwechselwirkung berechnete Dipolmomente einiger nichtalternierender Kohlenwasserstoffe in angeregtem Singulett- und Triplettzustand	N. Tyutyulkov and F. Fratev
66-69	1s1p, 1s2p, and 1s3p hybrids in the H₂⁺ molecule	G. P. Arrighini and F. Grossi
70-72	Zur Elektronenstruktur des Moleküls PH₅	Kurt Issleib and Wolfgang Gründler
73-75	Some remarks on the linear dependence problem in variational calculations	C. S. Lin
76-79	Sur le calcul des intégrales R^k(n_al_an_bl_b, n_cl_cn_dl_d) de Slater à l'aide des fonctions d'onde hydrogénoïdes	A. Sureau
80-86	Unidimensional model for optical rotatory power	M. Maestro, R. Moccia and G. Taddei
87-89	Use of orthogonal functions in non-paired spatial orbital (NPSO) wave functions	B. J. Duke
90	Recensio	C. J. Ballhausen

Volume 8, Number 2 / January 1967

91-100	Self-consistent perturbation theory for conjugated molecules	A. T. Amos
101-116	The electronic spectra of unsaturated hydrocarbons a VESCF-CI treatment	Norman L. Allinger, Julia Chow Tai and Thomas W. Stuart
117-127	Multi-conformational compounds with two absorbing groups. I	Amatzya Y. Meyer and Josiane Serre
128-137	Recherches théoriques sur la structure électronique de molécules contenant des atomes hybridés en sp	Alain Pellégatti
138-149	Self-consistent molecular orbital calculations on organoboron compounds	D. R. Armstrong and P. G. Perkins
150-156	Some integral Hellmann-Feynman calculations on hydrogen peroxide and ammonia	M. P. Melrose and Robert G. Parr
157-160	On the correction of exchange potentials	P. Gombás
161-164	On certain charge distribution anomalies in conjugated heteroatomic molecules	D. R. Land and F. L. Pilar
165-174	Polyelectronic perturbation treatment of chemical reactivity	G. Klopman and R. F. Hudson
175-177	Some comments on the band structure calculations of linear chains in the semiempirical SCF LCAO crystal orbital approximation	J. Čížek, G. Biczó and J. Ladik
178-180	Pentatriafulvalenes [1]	Amatzya Y. Meyer
181-184	Recensiones	K. Jug

Volume 8, Number 3 / January 1967

185-191	Theoretical electronic transition probabilities of heteronuclear diatomic molecules	S. R. Paglia
192-202	Perturbed SCF MO calculations. Electrical polarizability and magnetic susceptibility of HF, H₂O, NH₃ and CH₄	R. Moccia
203-211	The inclusion of non-nearest neighbor ß terms in pariser-parr-pople type S.C.M.O. calculations	R. L. Flurry, E. W. Stout and J. J. Bell
212-222	Sur les rôles respectifs des électrons σ et π dans les propriétés des dérivés halogénés des molécules conjuguées. Application à l'étude de l'uracile et du fluorouracile	H. Berthod, Cl. Giessner-Prettre and A. Pullman
223-227	Van der Waals-London interaction energies in hydrogen bonding between purine and pyrimidine base analogues	Bernard Pullman and Jacqueline Caillet
228-235	Crystal, molecular and electronic structure of 1,1-diaryl-2-halogenoethylenes	Gian Luigi Casalone, Carla Mariani, Angelo Mugnoli and Massimo Simonetta
236-243	Quantenchemische Untersuchung der Reaktionsfähigkeit von π-Elektronen-Systemen in angeregtem Singulett- und Triplettzustand	N. Tyutyulkov, F. Fratev and D. Petkov
244-248	Aproximate pairing properties of SCF solutions in highly symmetric heteroatomic systems	Jaroslav Koutecký
249-259	Recherches sur la géométrie de quelques hydrocarbures non-alternants: son influence sur les énergies de transition, une nouvelle définition de l'aromaticité	André Julg and Philippe François
260-272	Trigonale kristallfelder in oxidischen spinellverbindungen	Dirk Reinen
273-276	Walsh's rules for AH₄ systems derived from united atom molecular orbitals	Antony F. Saturno
277-280	Note sur le dimère d'éthylène en méthode de Hückel généralisée	M. Garcia Sucre and A. Tallet
280	Unidimensional model for optical rotatory power	M. Maestro, R. Moccia and G. Taddei

Volume 8, Number 4 / January 1967

281-284	Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with gaussian type functions	S. S. Seung, M. C. Harrison and I. G. Csizmadia
285-291	Molecular orbital energy levels for the sulfate Ion	David M. Bishop
292-299	Modellrechnungen zur symmetrischen Vierzentrenbindung. II	P. Kadura
300-305	An omega technique study of proton hyperfine coupling constants	A. Hinchliffe
306-311	Unrestricted hartree-fock calculation of spin distributions in some radical anions exhibiting restricted rotation about a carbon carbon bond	N. K. Ray and P. T. Narasimhan
312-318	Structure électronique du borazane BH₃—NH₃	A. Veillard, B. Levy, R. Daudel and F. Gallais
319-333	The electronic structure and spectrum of tropone	Haruo Hosoya and Saburo Nagakura
334-340	Cross sections for transitions between fine structure components of second group excited atoms induced by collisions with noble gas atoms	A. I. Voronin and V. A. Kvlividze
341-357	An analysis of the polarizabilities in some conjugated molecules	Myriam Segre Giambiagi and Mario Giambiagi
358-360	Overlap integrals of clementi orbitals for bonds involving some first row atoms	L. Klasinc, D. Schulte-Frohlinde and M. Randić
360	Erratum

Volume 8, Number 5 / January 1967

361-366	SCF MO calculations of ultraviolet electronic spectra of azanaphtalenes with the variable Β approximation	Bernard Tinland
367-375	A semiempirical method for treating unsaturated molecules in terms of electron pair functions	Gy Büti
376-382	The virial theorem for non-coulombic interactions and scaled approximate wave functions	Hans-Herbert Schmidtke
383-389	The use of improved atomic orbitals in the evaluation of zero-field splitting integrals	Diana Capello and Alberte Pullman
390-403	The use of perturbation methods for the study of the effects of configuration interaction	S. Diner, J. P. Malrieu and P. Claverie
404-423	Use of perturbation methods for the study of configuration interaction effects	J. P. Malrieu, P. Claverie and S. Diner
424-426	étude théorique de l'équilibre cis ⇄ trans entre les formes isomères de la p. benzoquinone dioxime	Claude Leibovici
427-430	The integral Hellmann-Feynman theorem applied to hydrogen peroxide	Stuart M. Rothstein and S. M. Blinder
431-433	Recensiones	Th Rami and H. Kelm
433	Crystal, molecular and electronic structure of 1,1-diaryl-2-halogenoethylenes	Gian Luigi Casalone, Carla Mariani, Angelo Mugnoli and Massimo Simonetta

Volume 9, Number 1 / January 1967

1-16	Ground states of σ-bonded molecules	N. Colin Baird and Michael J. S. Dewar
17-25	Spektroskopische und theoretische Untersuchungen am Borazolmolekül und seinen Bortrihalogenoderivaten	Karl Hensen and Klaus Peter Messer
26-37	Torsionsabhängige Beiträge zur Spin-Bahn-Kopplung in organischen Molekülen	Udo Sommer
38-50	LCAO-MO-SCF-CI semi-empirical π-electron calculations on heteroaromatic systems	G. W. Pukanic, D. R. Forshey, Br. Jerome D. Wegener and J. B. Greenshields
51-56	SCF MO CI calculations on the electronic spectra of fluorenone and related compounds	Haruo Kuroda and Tosiyasu L. Kunii
57-66	The electronic structure and spectrum of the geometric isomers of 1,4-diphenyl-1,3-butadiene	Gunnar Wettermark and Robert Schor
67-81	Die horizontale Korrelation in π-Elektronensystemen und ihre Beschreibung durch Elektronenpaarfunktionen	Volker Staemmler and Werner Kutzelnigg
82-91	An improved semi-empirical Hückel-method for the study of physico-chemical properties of aromatic systems	H. P. Figeys and P. Dedieu
92-95	Théorie excitonique des constantes de couplage nucléaires dans les molécules organiques	Claudette Barbier and Gaston Berthier
96-98	S.C.M.O. π-electron calculations of the spectra and ionization potentials of some methyl substituted benzenes	R. L. Flurry
99	Annotatio et erratum	W. A. Bingel
100-102	Recensiones	W. H. Eugen Schwarz and C. Schäffer

Volume 9, Number 2 / January 1967

103-115	Ab initio study of the molecular geometry and properties of nitrosyl fluoride	Sigrid D. Peyerimhoff and Robert J. Buenker
116-122	The infrared spectra of hydrogen-bonded crystals	Yves Maréchal and Andrzej Witkowski
123-132	Etude théorique d'une chaine polyénique infinie par la méthode LCAO-SCF-CO	J. M. André and G. Leroy
133-139	On the complex hybridization of orbitals of s and p type	Olle Mårtensson and Yngve öhrn
140-150	MO-LCAO-Berechnungen an schwefelhaltigen π-Elektronensystemen	Jürgen Fabian, Achim Mehlhorn and Gudrun Tröger
151-170	Magnetic properties of transition metal ion cubic ⁵T₂ terms in axial ligand fields	E. König and A. S. Chakravarty
171-181	Magnetic properties of transition metal ion cubic ⁵T₂ terms in axial ligand fields	E. König, A. S. Chakravarty and K. Madeja
182-191	Structure électronique et stabilité thermique d'heterocycles appartenant à la serie de l'imidazole et du thiazole	Maurice Gelus, Paul-Marie Vay and Gaston Berthier
192-196	Spin densities in some simple parasemiquinones	Brian L. Silver
197-198	Comment on the kinetic energy components of LCAO-molecular orbitals by Harold Baumann and Edgar Heilbronner	Murray Geller

Volume 9, Number 3 / January 1968

199-209	Die Bestimmung von Orbitalreihenfolgen in symmetrischen Molekülen auf Grund der Topologie und Struktur	Hans-Herert Schmidtke
210-221	The electronic structure and spectrum of the silver(I)perchlorate-pyridine complex	Yukako Bando and Saburo Nagakura
222-229	Electronic structure and absorption spectra of indolizines	V. Galasso, G. Alti and A. Bigotto
230-241	Evaluation des facteurs de diffusion bicentriques par la méthode de la fonction zeta	C. R. Guerillot, J. P. Ganachaud and R. Lissillour
242-252	Molecular orbital calculations on the preferred conformation of nucleosides	Frank Jordan and Bernard Pullman
253-259	The mechanism of long-range proton-proton coupling	R. Ditchfield, G. T. Jones and J. N. Murrell
260-267	The Iterative Extended Hückel Method (IEHM)	B. J. Duke
268-274	Study of the transition state in the isomerization of trans-N₂F₂ to cis-N₂F₂ by extended Hückel theory	N. K. Ray and P. T. Narasimhan
275-277	An ab initio SCF-LCAO-MO study of the nitrogen inversion barriers in ammonia and in ethylenimine	A. Veillard, J. M. Lehn and B. Munsch
278	Recensiones	Massimo Simonetta and C. Sandorfy

Volume 9, Number 4 / January 1968

279-287	All valence-electrons calculations of the biological purines and pyrimidines	C. Giessner-Prettre and A. Pullman
288-295	LCAO-MO-SCF-CI semi-empirical π-electron calculations on heteroaromatic systems	D. R. Forshey, G. W. Pukanic, Br. Jerome D. Wegener and J. B. Greenshields
296-302	Application of variation perturbation theory to some one-center problems of quantum chemistry	Karl Heinz Hanseen
303-311	Nonlinear parameters in the Least-Squares Local Energy Method	Donald K. Harriss and Ronald K. Roubal
312-323	Semiempirical calculations on triplet and doublet states	G. Wagniére
324-329	Simple accurate two-centre wave-functions for homonuclear diatomic molecules	M. Cohen, Brenda H. Dorrell and R. P. McEachran
330-332	An extension of the least squares local energy method to perturbed systems	D. W. Davies
333-335	Free valence indices of carbon in heterocyclic compounds	J. N. Herak and N. Trinajstić
336-338	Nichtnachbar-Matrixelemente in der HMO-Methode	D. Leupold
339-343	Nichtnachbar-Matrixelemente in der HMO-Methode	Martin Klessinger
344	Modellrechnungen zur symmetrischen vierzentrenbindung. II	P. Kadura

Volume 9, Number 5 / January 1968

345-365	Zur Wechselwirkung von π- und σ-Elektronen in der Theorie ungesättigter Moleküle	M. Jungen and H. Labhart
366-374	Zur Wechselwirkung von π- und σ-Elektronen in der Theorie ungesättigter Moleküle	M. Jungen and H. Labhart
375-381	Calcul des facteurs de diffusion polycentriques sur une base de fonctions Gaussiennes	C. R. Guerillot, J. P. Ganachaud and R. Lissillour
382-389	Approximate wave functions for excited states: Energies and dipole moments of the 2pσ state of HeH⁺²	M. Cohen, Brenda H. Dorrell and R. P. Mceachran
390-400	Semi-empirical molecular orbital computations	L. G. Vanquickenborne and S. P. McGlynn
401-411	Multi-conformational compounds with two absorbing groups	Amatzya Y. Meyer
412-416	Calculation of σ→π^* and π→σ^* transitions in vinylboranes	D. R. Armstrong and P. G. Perkins

Volume 10, Number 1 / January 1968

1-12	Some comments on the parameter choices for S.C.M.O. calculations on five membered heteroatomic π-electron systems	R. L. Flurry and J. J. Bell
13-22	Criteria for bond orbitals and optimum hybrids	R. McWeeny and G. Re
23-32	Torsion barriers of end-groups in cumulenes	Yuri A. Kruglyak and G. G. Dyadyusha
33-42	Indices de liaison et isomérie de valence	G. Feler
43-46	On the crystal structure of purine	B. Pullman, H. Berthod and J. Caillet
47-64	Electronic structure and spectra of organic molecules	J. S. Kwiatkowski
65-72	The variable core approach in the SCF MO calculation of heteroatomic systems	Kichisuke Nishimoto
73-78	The electronic structure of angular polyphenes	R. M. Hedges and L. F. Phillips
79-85	Anisotropy of diamagnetic susceptibility of alternant hydrocarbons	J. Nowakowski
86-89	Aromatic hydrocarbon-carbonium ion molecular complexes	Martin Feldman and S. Winstein
90	Recensio	B. Pullman

Volume 10, Number 2 / January 1968

91-110	Näherungsformeln für spiegelungsantimetrische Moleküleigenschaften	Ernst Ruch and Alfred Schönhofer
111-118	A self consistent field molecular orbital treatment, including excited states of cyclopropane, ethylene oxide and ethylenimine	D. T. Clark
119-154	Spin-mixed states of ferric ion in complexes of tetragonal symmetry
155-180	Spin-mixing and the different spin states of ferric ion in tetragonal symmetry
181-186	Numerical evaluation of matrix elements of the electric field and electric field gradient operators in a slater basis set	Carla Guidotti and Oriano Salvetti
187-188	Application of CNDO/II to some hydrogen-bonded systems	A. Ocvirk, A. Ažman and D. Hadži
189-192	Models for the theory of the hydrogen bond: Linear H^3/−	T. E. Haas and M. J. Feinberg

Volume 10, Number 3 / January 1968

193-208	Theory of electronic effects in the formation of the trimethylamine-trimethylboron addition complex	S. Ehrenson
209-221	Environmental effects in the MO treatment of the trimethylamine-trimethylboron addition reaction	S. Ehrenson
222-230	¹⁴N Hyperfine structure of triphenylaminium radical ions	Mahboob Mohammad and Benson R. Sundheim
231-239	All valence-electrons calculations on purines and pyrimidines	A. Pullman, E. Kochanski, M. Gilbert and A. Denis
240-246	LCAO-MO-SCF-CI semi-empirical π-electron calculations on heteroaromatic systems part III. Azines	G. W. Pukanic, D. R. Forshey, Br. Jerome D. Wegener and J. B. Greenshields
247-253	Further studies on configuration interaction in the molecular orbital theory of π-systems	Thomas W. Stuart and Norman L. Allinger
254-262	Application of the AMO method to the naphthalene molecule	Z. Silberman and R. Pauncz
263-268	Theory of deuterium effect on the ESR spectra of cyclic polyene radicals a semiempirical approach	M. Rossi, P. L. Nordio and G. Giacometti
269-284	Non-empirical LCAO-MO-SCF-CI calculations on organic molecules with Gaussian type functions	M. A. Robb and I. G. Csizmadia
285-286	Hyperconjugation and induction in the methyl benzenes	C. A. Coulson
287-288	Recensio	K. Jug

Volume 10, Number 4 / January 1968

289-300	Structure électronique et spectres de resonance paramagnétique électronique des radicaux vinyle et cyclopropyle	Yves Ellinger, André Rassat, Robert Subra and Gaston Berthier
301-310	Spectral band shape of absorption and emission of molecules in dense media	Sheng Hsien Lin
311-315	Étude théorique de l'oxime de l'acroléine	Claude Leibovici
316-324	Basis of extended Hückel formalism	G. Blyholder and C. A. Coulson
325-330	The use of Hückel theory charge densities and localization energies for the prediction of kinetic and thermodynamic factors involved in an assumed model for the hydrohalogenation of 1,3-butadiene, isoprene and chloroprene	M. D. Jordan and F. L. Pilar
331-336	Force constants
337-341	Ligand field splitting for a diffuse charge model	V. Bonačić and M. Randić
342-351	Semi-empirical LCAO-SCF molecular orbital calculations for selected homo-substituted benzenes	B. Ford
352-356	The π-inductive effect of the ammonio (NH	D. T. Clark
357-360	Über die Berechnung der Elektronenenergie eines Moleküls aus dem Erwartungswert der kinetischen Energie	L. Knöll
361-363	Electronic spectrum of 2,6-di(diethylamino)purine	J. S. Kwiatkowski
364-366	Use of orthogonalised atomic orbitals in π-electron systems	J. A. Chapman and D. P. Chong
367-371	Fonctions autocohérentes et intégrales radiales pour les ions de la série du fer	Françoise M. O. Michel-Calendini and Maurice R. Kibler
372-376	Possible “ferromagnetic states” of some hypothetical hydrocarbons	Noboru Mataga

Volume 10, Number 5 / January 1968

377-387	Ab initio calculations on small hydrides including electron correlation
388-392	Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions
393-405	Hybridization and correlation in a model calculation of a two-electron bond	Beniamino Cadioli, Ugo Pincelli and Giuseppe Re
406-422	Quantenmechanische Zweizentren-Coulomb-Modelle für Acetylen, Äthylen und Äthan	Hermann Hartmann and Klaus Helfrich
423-434	Extended Hückel calculations on the conformation and structure of thymine photodimers	Frank Jordan and Bernard Pullman
435-446	1,2,5-, 1,3,4- and 1,2,4-Oxadiazoles
447-453	Physical nature of the chemical bond
454-457	Double orbital exponent SCF functions for H₂O, NH₃, CH₄	Carla Guidotti and Oriano Salvetti
458-460	Calculation of proton coupling constants for dibenzothiophene radical anion	A. Hinchliffe and N. Trinajstić
461-464	On the electronic structure of the hydrogen-bond: Formamide and its dimers	A. Pullman and H. Berthod
465-466	Recensiones	Karl Hensen, H. Gebelein and Ernst-Albrecht Reinsch
467	Erratum	J. P. Malrieu, P. Claverie and S. Diner
467	Erratum	D. T. Clark

Volume 11, Number 1 / January 1968

1-7	Effect of ionic lattices on electronic structures of polyatomic ions	R. D. Brown, M. F. O'Dwyer and K. R. Roby
8-25	Electronic structure of the permanganate ion	J. P. Dahl and H. Johansen
26-30	Electronic structures of tetrahedral CrO₄²⁻, VO₄³⁻ and TiCl₄	J. P. Dahl and H. Johansen
31-37	Some effects of protonation on the electronic structure of pyridine and cytosine	Armelle Denis and Marcel Gilbert
38-50	A molecular orbital approach to electronegativity equalization	N. C. Baird, J. M. Sichel and M. A. Whitehead
51-58	Solutions of octacyanometallate anions	D. G. Blight and D. L. Kepert
59-74	Méthode directe de calcul des effets d'écran dans les atomes	Louis Pujol and Jacques-Claude Simon
75-80	Ein Beitrag zur Koordinatenstreckung und Störungsrechnung bei Mehrzentrensystemen	Günter Gliemann
81-84	Comment on the Extended Hückel method applied to transition metal complexes	P. W. Smith, R. Stoessiger and A. G. Wedd
85-88	Note on the Hylleraas-Eckart split-shell description of the groundstate of atomic two-electron systems	Marten J. Hoor

Volume 11, Number 2 / April 1968

89-96	FEMO treatment of all trans-polyenes with parametric energy dependences	S. R. La Paglia
97-106	Ionization potentials and electron affinities of carbo- and heterocyclicπ-conjugated molecules	Tosiyasu L. Kunii and Haruo Kuroda
107-118	Berechnung ketten- und ringförmiger Phosphorwasserstoffe nach einem erweiterten MO-LCAO-Verfahren	K. Issleib and W. Gründler
119-127	Rôle de la polarisation dans les moments dipolaires des complexes dits ≪ de transfert de charge ≫	Marie-José Mantione
128-134	Recherches sur la géometrie de quelques hydrocarbures non-alternants: Cas des molécules possédant plusieurs structures possibles (pentalène, heptalène, azulène)	Philippe François and André Julg
135-144	The determination of SCF LCAO solutions for open shell configurations	Derek H. Sleeman
145-155	The electronic structures of pyridine-N-oxide and related compounds	E. M. Evleth
156-158	Unrestricted Hartree-Fuck calculations of spin density distributions in the radical anions of some heterocycles derived from thiophene, furan and pyrrole	N. K. Ray and P. T. Narasimhan
159-164	On the calculation of molecular dipole moments	Claude Giessner-Prettre and Alberte Pullman
165-166	Zero-field splittings in aromatic triplet states
167-168	Electronic spectra of the 2-oxypurine isomers	J. S. Kwiatkowski
169-173	Structure électronique comparée des isomères conjugués du benzène	Lionel Praud, Philippe Millie and Gaston Berthier
174-177	Repulsion integral parametrization of the SCF LCAO MO CI method for nitrogen heteroaromates	H. Chojnacki
178-181	A molecular orbital study of the difluorodiazine (N₂F₂) system	W. C. Herndon, J. Feuer and L. H. Hall
182	Recensio	J. A. A. Ketelaar

Volume 11, Number 3 / January 1968

183-192	Homochiralität als Klassifizierungsprinzip von Molekülen spezieller Molekülklassen	Ernst Ruch
193-204	Vergleich einiger vereinfachter Methoden zur Lösung des SCF-Problems bei Systemen mit ungepaarten Elektronen	Martin Jungen
205-209	Constrained variations for diatomic forces and force constants	D. P. Chong
210-219	über eine Korrektion des statistischen Besetzungsverbotpotentials	P. Gombás
220-238	Semi-empirical all valence electrons SCF-MO-CNDO theory	J. M. Sichel and M. A. Whitehead
239-253	Semi-empirical all valence electrons SCF-MO-CNDO theory	J. M. Sichel and M. A. Whitehead
254-262	Semi-empirical all valence electrons SCF-MO-CNDO theory	J. M. Sichel and M. A. Whitehead
263-270	Semi-empirical all valence electrons SCF-MO-CNDO theory	J. M. Sichel and M. A. Whitehead
271-273	The electronic properties of conjugated ions. II	A. Hinchliffe and N. Trinajstic
274-277	Atomic three-electron integrals for correlated Slater-type s orbitals	P. John Roberts
278	Recensio	R. Hoppe

Volume 11, Number 4 / January 1968

279-295	The electronic absorption spectra and the electronic structures of cytosine, isocytosine, and their anions and cations	Hiroshi Morita and Saburo Nagakura
296-306	Theoretische Überlegungen zur Cyclooctatetraensynthese nach Reppe	Ernst -Albrecht Reinsch
307-324	Das Kombinierte Näherungsverfahren	W. H. Eugen Schwarz
325-343	Theoretical studies on the electronic spectra of substituted aromatic molecules	F. P. Billingsley and J. E. Bloor
344-357	Quantum mechanical calculations on barriers to internal rotation	M. -Cl. Moireau and A. Veillard
358-360	Electronic spectra of diaminopyridines	J. Budzlński and J. S. Kwiatkowski
361-364	Structure électronique de quelques dérivés nitrés insaturés (méthode L.C.A.O. améliorée)	Maurice Bonnet
365-368	Simple electrostatic model for the I — A approximation	Antony F. Saturno

Volume 11, Number 5 / January 1968

369-376	Preliminary calculations on excited states of the oxygen molecule	Hiroshi Taketa, Hiroshi Tatewaki, Okio Nomura and Kimio Ohno
377-384	Das Kombinierte Näherungsverfahren	W. H. Eugen Schwarz
385-389	An SCF-CI study of steric effects in hydrocarbon molecules containing phenyl or naphtyl groups, in relation with their electronic spectra	Bernard Tinland
390-400	Theoretical calculation of the structure and electronic properties of dihydrothymines and dihydrouracils	Frank Jordan
401-410	Extended Hückel method: Calculation of the ethylene force field	J. Paldus and P. Hrabě
411-416	Electronic structure and spectra of fused n/m ring systems with one or two bridgehead nitrogen atoms	V. Galasso and G. Alti
417-422	Electronic structure and spectra of fused n/m ring systems with one or two bridgehead nitrogen atoms	V. Galasso
423-433	Une méthode simple de calcul des structures électroniques (σ + π) des borazines et des boroxines substitués de symétrie D_3h: une estimation théorique de l'aromaticité comparée de ces molécules	Jean -François Labarre, Marcel Graffeuil, Jean -Paul Faucher, Maurice Pasdeloup and Jean -Pierre Laurent
434-440	H-H-interactions in the region of small orbital overlap	J. N. Murrell and G. Shaw
441-451	A comparison of different contractions for molecular calculations with gaussian-type functions	C. Salez and A. Veillard
452-454	A CNDO study of steric effects in biphenyl	Bernard Tinland
455-458	Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions	Jon Thorhallsson, Carolyn Fisk and Serafin Fraga
459-462	A note on the treatment of quadruple excitations in configuration interaction	J. G. Stamper
462	Homochiralität als klassifizierungsprinzip von molekülen spezieller molekülklassen	Ernst Ruch

Volume 12, Number 1 / January 1968

1-17	Local electronic states in long polyene chains	G. F. Kventsel and Yuri A. Kruglyak
18-28	Torsion barriers of end-groups in cumulenes	Yuri A. Kruglyak and G. G. Dyadyusha
29-33	Further theoretical studies of the structure and electronic spectrum of cyclobutadiene	N. L. Allinger and J. C. Tai
34-47	Etude théorique de derives substitués du benzène	Claude Leibovici
48-56	Etude théorique de derives substitués du benzène	Claude Leibovici
57-65	Correlated one-center wavefunctions for two-electron molecules	F. Grein and T. -J. Tseng
66-79	Influence of σ systems on the ππ^* transition energies: A simple application to the series of linear polyenes	Armelle Denis and Jean -Paul Malrieu
80-84	Physical properties of many-electron atomic systems evaluated from analytical Hartree-Fock functions	Jon Thorhallsson, Carolyn Fisk and Serafin Fraga
85-86	Electronic structure of dioxazines	Bernard Tinland
87-90	Nuclear repulsion effects in molecular bonding	M. Cohen and R. P. McEachran
91-94	An ab initio SCF-LCAO-MO study of the nitrogen inversion barriers in methylenimine, diimide and carbodiimide	J. M. Lehn and B. Munsch

Volume 12, Number 2 / January 1968

95-103	Optimum parametrization of the Pople-Santry-Segal method of treating all valence electrons	R. D. Brown and F. R. Burden
104-116	Vibrational analysis of free nine-atomic and bound five-atomic tetrahedral molecules	Wahby Wadia
117-126	Electronic structures of the Meisenheimer and Janovsky complexes	Haruo Hosoya, Sumie Hosoya and Saburo Nagakura
127-137	Boron-boron bonding in pentaborane-9	J. F. Larcher and J. W. Linnett
138-150	Calcul par double perturbation de l'interaction dipolaire spin-spin dans les molécules	B. Levy and E. Kochanski
151-165	An improved LCAO-MO-SCF π-electron method	O. W. Adams and R. L. Miller
166-174	Asymptotic calculation of some exchange integrals	S. Ja. Umanski and A. I. Voronin
175-177	Parameters for multiple constraints	D. P. Chong and Margaret Lowe Benston
178-182	Calculation of hyperfine field and quadrupole splitting in ferriprotoporphyrin IX chloride (Hemin)	M. F. Rettig, P. S. Han and T. P. Das

Volume 12, Number 3 / January 1968

183-199	CI method for the study of general molecular potentials	Robert J. Buenker and Sigrid D. Peyerimhoff
200-205	MO-LCAO-calculations on sulfur containing π-electron systems	Jürgen Fabian
206-213	Untersuchung der UV-Absorptionsspektren einiger Pyridin-Additionsverbindungen	Karl Hensen and Walter Sarholz
214-228	“d-Orbital” effects in silicon substituted π-electron systems	Jürgen Kroner and Hans Bock
229-242	A semiempirical method based on geminal functions	A. Ciampi and L. Paoloni
243-246	Correlated one-center wavefunctions for two-electron molecules	F. Grein and T. -C. Chang
247-255	PPP-Berechnungen und Vergleich der Elektronenspektren von iso-π-elektronischen Sauerstoff-, Stickstoff-, Schwefel- und Selenheterocyclen	J. Fabian, A. Mehlhorn and R. Zahradník
256-260	Exact solution of an electron trapped in a spherical cavity and applications to the F center in alkali halides	John D. Zahrt and Sheng Hsien Lin
261-266	VESCF calculations of the spectra of some hydrocarbons containing triple bonds	Julia C. Tai and Norman L. Allinger

Volume 12, Number 4 / January 1968

267-278	SCF-π-electron calculations using orthogonalised atomic orbitals	Keith D. Warren and John R. Yandle
279-292	SCF-π-electron calculations using orthogonalised atomic orbitals	Keith D. Warren and John R. Yandle
293-306	Electronic structure of octacyanides of molybdenum IV and V according to the SCCC MO method	A. Gołcebiewski and H. Kowalski
307-312	Quasistationäre Zustände in der konischen Potentialmulde	E. E. Nikitin
313-318	Zum C-H-Bindungsmoment von Methan, Äthan, Äthylen und Acetylen	E. Gey, U. Havemann and L. Zülicke
319-324	MO-LCAO-Berechnungen an schwefelhaltigen π-Elektronensystemen	J. Fabian, K. Fabian and Horst Hartmann
325-329	Low temperature absorption spectra of CrO₄⁼ in K₂SO₄ and VO₄^≡ in Na₃PO₄ · 12H₂O	J. C. Duinker and C. J. Ballhausen
330-332	Rotationsspektrum von Trichlorsilan in angeregten Schwingungszuständen	H. Hartmann, W. Winkle and M. Mitzlaff
333-336	The radii of spherical ions	M. F. C. Ladd
337-340	On the method of solving constrained secular equations	D. P. Chong
341-343	Note on an integral of A. F. Saturno	C. A. Coulson
344-348	Zur Invarianz in der LCAO MO Theorie	Herbert Fischer and Herbert Kollmar

Volume 12, Number 5 / January 1968

349-359	The electronic structures and spectra of nonbenzenoid aromatic hydrocarbons containing the cyclopropenyl ring	H. Yamaguchi, T. Nakajima and T. L. Kunii
360-372	Valence-shell calculations on polyatomic molecules	J. E. Bloor, B. R. Gilson and F. P. Billingsley
373-378	Electronic spectrum and π-electron delocalization of imidazole	H. Chojnacki
379-386	An investigation of definitions of the charge on an atom in a molecule	E. W. Stout and P. Politzer
387-396	Molecules-in-molecules calculations on some conjugated carbonyl compounds	T. G. Edwards and R. Grinter
397-404	Application of the extended separated pair theory to the π-electrons of trans-butadiene without zero differential overlap approximation	E. Kapuy
405-411	Gaussian basis set for molecular wavefunctions containing second-row atoms	A. Veillard
412-426	Cyclisation du butadiéne en modes corotatoire et disrotatoire	G. Feler
427-430	Calculation of the U.V. Spectrum of p-disilylbenzene	P. G. Perkins
431-435	On the use of integral electron cusp conditions as constraints	C. P. Yue and D. P. Chong

Volume 13, Number 1 / January 1969

1-17	Localized bond orbitals and the correlation problem	S. Diner, J. P. Malrieu and P. Claverie
18-45	Localized bond orbitals and the correlation problem	J. P. Malrieu, P. Claverie and S. Diner
46-55	GF calculation with minimal and extended basis sets for H₂O, NH₃, CH₄ and H₂O₂	Pier Filippo Franchini and Claudio Vergani
56-64	Semi-empirical π-electron calculations	Margaret L. Bailey
65-78	An attempted application of the extended hückel molecular orbital approach to reactions involving charged species	A. C. Hopkinson, R. A. McClelland, K. Yates and I. G. Csizmadia
79-80	Calculation of electronic spectra of pyrido [2,3-d]pyridazine and pyrido[3,4-d]pyridazine	G. Favini and G. Buemi
81-90	Hydrogen bonding: A molecular orbital treatment by the EHT and the CNDO/2 methods of methanol and of formic acid	A. S. N. Murthy, R. E. Davis and C. N. R. Rao

Volume 13, Number 2 / January 1969

91-105	Elektronenwellenfunktionen und Terme zweiatomiger Moleküle bei großen Atomabständen	S. Ja. Umanskij and E. E. Nikitin
106-108	Isoelectronic molecules	Bernard J. Laurenzi
109-114	Valence bond study of the B¹σ_u⁺ state of the hydrogen molecule	Aage E. Hansen and Kai Kampp
115-124	Electronic structure of high π-electron systems (graphite, polyacene, cumulene)	I. A. Misurkin and A. A. Ovchinnikov
125-138	Semi-empirical molecular orbital calculations the electronic structure and the spin-orbit coupling in azabenzenes	Teijiro Yonezawa, Hajime Katô and Hiroshi Kato
139-148	Range relaxation	Philip Empedocles
149-154	Electronic structure and spectra of organic molecules	J. S. Kwiatkowski
155-158	A procedure for obtaining lower bounds for ground state energies of atoms and molecules	M. Bersohn, M. Glicksohn and J. Stewart
159-161	Studies of off-diagonal hypervirial constraints	C. P. Yue and D. P. Chong
162-164	E.H.M.O. calculations on the actual conformations of thymine photodimers	Norman Camerman and S. C. Nyburg
165-170	A perturbation treatment for two-electron atomic systems with correlation in zero order	K. Jankowski
171-174	A CNDO CI study of the electronic structure and spectrum of nitrobenzene	B. Tinland

Volume 13, Number 3 / June 1969

175-194	Interpretation of electronic spectra of aromatic hydrocarbons by the “molecules in molecules” method	Giorgio Favini, Aldo Gamba and Massimo Simonetta
195-212	Charge influence in semi-empirical calculations of heteroatomic ionic and neutral molecules	Göran Karlsson and Olle Mårtensson
213-219	A reparametrization of the CNDO method I. Hydrocarbons	H. Fischer and H. Kollmar
220-229	The role of the doubly excited configurations in the π-electronic structure of the croconate anion	Kazuyoshi Sakamoto and Y. J. I'Maya
230-248	The geometries of molecular complexes: An extended Hückel approach	D. B. Chesnut and R. W. Moseley
249-258	Oscillator strengths for electronic spectra of conjugated molecules from transition gradients III. Polyacenes	A. J. McHugh and M. Gouterman
259-261	Bonding properties in organolithium aggregates	Gary R. Peyton and William H. Glaze
262-263	A CNDO and INDO calculation of nuclear spin-spin coupling constants in HF, HF₂⁻ and H₂F₃⁻	A. Azman, B. Borštnik and J. Koller
264	Recensio	K. Jug

Volume 13, Number 4 / January 1969

265-277	The effect of σ and π singly-excited configurations in the calculation of excited states by the CNDO and INDO approximations	Claude Giessner-Prettre and Alberte Pullman
278-287	Ab initio Calculations on cytosine, thymine and adenine	B. Mely and A. Pullman
288-296	The electron density-bond order matrix and the spin density in the restricted CI method	V. I. Danilov, Yuri A. Kruglyak and V. I. Pechenaya
297-307	Etude théorique de dérivés substitués du benzène	Odilon Chalvet and Claude Leibovici
308-312	Pariser-Parr-Pople type SCF-MO-CI calculations on pentafluorobenzenes	C. L. Khetrapal and D. K. Rai
313-339	Analyse conformationnelle théorique III. Etude ab initio SCF-LCAO-MO de l'inversion de l'azote dans l'Aziridine et dans l'Oxaziridine	J. M. Lehn, B. Munsch, Ph. Millie and A. Veillard
340-345	Correlation factor for ground state of helium	P. J. Roberts
346-348	Determination of approximate bond dissociation energies by a semi-empirical MO technique	Walter A. Yeranos
349-352	Comparison of Pople-Santry type and Hoffmann type calculations of nuclear spin-spin coupling	W. H. Jeu and G. P. Beneder
353-354	Justification of the Mmataga-Nishimoto approximation	Gareth Roberts and Keith D. Warren

Volume 13, Number 5 / January 1969

355-364	Investigation of the electronic structure of Ticl₄	C. A. L. Becker, C. J. Ballhausen and I. Trabjerg
365-380	Non-empirical LCAO-MO-SCF calculations with gaussian type functions on the electrocyclic transformation of cyclopropyl to allyl	D. T. Clark and D. R. Armstrong
381-408	Hartree-Fock-Roothaan wave functions, electron density distribution, diamagnetic susceptibility, dipole polarizability and antishielding factor for ions in crystals	Eustratios Paschalis and Alarich Weiss
409-420	Some new aspects of π-electron theory	M. V. Basilevsky
421-427	A modified Hückel method for calculating ring current contributions to the diamagnetic susceptibilities of conjugated hydrocarbons	A. T. Amos and H. G. Ff. Roberts
428-432	Spin contamination in PPP unrestricted Hartree-Fock wave functions	D. R. Burnham
432	Erratum	M. F. Rettig, P. S. Han and T. P. Das

Volume 14, Number 1 / January 1969

1-16	Etude théorique du pK des états excités	J. Bertrán, O. Chalvet and R. Daudel
17-25	Valence bond treatment of systems involving orbital degeneracy	Ida Vandoni and Massimo Simonetta
26-38	A CNDO-MO calculation of TiCl₄	C. A. L. Becker and J. P. Dahl
39-47	Quantenchemische Untersuchung der ReaktionsfÄhigkeit von π-Elektronen-Systemen im angeregten Singulett- und Triplettzustand	N. Tyutyulkov and G. Hiebaum
48-54	Frequency shift in the NQR spectra of charge transfer complexes	Yu. K. Maksyutin, T. A. Babushkina, Ye. N. Guryanova and G. K. Semin
55-64	The calculation of valence angles for H₂O and NH₃ using the maximum overlap principle	L. Valko and P. Pelikán
65-70	Etude théorique de dérives substitués du benzène	Odilon Chalvet and Claude Leibovici
71-79	Calcul de constantes de couplage nucléaires spin-spin par la méthode des orbitales moléculaires à l'aide de fonctions d'onde non-empiriques	Claudette Barbier and Gaston Berthier
80-90	SCF MO calculations of heteroatomic systems with the variable Β approximation	Kichisuke Nishimoto, Kimiko Nakatsukasa, Ryoichi Fujishiro and Shunji Kato

Volume 14, Number 2 / January 1969

91-135	On the development of semiempirical methods in the MO formalism	Karl Jug
136-146	On damping in self-consistency cycling procedures	S. Ehrenson
147-162	Comparative borazarobenzenes calculations following different methods	R. Carbó, M. S. Giambiagi and Mario Giambiagi
163-174	On the use of strictly localized orbitals for the description of σ bonds	Rudolf Polák
175	Announcement

Volume 14, Number 3 / January 1969

175-183	The electronic structure of the boron hydrides	S. F. A. Kettle and V. Tomlinson
184-191	Coulomb interaction in the one-dimensional free-electron model	P. John Roberts
192-197	Upper and lower bounds to eigenvalues	R. P. Messmer and F. W. Birss
198-202	Upper and lower bounds to eigenvalues	R. P. Messmer and F. W. Birss
203-205	Upper and lower bounds to eigenvalues	R. P. Messmer and F. W. Birss
206-211	Inclusion of 3d orbitals in calculations involving second row atoms	K. A. Levison and P. G. Perkins
212-220	Organometallic compounds	M. Gielen and C. Depasse-Delit
221-231	The electronic structure of groups of isomeric hetero-aromatic systems	L. Paoloni, M. L. Tosato and M. Cignitti
232-241	A theoretical study of the bond-bond interaction force constant in XF₂ molecules	Roy Bruns, Lionel Raff and J. Paul Devlin
242-249	Electronic aspects of photodimerization of the pyrimidine bases and of their derivatives	V. I. Danilov, Yuri A. Kruglyak, V. A. Kuprievich and V. V. Ogloblin
250-252	Configuration interaction calculations on the dinegative ion of coronene	Annemarie Haupt and G. J. Hoytink
253-257	A two-electron model for the Li₂ molecule	Ugo Pincelli, Beniamino Cadioli and Giuseppe Re
258-260	Extended Hückel MO calculations of the conformation of several amino acids	Lemont B. Kier and Jack M. George
261-262	Relationship between EHT and CNDO/2 calculations	P. R. Andrews

Volume 14, Number 4 / January 1969

263-272	Die Integrale mit elliptischen Gaußfunktionen in der Quantenchemie	P. Drossbach and H. Preuss
273-280	Quantenmechanische Modellrechnung am Diboranmolekül	Karl Hensen
281-304	The electronic structure of cyclopropane, cyclopropene and diazirine an ab initio SCF-LCAO-MO study	E. Kochanski and J. M. Lehn
305-318	Theoretical study of cyclopropene and its C₃H₄ isomers	Sigrid D. Peyerimhoff and Robert J. Buenker
319-328	On a variational method for determining excited state wave functions	Richard P. Messmer
329-338	Calculs non empiriques sur une réaction SN₂ typique	G. Berthier, D. -J. David and A. Veillard
339-349	Structure du radical cyano-vinyle CH₂=Ċ-CN Etude expérimentale et théorique	S. Fenistein, R. Marx, C. Moreau and J. Serre
350-351	Approximate natural orbitals for BH₄⁻, CH₄ and NH₄⁺	Almon G. Turner
352-355	Cyclohexadienyl — A homoaromatic radical?	C. Corvaja and G. Giacometti
356	Erratum	J. M. Sichel and M. A. Whitehead

Volume 14, Number 5 / January 1969

357-362	Calculation of the molecular parameters of small-ring unsaturated hydrocarbons by a refined ω-technique	E. A. Dorko, H. P. Nielsen and W. C. Bahr
363-369	A 2pπ, 3dπ valence bond wave function for the ¹B_1u state of ethylene	Aage E. Hansen
370-382	Non-empirical LCAO-MO-SCF calculations with gaussian type functions on the electrocyclic transformation of cyclopropyl to allyl	D. T. Clark and D. R. Armstrong
383-395	Symmetry properties of the Hückel matrix	U. Wild, J. Keller and Hs. H. Günthard
396-401	Bent bonds in cis-1,2,3-tricyanocyclopropane	Z. B. Maksić and Lj. Vujisić
402-410	Molecular orbitals for components of adenosine triphosphate	Donald B. Boyd
411-414	Structure électronique de quelques dérivés nitrés du dibenzotétrazapentalène	Maurice Bonnet
415-419	Electronic structures of pyridine N-oxide and 4-nitrosopyridine N-oxide	Shunske Kobinata and Saburo Nagakura
420-425	Ultraviolet spectra of, and SCF MO calculations on 6a-thiathiophthens	R. A. W. Johnstone and S. D. Ward
426-428	Semiempirical calculations of singlet-triplet and triplet-triplet transitions	J. Pancíř and R. Zahradník
429-431	Extended Hückel calculations on polypeptide chains	A. Rossi, C. W. David and R. Schor

Volume 15, Number 1 / January 1969

1-11	Semiempirical quantum mechanical studies on some hydrogen bonded systems	James R. Hoyland and Lemont B. Kier
12-19	Some calculations on the ethylene molecule	Sigeru Huzinaga
20-42	Porphyrins XIV. Theory for the luminescent state in VO, Co, Cu complexes	Robert L. Ake and Martin Gouterman
43-56	The electronic structures of urazole, pyrrole, and their ions. The σ-π separability problem	Robert W. Kramling and E. L. Wagner
57-62	CNDO calculations: Electronic spectra and nitrogen-14 N.M.R. shielding constants for some small nitrogen ions	David N. Hendrickson and Paul M. Kuznesof
63-72	Uncoupled Hartree-Fock calculations of the ring current contribution to the chemical shifts in conjugated hydrocarbons	H. G. Ff. Roberts
73-85	Analysis of the natural spin orbitals of the three-electron system: Lithium hydride molecule ion	C. S. Lin
86-88	Zur Deutung des Einflusses von Siliziumsubstituenten auf das Spektrum konjugierter Kohlenwasserstoffe	E. Zeeck
89-90	Relation between torsional frequency and ionization potential of substituent atoms in 1-fluoro-2-haloethanes and allyl halides	J. Lielmezs and B. J. Hagan

Volume 15, Number 2 / January 1969

91-99	The excited states of allene	L. J. Schaad, L. A. Burnelle and K. P. Dressler
100-110	Localized bond orbitals and the correlation problem	S. Diner, J. P. Malrieu, F. Jordan and M. Gilbert
111-122	Possible mechanisms of intermolecular charge transfer and electron transfer processes in the excited electronic state	N. Mataga and O. Tanimoto
123-132	The strengths of bonding and degree of distortion from octahedral symmetry by Mössbauer spectroscopy	R. M. Golding, Fay Jackson and E. Sinn
133-140	Application of the VESCF method to calculation of the electronic spectra of pyridine, pyrrole, and furan	J. C. Tai and N. L. Allinger
141-148	Van der Waals Onteractions in molecular complexes of tetracyanoethylene	Marie José Mantione
149-164	Berechnung der Bandstruktur von ScC und ScN	K. Schwarz, P. Weinberger and A. Neckel
165-173	On the partitioning of energy for Atoms, Ions, and Molecules	Jerry Goodisman
174-180	A semi-empirical calculation of the potential surface for the CH₃^.+CH₂=CH₂ reaction	M. V. Basilevsky and I. E. Chlenov

Volume 15, Number 3 / January 1969

181-195	Ab initio calculation on the H₃ activated complex	A. Riera and J. W. Linnett
196-204	The wave functions of H₂ and symmetrical linear H₃	J. W. Linnett and A. Riera
205-210	Tautomerism in isomeric oxypurines	Bernard Pullman and Hélène Berthod
211-224	Localized bond orbitals and the correlation problem	F. Jordan, M. Gilbert, J. P. Malrieu and U. Pincelli
225-234	Non empirical LCAO-MO-SCF calculations with gaussian type functions on some three membered ring heterocycles	D. T. Clark
235-243	Die Alkalimetallmoleküle nach dem Kombinierten NÄherungsverfahren (KN)	W. H. Eugen Schwarz
244-264	Electronic structures of aromatic amine N-oxides	Masumi Yamakawa, Tanekazu Kubota and Hideko Akazawa
265-268	Amine-imine tautomerism in adenines	Bernard Pullman, Héléne Berthod and Marc Dreyfus
269-270	Recensiones	Günter Reske
271-272	Correlated one-center wavefunctions for two-electron molecules	F. Grein and T.-J. Tseng

Volume 15, Number 4 / January 1969

273-282	Determination of molecular properties by the method of moments. I	M. G. Hegyi, M. Mezei and T. Szondy
283-292	Determination of molecular properties by the method of moments. II	M. G. Hegyi, M. Mezei and T. Szondy
293-302	SCF-π-electron calculations using orthogonalised atomic orbitals	Gareth Roberts and Keith D. Warren
303-310	Deutung der K_α-satelliten bei leichten Elementen	Hermann Hartmann and Dieter Hendel
311-314	Chemische Verschiebung der Röntgen-Sauerstoff-K_α-Linien in den relativ polaren Oxiden BaO, SrO, CaO und MgO	Hermann Hartmann and Dieter Hendel
315-331	Effects of inductive substituents on electronic spectra aza analogs of fluoranthene	Josef Michl
332-343	Configuration-interaction calculations for the ground state of OF₂, NO₂⁻, CN⁻: Canonical orbitals and exclusive orbitals	Rosanna Bonaccorsi, Carlo Petrongolo, Eolo Scrocco and Jacopo Tomasi
344-352	Atomic valence states in molecular orbital theory	G. Doggett
353-364	Gaussian expansions of minimal STO basis for calculations in molecular quantum mechanics	M. Klessinger

Volume 15, Number 5 / January 1969

365-373	Study of the electronic structure of radicals by the CI method	Yuri A. Kruglyak and E. V. Mozdor
374-384	Study of the electronic structure of radicals by the CI method	Yuri A. Kruglyak and E. V. Mozdor
385-392	A molecular orbital study of a dimer model for the hydrated and the ammoniated electron	B. J. McAloon and B. C. Webster
393-412	LCAO-MO-SCF-Indizes chemischer ReaktionsfÄhigkeit und krebserregende Eigenschaft polyzyklischer Kohlenwasserstoffe	F. Hoffmann
413-422	The electronic structure of boron trifluoride	D. R. Armstrong and P. G. Perkins

Volume 16, Number 1 / February 1970

1-21	Hyperfine and quadrupole interactions at nitrogen in hemin	P. S. Han, T. P. Das and M. F. Rettig
22-32	Systematics of the electronic absorption spectra of fused 5–6 ring heterocyclics	E. M. Evleth
33-42	Studies in halogen-halogen bonding
43-50	Emploi d'une méthode de perturbation-variation pour l'étude de la polarisation de spin dans les radicaux libres aromatiques	Hélène Lebrun and Michèle Suard
51-54	Application of a force constraint to an approximate wavefunction of LiH	J. Thorhallsson, J. F. Larcher and D. P. Chong
55-62	Localized orbitals for the oxygen and nitric oxide molecules	D. M. Hirst and Mary E. Linington
63-74	Calculations on some excited states of He⁻	I. Eliezer and Y. K. Pan

Volume 16, Number 2 / January 1970

75-94	Electronic transitions in mono-olefinic hydrocarbons	F. H. Watson, A. T. Armstrong and S. P. McGlynn
95-106	Determination of α and β parameters in approximate SCF MO theories	Karl Jug
107-110	Symmetry rules for predicting the course of chemical reactions	Ralph G. Pearson
111-119	The correspondence between the molecular orbital and differential ionization energies methods	Ricardo Ferreira and John K. Bates
120-125	Atom promotion and bond properties in the hydrogen and the lithium molecules	Peter Politzer
126-144	Electronic wave functions for atoms	Carlos F. Bunge
145-154	Preliminary results on the density matrix structure of the first beryllium¹S excited state	Pedro L. Olympia
155-162	ab inito-Rechnungen über die Behinderung der freien Drehbarkeit der Methylgruppe in Propylen	E. Zeeck

Volume 16, Number 3 / January 1970

163-174	Energy partitioning with the CNDO method	H. Fischer and H. Kollmar
175-193	Approximate molecular orbital theory for inorganic molecules	R. D. Brown and K. R. Roby
194-216	Approximate molecular orbital theory for inorganic molecules	R. D. Brown and K. R. Roby
217-225	On the equivalence of different hamiltonians for the semi-classical radiation theory	Aage E. Hansen
226-238	Multi-conformational compounds with two absorbing groups	Amatzya Y. Meyer
239-242	π-Electron hyperconjugation in organic molecules and ions	N. C. Baird
243-246	Electronic absorption spectra of 3-hydroxypyridine and 5-hydroxypyrimidine	J. S. Kwiatkowski
247-248	Some remarks on the Pariser-Parr-Pople method	Kimio Ohno

Volume 16, Number 4 / January 1970

249-262	The double-bond in ethylene	A. M. S. C. Amaral, J. W. Linnett and C. T. Williamson
263-277	Generalized quantum mechanical two-centre problems	Klaus Helfrich and Hermann Hartmann
278-290	Approximate molecular orbital theory for inorganic molecules	R. D. Brown and K. R. Roby
291-302	Approximate molecular orbital theory for inorganic molecules	R. D. Brown and K. R. Roby
303-308	PPP and CNDO calculations for protonated molecules	Margaret L. Bailey and J. P. M. Bailey
309-315	PPP calculations of the absorption spectra of purines and pyrimidines	Margaret L. Bailey
316-318	The electronic structure of N-methyl-3pyridone and its representation	G. Berthier, B. Lévy and L. Paoloni

Volume 16, Number 5 / January 1970

319-330	The symmetry behaviour of the first-order density matrix and its natural orbitals for linear molecules	W. A. Bingel
331-345	A semi-empirical approach to the estimation of ESR isotropic hyperfine coupling constants in aromatic radicals	M. F. Chiu and B. T. Sutcliffe
346-350	The restriction of spin contamination in unrestricted Hartree Fock wave functions	T. A. Claxton and D. McWilliams
351-372	Analyse conformationnelle théorique	J. M. Lehn, B. Munsch and Ph. Millie
373-376	Coupling coefficients for the octahedral group with orthorhombic components	Lawrence L. Lohr
377-392	Semi-empirical calculations on methyl substituted aromatics	David M. Bishop and Hirotoshi Ito
393-400	Comparison of Omega and PPP techniques for reactivity calculations in methyl-substituted naphthalenes	Le -Khac Huy and W. Forst
401-402	Uses of pair energy techniques in molecular calculations: The ammonia molecule	C. F. Bender

Volume 17, Number 1 / January 1970

1-14	Methylaluminium compounds
15-17	Methylaluminium compounds
18-34	A comparison of molecular orbital and crystal field calculations of ferric heme compounds	Gilda Hakris-Loew
35-48	Electronic structure and spectra of organic molecules
49-60	Recherches sur la structure électronique de composés soufrés (méthode L.C.A.O. améliorée)
61-68	Excited orbitals of sulphur in aliphatic and unsaturated sulphides	G. L. Bendazzoli, F. Bernardi and P. Palmieri
69-73	Studies on the electronic structure of conjugated systems	Miguel Melgarejo and Serafin Fraga
74-80	The perturbation theory for non-degenerate states and the extended Hückel method	Ramon Carbo
81-84	Vaporization energy change and vibrational frequency shift in substituted mono-halo-benzenes	J. Lielmezs, J. B. Butler, H. C. Henry and R. G. Orr
85-88	Aspects of the electron distribution in adenine, thymine and cytosine as given by probability density curves from nonempirical calculations	A. Pullman, M. Dreyfus and B. Mély
89-90	De structura electronica et stereochimica ionis Cu(NO₂)	Derek W. Smith

Volume 17, Number 2 / January 1970

91-96	N. M. R. coupling constants	A. Hinchliffe and D. B. Cook
97-108	Etats de valence ²Π et ²Δ des molécules isoélectroniques N₂⁺, CN et CO⁺	Françoise Guérin
109-119	A non-empirical study of hydrogen bonding in the dimer of formamide	M. Dreyfus, B. Maigret and A. Pullman
120-130	Configuration mixing involving σ and π orbitals	Claude Giessner-Prettre and Alberte Pullman
131-144	Modellrechnungen an einigen Siliziumwasserstoffverbindungen vom Typ SiH_n, SiH_n⁺ und SiH_n⁻ nach der Einzentrenmethode	Hermann Hartmann, Lothar Papula and Wolfgang Strehl
145-150	Determination de bases de gaussiennes optimales pour les molécules	D. -J. David and B. Mely
151-154	Uncoupled Hartree-Fock calculations of the ring current properties of some heterocyclics	H. G. Ff. Roberts
155-157	MO-SCF calculations for B₂O₃	Joseph F. Chiang and Donald R. Whitman
158-161	Nonempirical SCF-LCAO-MO calculations for (CH)⁺	N. C. Baird and D. Lemaire
162	Recensio	C. Sandorfy
163-164	A CINDO CI study of the electronic structure and spectrum of nitrobenzene	B. Tinland

Volume 17, Number 3 / January 1970

165-170	Semi-empirical all-valence-electron SCF calculations of acidities of cycloalkanes	Raymond G. Jesaitis and Andrew Streitwieser
171-178	Nichtadiabatische Übergänge bei Stößen zwischen Atomen und Molekülen. Desaktivierung von Br(4²P_1/2)- und J(5²P_1/2)-Atomen durch zweiatomige Moleküle (N₂, CO)	E. A. Andreev and E. E. Nikitin
179-187	Die Gesamtelektronenfunktion des Benzolmoleküls als Einzentrenproblem in Zylinderkoordinaten	H. Hartmann and H. v. Hirschhausen
188-198	Semiempirical molecular orbital calculations on boranes	Brian G. Ramsey and Hirotoshi Ito
199-208	Polarization functions for first and second row atoms in Gaussian type MO-SCF calculations	B. Roos and P. Siegbahn
209-215	Gaussian basis sets for the first and second row atoms	B. Roos and P. Siegbahn
216-224	The relationship between the Ritz variational method and Frobenius's method of solving Schrödinger's equation	G. Hunter
225-234	Zur Kristallstruktur des Ammonium- und Natriumfluorids	Karl Hensen
235-238	Resonance energies of some compounds containing nitrogen or oxygen	Michael J. S. Dewar and N. Trinajstić
239-243	Über den Beitrag der σ-Elektronen zur elektrischen Polarisierbarkeit ungesättigter Kohlenwasserstoffe	H. Navangul and H. Labhart
244-247	On the electrical conductivity of hydrogen bonded biological systems	Henryk Chojnacki
248	Recensio	K. Jug

Volume 17, Number 4 / January 1970

249-258	Sur le calcul du P_K des premiers états excités singulet et triplet du β naphtol et de la β naphtylamine	J. Bertran, J. J. Dannenberg, R. Leute, C. Ponce and O. Chalvet, et al.
259-263	Application of the extended geminal theory to the BH molecule	P. J. Gagnon and D. P. Chong
264-278	Molecular orbital calculations on transition element compounds	R. D. Brown, B. H. James and M. F. O'Dwyer
279-292	Molecular orbital calculations on transition element compounds	R. D. Brown, B. H. James, T. J. V. McQuade and M. F. O'Dwyer
293-300	Theoretical and practical aspects of the ZDO approximation	S. Bruijn
301-308	Recherches sur la structure électronique et les caractéristiques des différentes formes tautomères de la purine	André Julg and Pierre Carles
309-315	Zur Katalyse der Cyclooctatetraen-Synthese durch Ni²⁺-ionen	Ernst -Albrecht Reinsch
316-319	Conjugated radicals	P. Čársky and R. Zahradník
320-322	An INDO investigation of the electronic structure and hyperfine coupling constants of the radicals HBO⁻, HCO and HCN⁻	Colin Thomson
323-326	The cis-effect in trans-[PtCl₂XY] compounds	A. F. Schreiner and T. B. Brill
327-328	On the configuration of 2,2′-bipyridyl and 5,5′-Bis-Isoxazole by means of the CNDO/2 method	M. Bossa, G. Ramunni and P. F. Franchini
329-333	Conformational analysis and electronic structure of acetanilide	John F. Olsen and Sungzong Kang
334-338	An alternative model for anomalous water	M. Ageno

Volume 17, Number 5 / January 1970

339-347	Ab initio calculations on small hydrides including electron correlation	M. Jungen and R. Ahlrichs
348-361	Ab initio calculations on small hydrides including Electron correlation	Reinhart Ahlrichs
362-370	Molecular orbital calculations on transition element compounds	R. D. Brown, B. H. James and M. F. O'Dwyer
371-376	Correlated one-center wavefunctions for two-electron molecules	T. C. Chang and F. Grein
377-383	Quantum-mechanical studies on the conformational and electronic properties of steroids	Jacqueline Caillet and Bernard Pullman
384-395	Determination of the charge distribution of methane by a method of density constraints	R. F. W. Bader and H. J. T. Preston
396-407	Die Elektronenstruktur von Steroidhormonen	H. Repmann
408-416	Porphyrins	Robert L. Ake and Martin Gouterman

Volume 18, Number 1 / March 1970

1-13	Porphyrins	Arnold M. Schaffer and Martin Gouterman
14-20	Configuration mixing involving σ and π orbitals	Claude Giessner-Prettre and Alberte Pullman
21-33	Relaxation during internal rotation ethane and hydrogen peroxyde	A. Veillard
34-43	π-Electron correlation in alternant hydrocarbons: Bondorder-bondlength relation, force constants and the spectroscopic, vibrational and thermochemical Β-values	S. de Bruijn
44-56	Molecular orbital calculations on the conformation of polypeptides and proteins	Bernard Pullman, Bernard Maigret and David Perahia
57-66	Molecular orbital calculations of rotational strengths: A study of skewed diketones	W. Hug and G. Wagnière
67-74	π-Interaction in metal Β-ketoenolates	R. D. Hancock and D. A. Thornton
75-76	Recensiones	H. v. Hirschhausen and M. Simonetta

Volume 18, Number 2 / June 1970

77-85	The polarized ion model and the bending force constants of the group IIB halides	I. Eliezer
86-97	Use of perturbation methods for the study of configuration interaction effects	S. Diner, J. P. Malrieu, F. Jordan and P. Claverie
98-106	Simplified ab-initio calculations for molecular systems	R. D. Brown, F. R. Burden and G. R. Williams
107-118	An approximate ab initio SCFMO method	R. G. Body
119-132	Spin density calculations in semiempirical restricted and unrestricted SCF MO methods	J. Tiňo
133-142	Calculation of spin densities in odd alternant hydrocarbon radicals	J. Nowakowski
143-155	Orbitales moléculaires S.C.F. localisées. Etude de barrières d'inversion	B. Levy, Ph. Millie, J. M. Lehn and B. Munsch
156-161	A floating spherical Gaussian orbital model of molecular structure	Arthur A. Frost
162-165	Franck-Condon Factors for the Transitions N₂, C³π_u → B³π_g and CN, B²Σ⁺ → X²Σ⁺	Bejoy Chakraborty and Y. K. Pan
166-169	A semiempirical method based on geminal functions	A. Neszmelyi and L. Paoloni
170-173	A modified Del Re method	Ramón Carbó
174-176	Recensiones	Eugen Schwarz and Yuh Kang Pan

Volume 18, Number 3 / September 1970

177-183	Electronic absorption spectra and dipole moments for hydrazyl radicals	V. A. Gubanov, L. A. Pereliaeva, A. K. Chirkov and R. O. Matevosian
184-192	Topography of the electron density in pyrophosphate bonds	Donald B. Boyd
193-207	Formaldéhyde: calcul de l'énergie dans l'état fondamental par une méthode de perturbation	A. Masson, B. Levy and J. P. Malrieu
208-222	The valence orbital ionization potential of the first transition-metal atoms and ions	Tosinobu Anno and Yoshiko Sakai
223-234	Valence orbital ionization potentials of 1s²2s^m2pⁿ atoms and ions	Tosinobu Anno
235-238	Ab initio MO-SCF calculation on a model of anomalous water	J. R. Sabin, R. E. Harris, T. W. Archibald, P. A. Kollman and L. C. Allen
239-249	The calculation of excited state and ground state properties of conjugated heteroatomic molecules using a single SCF-LCAO-CI method including σ-polarization	H. A. Hammond
250-254	An improved iterative Extended Hückel method for conjugated molecules	James R. Hoyland
255-257	Electronic spectra of Hafner's hydrocarbons	H. Yamaguchi, T. Terasaka and T. Nakajima
258-260	Extended Hückel calculations on n-v addition compounds	Shanti A. Kudchadker and C. N. R. Rao
261-264	Use of single determinant wave functions constructed from localized orbitals in the mapping analysis of concerted reactions	Carl Trindle

Volume 18, Number 4 / December 1970

265-276	Linear symmetrical H₃: A CI function based on STOs enlarged with Gaussian functions	A. Riera and J. W. Linnett
277-289	Comparison of cartesian and lobe function Gaussian basis sets	Shingkuo Shih, Robert J. Buenker, Sigrid D. Peyerimhoff and Bernd Wirsam
290-308	Quantenmechanische Behandlung von tief liegenden elektronischen Zuständen des Ammonium-Radikals mit der Methode der Einzentrumentwicklung	Wolfgang Strehl, Hermann Hartmann, Karl Hensen and Walter Sarholz
309-328	Transition-element hexafluoride systems in ionic lattices. A Suhf molecular orbital study	R. D. Brown and P. G. Burton
329-340	SCF and configuration interaction calculations of some properties of LiH molecule in its ground state	G. P. Arrighini, J. Tomasi and C. Guidotti
341-353	Electric and magnetic properties of LiH molecule according to Hartree-Fock perturbation theory	G. P. Arrighini, J. Tomasi and C. Petrongolo
354-367	Developments in the resonance theory of the color of dyes: Correlation function approach	William T. Simpson
368-384	Spin-orbit and spin-other-orbit interaction in diatomic molecules	L. Veseth
385-388	Convergence of the perturbation theory expansion for spin-spin coupling constants	Waldemar Adam, Alec Grimison and Phillip A. Sprangle
389-390	Justifiability of the ZDO approximation in terms of a power series expansion	N. A. B. Gray and A. J. Stone
391-393	Energies des premiers états électroniques du radial NO₃ dans l'approximation Hartree-Fock	R. Lefebvre and E. Ressayre
394-398	On a SC method for determining bond orders in alternant hydrocarbons	C. G. Bollini, J. J. Giambiagi, M. Giambiagi and M. Segre Giambiagi
399-403	An SCF partitioning scheme for the hydrogen bond	Peter A. Kollman and Leland C. Allen

Volume 19, Number 1 / March 1970

1-19	Comparison of the molecular structure and spectra of benzene and borazine	Sigrid D. Peyerimhoff and Robert J. Buenker
20-37	A non-empirical study of the hydrogen bond between peptide units	M. Dreyfus and A. Pullman
38-44	p-character and the polarizability of molecular hydrogen	Tiong -Koon Lim and Bruno Linder
45-54	Molecular orbital calculations on transition element compounds	R. D. Brown, B. H. James and M. F. O'Dwyer
55-65	Absolute infrared intensities of hydrocarbons	Thomas P. Lewis and Ira W. Levin
66-70	Ab initio computations on H₂S: LCAOSCF wave functions without d orbitals	B. Cadioli, U. Pincelli, G. L. Bendazzoli and P. Palmieri
71-82	The electronic structures of aminopyridines and their mono- and di-protonated cations	Hideyuki Konishi, Hiroshi Kato and Teijiro Yonezawa
83-91	Perturbation calculations on the hydrogen bond in the water dimer for different proton acceptor orientations	J. G. C. M. Duijneveldt-van de Rijdt and F. B. Duijneveldt
92-97	A note on the parameters for heteroatoms in Pariser-Parr-Pople (PPP) calculations	Josef Michl, Jaroslav Koutecký, Ralph S. Becker and Charles E. Earhart
98-101	Theoretical study of the barriers to internal rotation in nitrous acid	Maurice E. Schwartz, Edward F. Hayes and Stephen Rothenberg
102-106	Calcul CNDO-CI de la structure et du spectre électronique de l'azulène	Claude Leibovici and Odilon Chalvet
107-108	Recensiones	Ernst -Albrecht Reinsch and H. Sillescu

Volume 19, Number 2 / June 1970

109-120	Influence of long-range coulombic interactions on binding energy curves of molecule-ions	M. J. Feinberg
121-134	Molecular orbital calculations on the conformation of polypeptides and proteins
135-154	A CNDO-MO calculation of VCl₄	C. A. L. Becker and J. P. Dahl
155-166	Einzentrum-Modellrechnungen an Germaniumhydriden vom Typ GeH_n, GeH_n⁺ und GeH_n⁻ (n = 3,4 oder 5)	Hermann Hartmann, Lothar Papula and Wolfgang Strehl
167-172	The electronic structures of charge-transfer complexes: Application of the semiempirical SCF-MO-Cl method	T. Ohta, H. Kuroda and T. L. Kunii
203-211	Determination de bases de gaussiennes optimales pour les molecules
212-224	LCAO-MO-SCF-Calculations on the stability and Sterochernistry of hydrogen bonds

Volume 19, Number 3 / September 1970

225-287	Theorie der ChiralitÄtsfunktionen	Ernst Ruch and Alfred Schönhofer
288-300	Doppelnebenklassen als Klassenbegriff und Nomenklaturprinzip für Isomere und ihre AbzÄhlung	Ernst Ruch, Werner HÄsselbarth and Bernd Richter

Volume 19, Number 4 / December 1970

301-309	Formulas for
310-325	Molecular orbital studies of some transition metal complexes	G. Brouckére
326-334	A CNDO/2 calculation on stilbene	Stig Ljunggren and Gunnar Wettermark
335-346	Crystal field theory with covalency	B. R. Russell and R. M. Hedges
347-364	Recherches quantiques sur la conformation des disaccharides	Michèle Giacomini, Bernard Pullman and Bernard Maigret
365-368	Calculations on electric-field-induced shifts in ultraviolet absorption spectra: The significance of doubly excited configurations	P. Biloen
369-372	Comments on the approximate calculation of lattice potential	R. D. Brown and B. W. N. Lo
373-376	CNDO-molecular orbital calculations of MnO₄⁻ and MnF₆⁴⁻	D. W. Clack and M. S. Farrimond
377-380	Electronic spectra and structures of organic π-systems	Zen -ichi Yoshida and Tsunetoshi Kobayashi
381-383	Configuration interaction calculation of the ground state π-electronic angular momenta of the benzene anion and cation	Y. J. I'Haya, M. Nakayama and Y. Yagi
384-389	Quantum chemical study of the π-electronic states of the DNA base pairs	V. I. Danilov and N. V. Zheltovsky
390-395	Parameterization in the H₂I₂ potential surface	Fredrick L. Minn and Anne B. Hanratty
396-398	Calculation of the exchange splitting of N and O 1s binding energies in NO	Maurice E. Schwartz

Volume 20, Number 1 / March 1971

1-11	Gaussian basis sets for molecular wavefunctions containing third-row atoms	B. Roos, A. Veillard and G. Vinot
12-16	The application of MIM method to spiroconjugated systems	A. Gamba, G. F. Tantardini and M. Simonetta
17-30	On CNDO bond indices and relations to molecular energies	S. Ehrenson and S. Seltzer
31-40	An iterative extended Hückel calculation for some amino acids containing sulphur and selenium	Giuliano Colombetti and Carlo Petrongolo
41-50	The correlation of NMR chemical shifts with EHT calculated electron densities for 3-pyridinols	Christian T. Goralski and W. Brock Neely
51-56	Recherches sur la structure électronique de composés soufrés (méthode LCAO améliorée)	Yves Ozias and Lucette Reynard
57-64	Calculation of two-center zero-field splitting integrals	G. Jager, J. Jong, C. MacLean and P. Ros
65-79	The electronic structure of carbonium ions	Herbert Kollmar and Harry O. Smith
80	Recensio	K. Jug

Volume 20, Number 2 / June 1971

81-91	Excited states in the photochemistry of chromium(III) complexes	G. B. Porter, S. N. Chen, H. L. Schläfer and H. Gausmann
92-104	Das “Angular Overlap”-Modell für niedersymmetrische Koordinationsverbindungen	Hans-Herbert Schmidtke
105-112	Spinvalenzrechnung an Molekülen AH_n	Karl Heinz Hansen and Ekkehard Frenkel
113-118	On concentration self-quenching of chromium phosphorescence in K₃[Cr_xCo_1−x(CN)₆] mixed crystals	A. D. Kirk
119-134	Photosensitized aquation reactions of Cr(NH₃₅(NCS)²⁺	John E. Martin and Arthur W. Adamson
135-142	The²E↔⁴A₂ transition in tetragonal Cr³⁺ complexes	Whiting N. Shepard and Leslie S. Forster
143-158	Theory of magnetism close to the⁵T₂ —¹A₁ crossover in iron(II) complexes	E. König and S. Kremer
159-170	Vibrational analysis of the Raman, infrared and electronic spectra of hexafluoromanganate(IV)	Achim Pfeil
171-185	Semi-empirical evaluations of the racahB andC parameters from the crystal field spectra of chromium(III) complexes	Horst Witzke
186-192	Triplettlöschung durch Chrom(III)-Komplexe	H. F. Wasgestian and G. S. Hammond
193-202	The structure and spectra of bis(ethylenediamine)nickel(II)-tetracyanopalladate(II), Ni(NH₂CH₂CH₂NH₂)₂Pd(CN)₄	Max Rüegg and Andreas Ludi

Volume 20, Number 3 / September 1971

203-215	Energy-conformation studies of HCN, HNC and CN⁻: A comparison of results from EH-SCC and SCF molecular orbital calculations	Gilda Harris Loew
216-226	Electronic spectra and structures of organic π-systems	Z. Yoshida and T. Kobayashi
227-242	CNDO, INDO and RCNDO-CI calculations on the electronic spectra of saturated hydrocarbons	D. R. Salahub and C. Sandorfy
243-249	Zusammenhang zwischen den K_α-Satelliten-Linien und den Röntgenübergängen vom Typ K¹L¹→L² bei den Elementen Neon, Natrium, Magnesium, Aluminium und Silizium	Hermann Hartmann, Lothar Papula and Wolfgang Strehl
250-262	The TCNE-benzene complex: A CNDO approach	D. B. Chesnut and Paul E. S. Wormer
263-272	Theoretical treatment of overcrowding in phenanthrene	Alec Grimison
273-281	Near-minimum basis set SCF calculations on HCl as a source of transferable parameters	Donald B. Boyd
282-291	Calculation of the energies of the lower excited states of CH₃	Ruth McDiarmid
292-298	INDO-MO calculations of hyperfine splitting constants for pyridine anions	D. M. Hirst
299-302	EHT and CNDO/2 calculations on amino terminal peptides	M. Bossa, A. Damiani, R. Fidenzi, S. Gigli and R. Leli, et al.

Volume 20, Number 4 / December 1971

303-316	On the importance of scale and polarization of the atomic orbital basis for LCAO calculations of electronic intensities	Aa. E. Hansen and E. Nørby Svendsen
317-330	An unrestricted CNDO-MO calculation of VCl₄	David A. Copeland and C. J. Ballhausen
331-342	Theoretical investigations on the solvation process	Rosanna Bonaccorsi, Carlo Petrongolo, Eolo Scrocco and Jacopo Tomasi
343-351	Conjugated radicals	P. Čársky and R. Zahradník
352-363	Multi-conformational compounds with two absorbing groups	Amatzya Y. Meyer and Yonit Kesten
364-370	The carbonyl frequency of cyclopentanone as a function of its distortion, a vibrational model for 2- and 7-norbornanone	R. E. Davis and C. R. Chuang Pfaffenberger
371-377	Overlap partitioning as a tool for predicting molecular rearrangements	R. L. Flurry, Donna Breen and Donna L. Howland
378-384	Configuration mixing involving σ and π orbitals	C. Giessner-Prettre and A. Pullman
385-393	Quantum chemical investigation of the electron structure, physical properties and the reactivity of π-electron molecules in excited singlet and triplet states	N. Tyutyulkov, F. Fratev and M. Ivanova
394-398	Semi-asymptotic evaluation of certain three-center two-electron integrals	James W. Richardson and David M. Vaught
399-404	Resonance topology of polynuclear aromatic hydrocarbons	Teh Fu Yen
405-408	The rotation barrier of the cyclopropylcarbinylcation	Muthana Shanshal
409-411	Calculation of ¹⁴N hyperfine coupling constants by the INDO-MO method	D. M. Hirst
411-412	Recensiones	H. -H. Schmidtke and Karl Jug

Volume 21, Number 1 / March 1971

1-8	Valence shell calculations on polyatomic molecules	D. D. Shillady, F. P. Billingsley and J. E. Bloor
9-16	Small gaussian basis sets in ab initio calculations	Helge Johansen
17-27	Molecular SCF calculations for the ground state of some three-membered ring molecules: Cis and trans diaziridine, oxaziridine and the corresponding imminium ions	Rosanna Bonaccorsi, Eolo Scrocco and Jacopo Tomasi
28-43	Etude théorique de quelques cycles à quatre pièces	J. M. André, M. Cl. André and G. Leroy
44-62	Generalized quantum mechanical two-centre problems	Siegfried Kehl, Klaus Helfrich and Hermann Hartmann
63-68	Ab initio calculations of small hydrides including electron correlation	Maurice Gélus, Reinhart Ahlrichs, Volker Staemmler and Werner Kutzelnigg
69-78	OCE-Modellrechnungen mit minimalen STO-Basissätzen an einigen Zinnhydriden vom Typ SnH_n, SnH_n⁺ und SnH_n^- (n=3, 4 oder 5)	Hermann Hartmann, Lothar Papula and Wolfgang Strehl
79-89	The solution of the rate equations for Berry processes	J. Brocas
90-97	GF Calculations for some tricyclic molecules: C₃H₆, C₃H₄, C₂H₄NH, C₂H₄O and C₂H₄S	P. Filippo Franchini and Maurizio Zandomeneghi
98-104	Semi-empirical calculations on the ZFS parameters of phosphorescent charge-transfer complexes	J. Jong and C. Maclean
105-109	Calcul approché des contributions dipolaires et orbitales au couplage J_cc à l'aide de fonctions d'onde LCAO-SCF non empiriques	Claudette Barbier, Henri Faucher and Gaston Berthier
110-114	Bindungsverhältnisse und Elektronenverteilung im Br₄²⁻-Ion	H. Müller

Volume 21, Number 2 / June 1971

115-126	Valence bond functions for the hydrogen molecule	L. J. Schaad and I. L. Thomas
127-142	Systematic determination of the Slater-Condon parameters of atoms and ions with 1s² 2s^m 2pⁿ configurations	Tosinobu Anno and Hirohide Teruya
143-148	A semiempirical molecular orbital calculation of borazine and some B-trifluoroborazines	Virginia M. Scherr and Daniel T. Haworth
149-158	Inversion des aromatisch-substituierten Stickstoffs	Muthana Shanshal
159-167	Approximate variation-perturbation calculations of the second-order molecular properties	Andrzej J. Sadlej
168-175	Determination of molecular properties by the method of moments. III	M. G. Hegyi, M. Mezei and T. Szondy
176-184	Determination of molecular properties by the method of moments	K. Ladányi, V. Lengyel and T. Szondy
185-190	Eine klassische Störungstheorie	Hermann Hartmann
191-198	Influence des charges nucléaires effectives σ et π sur les calculs LCAO-MO-SCF-π	Jacques-Claude Simon and Louis Pujol
199-204	A study of the effect of protonation on the electronic structure of the diatomic molecules BF, CO and N₂	H. B. Jansen and P. Ros
205-210	Simplified ab-initio calculations on hydrogen-containing molecules	R. D. Brown, F. R. Burden, G. R. Williams and L. F. Phillips
211-214	Nuclear spin coupling constants from the extended Hückel method	J. A. Varga and S. S. Zumdahl

Volume 21, Number 3 / September 1971

215-234	How quantitative is the concept of maximum overlap?	Rodney J. Bartlett and Yngve Öhrn
235-260	The continuation of the periodic table up to Z = 172. The chemistry of superheavy elements	B. Fricke, W. Greiner and J. T. Waber
261-266	Quantenmechanische Behandlung derK_α-Satellitenstruktur des Phosphors	Hermann Hartmann, Lothar Papula and Wolfgang Strehl
267-279	A simple model of short-range interactions
280-286	A simple model of short-range interactions II. The orientation dependence of the interaction between non-bonded hydrogen atoms	V. Magnasco and G. F. Musso
287-300	An investigation of the¹B₁ excited states of water	David M. Bishop and Ay-ju A. Wu
301-308	Finite analytical expressions for two-centre exchange integrals between having the same exponents	T. Živković and J. N. Murrell

Volume 21, Number 4 / December 1971

309-322	Electronic transitions in mono-olefinic hydrocarbons	F. H. Watson and S. P. McGlynn
323-334	Ab initio calculations on ethylene and fluoroethylene. A comparative study	S. Meza and U. Wahlgren
335-367	SCF-MO-LCGO studies on hydrogen bonding. The water dimer	Geerd H. F. Diercksen
368-380	MO-SCF-LCAO studies of sulphur compounds	B. Roos and P. Siegbahn
381-397	Generalized quantum mechanical two-centre problems	Klaus Helfrich
398-409	The inversion eigenvalues of non-σ states of diatomic molecules, expressed in terms of quantum numbers	I. Røeggen
410-412	Calculation of molecular geometry with the PCILO-Method	Jacqueline Langlet and Hans Meer

Volume 22, Number 1 / March 1971

1-10	A comparison of one-electron properties calculated from Gaussian SCF and CI wavefunctions	R. E. Kari and I. G. Csizmadia
11-22	Molecular orbital calculations on the conformation of polypeptides and proteins	B. Pullman, J. L. Coubeils, P. Courriere and D. Perahia
23-38	σ-π separation: Excited H₂ as a model system	Warren T. Zemke
39-44	Ionisationspotentiale des Methans	H. Hartmann and H. Gebelein
45-60	Theory of magnetism close to the ⁵T₂ — ¹A₁ crossover in iron(II) complexes	E. König and S. Kremer
61-69	Photochemical dimerization of p-benzoquinone methyl derivatives in crystals	Jiro Higuchi and Takeshi Ito
70-79	Correlation between C-H and C-C spin-spin coupling constants and s character of hybrids calculated by the maximum overlap method	Z. B. Maksić, M. Eckert-Maksić and M. Randić
80-89	Extension of the PCILO-method to the localized free radicals	Jacqueline Langlet, Marcel Gilbert and Jean -Paul Malrieu
90-104	Theoretical study of the variations in the β-protons hyperfine splitting parameter of hydrocarbon radicals	Marina Brustolon, Carlo Corvaja and Giovanni Giacometti
105-108	On the chemical shifts in conjugated systems	H. G. Ff. Roberts
109-110	Recensiones	K. Jug and D. L. Beveridge

Volume 22, Number 2 / June 1971

111-129	Non-empirical interpretation of nitrogen 14 nuclear quadrupole coupling constants	E. Kochanski, J. M. Lehn and B. Levy
130-141	Semiempirical SCF theory with “scaled” slater orbitals	G. Klopman and R. Polák
142-148	Eine vollständige CNDO/2-CI Berechnung von H₂O und H₂O⁺	P. Rosmus, J. Vojtík and V. Kvasnička
149-156	Bestimmung der Atomladungen in Molekülen aus der Verschiebung der K_α1/α2-Hauptlinie und ihrer Satellitenlinien für Elemente der 3.Periode	Lothar Papula, Wolfgang Strehl and Hans-Ulrich Chun
157-166	Calculation of bond energies in diatomic molecules	G. Hooydonk
167-175	Use of the mixed basis method for ab initio SCF MO calculations	D. B. Cook, P. D. Dacre, J. L. Dodds and M. Elder
176-183	Conformational analysis of 5-hydroxytryptamine and its cation: Γ, Φ-energy contour diagram by the INDO molecular orbital method	Sungzong Kang and Moon-Hae Cho
184-195	SCF-π-electron calculations using orthogonalised atomic orbitals	Gareth Roberts and Keith D. Warren
196-213	Localized π-orbitals, pauling bond orders, and the origin of aromatic stability	Walter England and Klaus Ruedenberg
214-223	Merged Gaussian lobe basis SCFMO calculations	R. D. Brown, F. R. Burden and B. T. Hart
224-228	SCF MO INDO calculation of g-tensors of some σ-type radicals	Tetsuo Morikawa, Osamu Kikuchi and Kazuo Someno
229-233	MINDO/2 calculations on the reaction of methyl radicals with ethylene and butadiene	James R. Hoyland
234-238	Interaction independent π bond orders for certain excited states	C. G. Bollini, J. J. Giambiagi, M. Giambiagi and M. Segre De Giambiagi

Volume 22, Number 3 / September 1971

239-249	The electronic structure of the boron hydrides	S. F. A. Kettle and D. J. Reynolds
250-254	A CNDO/2 investigation on linear chains of symmetrically bonded water molecules	M. Cignitti and L. Paoloni
255-260	Das „Floating Gaussian Orbital”-Modell als Hilfsmittel zur Interpretation von Photoelektronen-Spektren	Martin Jungen
261-270	Extended Hückel treatment of the Fe^57m nuclear quadrupole interaction in hemin	P. S. Han, M. F. Rettig, Dennis Ikenberry and T. P. Das
271-282	Multi-conformational compounds with two absorbing groups	Amatzya Y. Meyer
283-290	Perturbation theory for excited states of molecules. I	A. T. Amos and B. L. Burrows
291-298	Analyse de population dans les calculs LCAO: charges et moments atomiques	Daniel Rinaldi, Jean-Louis Rivail and Jean Barriol
299-303	The electronic state of butadiene bonded to an iron tricarbonyl residue	P. G. Perkins, I. C. Robertson and J. M. Scott
304-308	Calculations on some phosphate ions by a modified CNDO method	B. J. McAloon and P. G. Perkins
309-311	All-valence MO study of hydrogen bonding in water	Henryk Chojnacki
312-314	Molecular orbital aspects of substituent effects	Sungzong Kang and David L. Beveridge

Volume 22, Number 4 / December 1971

315-324	The method of non-paired spatial orbitals: Naphthalene and azulene	D. M. Hirst and Mary E. Linington
325-329	Semi-empirical MO-CI calculations on excited states
330-336	Semi-empirical MO-CI calculations on excited states
337-352	Ab initio calculations on large molecules using molecular fragments First order electronic properties for hydrocarbons	Gerald M. Maggiora, Donald W. Genson, Ralph E. Christoffersen and B. Vernon Cheney
353-360	Relation générale entre l'indice de liaison et la distance interatomique dans les molécules conjuguées, planes et linéaires	André Julg and Odette Julg
361-368	Extended hückel calculations of negative spin density	Ronald J. Fitzgerald and Donald H. Dugre
369-377	Unrestricted Hartree-Fock spin density distributions in nitro aromatic radical anions	D. N. Nanda, J. Subramanian and P. T. Narasimhan
378-385	Small gaussian basis sets for second-row atoms	T. A. Claxton and N. A. Smith
386-391	Angularly correlated two-electron repulsion operators
392-395	Hydrogen bonding in electronically excited states of molecules	C. N. R. Rao and A. S. N. Murthy
396-398	Separated pair theoryvia Girardeau's Hamiltonian	B. Lukman, J. Koller and A. Ažman
399-402	Comparison of minimization procedures for UHF wave functions	T. A. Claxton and N. A. Smith
403-406	Spin density distributions in some radical anions exhibiting restricted rotation about a carbon-carbon bond	N. K. Ray and K. K. Sharma
407-409	On the use ofT_H[1s] and 1s functions as expansion functions	C. P. Yue

Volume 23, Number 1 / March 1971

1-11	Molecular orbital theory of electron donor-acceptor complexes	R. L. Flurry
12-20	Exact spin-pairing energies at the crossovers in octahedral d⁴, d⁵, d⁶, and d⁷ transition metal complexes	E. König and S. Kremer
21-38	Modifiziertes Statistisches Atommodell	W. H. Eugen Schwarz
39-51	Perturbation treatment of Hartree-Fock equations for resonance states of three electron atoms and ions	I. Eliezer and A. Moualem
52-58	Ab Initio molecular orbital calculations	Michael H. Palmer and Antony J. Gaskell
59-66	MO-SCF-LCAO studies of sulphur compounds	U. Gelius, B. Roos and P. Siegbahn
67-74	SCFMO calculation of the 1∶1 charge-transfer complex between benzene and p-benzoquinone by the variable integrals method II	Z. Yoshida and T. Kobayashi
75-92	The potential surfaces for the addition reactions of π-systems	M. V. Basilevsky, V. A. Tikhomirov and I. E. Chlenov
93-97	β Parameters for non-nearest neighbors	Karl Jug
98-102	Theory of delayed thermal fluorescence	S. H. Lin
103-104	Atomic SCF valence orbitals for first transition series metals	Ronald S. Strange, W. Dexter White and Russell S. Drago
105-108	Molecules in molecules calculations on decacyclene	C. J. M. Brugman, N. P. Asselt, R. P. H. Rettschnick and G. J. Hoytink
109-110	Bond length alternation in infinitely long conjugated polyacenes	M. R. Boon
111-114	Theoretical study of the structure of protonated ethane (C₂H₇⁺)	N. K. Ray

Volume 23, Number 2 / June 1971

115-126	Ab Initio versus CNDO barrier calculations	E. L. Wagner
127-137	Ab Initio versus CNDO barrier calculations	E. L. Wagner
138-146	Semi-empirical molecular orbital calculations on some tautomers of cytosine	Donna L. Breen and R. L. Flurry
147-154	The general form of pseudopotential operators	W. H. Eugen Schwarz
155-174	Das Kastenmodell als Grundlage für ein ab initio Verfahren	Ernst -Albrecht Reinsch
175-182	The 3-centre bond — non paired spatial orbital method (NPSO)	B. J. Duke
183-194	Operator equations in approximate molecular orbital theories	Karl Jug
195-202	Molecular orbital calculations on substituted carbodiimides	Denis R. Williams and R. Damrauer
203-207	Properties of atoms in molecules	Peter Politzer
208-210	Extended Hückel calculations on the bonding in oxyhaemoglobin	Margaret P. Halton

Volume 23, Number 3 / September 1971

211-225	Etude quantitative de la distinction entre une liaison de covalence et une liaison de coordination: les molecules de borazane et d'aminoborane	Claude Aslangul, Alain Veillard, Raymond Daudel and Fernand Gallais
226-238	Détermination de bases de Gaussiennes optimales pour les molécules	D. -J. David
239-258	Molecular orbital calculations of the active site complex of two iron ferredoxins	Gilda Harris Loew and David A. Steinberg
259-265	Applications of the INDO method to some radicals containing second row elements	H. G. Benson and A. Hudson
266-277	Structure électronique des ions méthyloxocarbonium et isopropyloxocarbonium	B. Rees, A. Veillard and R. Weiss
278-284	The electronic spectrum of acrylonitrile	P. A. Mullen and M. K. Orloff
285-290	Doubly excited configurations in modified CNDO and INDO methods	Carl Brabant and D. R. Salahub
291-294	A simplified Weinbaum function	Kay M. Miller, Cherng -Maw Wang and Boris Musulin

Volume 23, Number 4 / December 1972

295-308	Vertical excitation as a transient phenomenon	William T. Simpson
309-315	A study of the interpretation of Hund's rule	J. Katriel
316-326	On the role of core repulsion in the prediction of the energy levels of π-conformers	G. Re, F. Momicchioli and A. Rastelli
327-335	Perturbation theory for excited states of molecules	A. T. Amos and B. L. Burrows
336-345	Application of the MIM method to the study of electronic absorption bands involving triplet states in hydrocarbons	Aldo Gamba, Gianfranco Tantardini and Massimo Simonetta
346-359	Ab initio SCF and CI calculations on the barrier to internal rotation of 1,3-butadiene	Bernd Dumbacher
360-368	Some remarks on the calculations of hyperfine splittings in the ESR spectra of conjugated radicals	Jan Wasilewski and Wiesław Woźnicki
369-377	A theoretical study of the heats of formation of some small molecules using non-empirical wavefunctions	A. C. Hopkinson, K. Yates and I. G. Csizmadia
378-382	Application of the INDO-MO method to the calculation of hyperfine splitting constants for styrene radical anions	D. M. Hirst
383-386	Direct comparison of EH and CNDO charge distributions for adenine	Donald B. Boyd
387-392	SCF MO LCGO studies on the hydration of ions: The systems H⁺H₂O, Li⁺H₂O, and Na⁺H₂O	Geerd H. F. Diercksen and Wolfgang P. Kraemer
393-397	SCF MO LCGO studies on the hydration of ions: The system Li⁺·2H₂O	Wolfgang P. Kraemer and Geerd H. F. Diercksen
398-403	SCF MO LCGO studies on hydrogen bonding: The system (HOHOH)⁻	Wolfgang P. Kraemer and Geerd H. F. Diercksen

Volume 24, Number 1 / March 1972

1-10	Energy levels in modified quantum statistical potentials	Jerry Goodisman
11-15	Suggested calculations using transition density matrices	F. David Peat
16-28	The use of symmetry in the self-consistent field theory of the localised molecular orbital	David Peters
29-34	Gombás pseudopotential SCF calculations for atoms	W. H. Eugen Schwarz
35-41	Molecular orbital study of the conformational properties of phenothiazines	J. L. Coubeils and B. Pullman
42-50	Contracted and uncontracted oscillator orbitals in CI calculations on two electron systems	Giuliano Alagona and Jacopo Tomasi
51-60	The molecular electrostatic potentials for the nucleic acid bases: Adenine, thymine, and cytosine	R. Bonaccorsi, A. Pullman, E. Scrocco and J. Tomasi
61-70	Configuration analysis and electronic states properties	G. Favini and G. Buemi
71-77	Electron spin-spin contact interaction in many-electron atoms	B. W. N. Lo, K. M. S. Saxena and S. Fraga
78-88	Electronic structures and MCD spectra of trigonal Cr(III)S₆ systems	P. J. Hauser, A. F. Schreiner, J. D. Gunter, W. J. Mitchell and M. K. Dearmond
89-98	SCC-EH-MO calculations on the bonding and electric field gradient in oxyhaemoglobin and other haem derivatives	Margaret P. Halton
99-101	Hyperconjugation in the 2-butyl cation	J. J. Dannenberg and T. D. Berke
102-106	An SCF study of P₄O₆ and P₄O₁₀	B. J. McAloon and P. G. Perkins
107-110	Freie Elektronenpaare in lokalisierten CNDO/2-Wellenfunktionen der Stickstoffverbindungen	R. Polák and P. Rosmus
111-116	Excited state wave functions	A. C. Brett and T. W. Dingle

Volume 24, Numbers 2-3 / June 1972

117-131	The shape of molecules	Leland Cullen Allen
132-146	Extension of Walsh's rules to more general systems	Robert J. Buenker and Sigrid D. Peyerimhoff
147-151	On the rules of Scheibe	Karl Jug and Robert G. Parr
152-169	The direct determination of Brueckner orbitals with application to the H₂ molecule	Volker Staemmler and Martin Jungen
170-190	Berechnung der Bandstruktur vom Vanadiumcarbid VC	A. Neckel, P. Rastl, P. Weinberger and Renate Mechtler
191-200	Modellrechnungen zur Solvatation einatomiger Ionen (LCAO-MO-Untersuchungen von Molekülstrukturen VIII)	P. Russegger, H. Lischka and P. Schuster
201-206	Die Bewegung eines Körpers in einem ringförmigen Potentialfeld	Hermann Hartmann
207-215	Polarisierte Kristallspektren einiger Hexaharnstoffkomplexe bei tiefen Temperaturen	K. H. Hansen and H. J. Schenk
216-224	Polarisierte Kristallspektren einiger Hexaharnstoffkomplexe bei tiefen Temperaturen	K. H. Hansen and E. Koglin
225-233	Spin-Bahn-Wechselwirkung und Jahn-Teller-Effekt Analyse der⁴A₂→²E-Schwingungsprogression bei Crha₆J₃	H. J. Schenk and W. H. E. Schwarz
234-240	The crystal field splittings in the 5f complexes	C. J. Ballhausen
241-250	Chemical effects on inner shells studied by photo-electron spectrometry	Christian Klixbüll Jørgensen
251-264	Eine exakte klassische Behandlung der Schwingungs-Translations-Energieübertragung bei symmetrischen Zentralstößen	G. H. Kohlmaier, E. O. Siré and V. Hensel
265-270	Reversible energy transfer	Gerald B. Porter
271-282	Constants of motion for separable one-particle problems with cylinder symmetry	Klaus Helfrich
283	First international congress of quantum chemistry July 4–10, 1973 — Menton, France

Volume 24, Number 4 / December 1972

283-289	Über den Kontinuumseinflu\ auf die Polarisierbarkeit von Molekülzuständen	K. Jug and H. Labhart
290-299	Das Kastenmodell als Grundlage für einab initio Verfahren
300-306	Mass-variation and Darwin relativistic corrections in many-electron atoms	B. W. N. Lo, K. M. S. Saxena and S. Fraga
307-316	The electronic structures and energies of borazine, boronimide and dimeric boronimide	D. R. Armstrong and D. T. Clark
317-333	Nature de la liaison dans l'ion tétraperoxochromate CrO₈³⁻: une étude des structures cristalline et électronique	J. Fischer, A. Veillard and R. Weiss
334-345	Polarization functions and geometry optimization inab initio calculations of the rotational barrier in hydrogen peroxide	John P. Ranck and Helge Johansen
346-370	Porphyrins XXIV. Energy, oscillator strength, and Zeeman splitting calculations (SCMO-CI) for phthalocyanine, porphyrins, and related ring systems	A. J. McHugh, Martin Gouterman and Charles Weiss
371-381	Zur Quantenchemie zyklischer und linearer Kohlenwasserstoffe	P. Raeber
382-388	Spectral variational principle for Green's functions	S. M. Blinder
389-392	CNDO/2 calculation of prototropic rearrangement in cyclopentadiene	G. A. Shchembelov and Yu. A. Ustynyuk
393-395	SCF MO INDO calculation of anisotropie hyperfine coupling tensors for σ-type radicals	Tetsuo Morikawa, Osamu Kikuchi and Kazuo Someno

Volume 25, Number 1 / March 1972

1-9	On open shell Hartree-Fock calculations	T. E. H. Walker
10-16	Exponent optimization for Π states of H₂	Karl Jug, Peter G. Lykos and A. D. McLean
17-40	Optimal double-configuration study of the lowest excited Π states of H₂
41-48	Optimal double-configuration study of the lowest excited Π states of H₂
49-53	A comparison of lobe and cartesian gaussian basis sets for molecular calculations	R. D. Brown, F. R. Burden and B. T. Hart
54-61	Etude LCAO MO CNDO 2 de la structure électronique de composés du titane	F. Choplin and G. Kaufmann
62-82	Porphyrins XXV. Extended Hückel calculations on location and spectral effects of free base protons	A. M. Schaffer and M. Gouterman
83-88	Molecular electrostatic potentials: Comparison of ab initio and CNDO results	C. Giessner-Prettre and A. Pullman
89-96	Fermi resonance in the carbonyl band of cyclopentanone	R. E. Davis and Kwang Sup Kim
97-102	Complete spin-orbit interaction in many-electron atoms	B. W. N. Lo, K. M. S. Saxena and S. Fraga
103-119	Theoretical investigations on the solvation process	Giuliano Alagona, Renzo Cimiraglia, Eolo Scrocco and Jacopo Tomasi
120	Recensio	H.-H. Schmidtke

Volume 25, Number 2 / June 1972

121-129	A note on the relation between CI and Rayleigh-Schrödinger perturbation theory	M. Kleiner
130-137	Intermolecular interactions-dependence on inter- and intra-molecular distances. A configuration interaction study of the H₂...H₂ system	O. Tapia and G. Bessis
138-142	Furtherab initio calculations on the allyl radical	A. Hinchliffe
143-168	On the relation between non adiabatic unimolecular reactions and radiationless processes	Helmut Gebelein and Joshua Jortner
169-180	Ab initio Untersuchungen über Stabilität und Spektren des hypothetischen Moleküls Si₂H₂	Bernd Wirsam
181-188	Integral Hellmann-Feynman investigations oftrans bent acetylene	M. P. Melrose and P. J. Briggs
189-195	Application of Coulson's Contour integral method to linear finite polymers	Jouko J. Kankare
196-199	Note on the solution of secular problems with two non-orthogonal basis functions	W. A. Bingel
200-204	SCF calculations for H₂⁺, Li₂⁺ and LiH⁺ with atomic basis sets enlarged by bond functions	San Y. Chu

Volume 25, Number 3 / September 1972

205-214	Thomas-Fermi-Dirac calculations for molecules	Jerry Goodisman
215-222	Graphical enumeration of the coefficients of the secular polynomials of the Hückel molecular orbitals	Haruo Hosoya
223-236	Semiempirical SCF theory with “Scaled” slater orbitals	G. Klopman and R. Polak
237-247	The influence of solvation on the calculated activation energy for the reaction CH₃F+F⁻	P. Cremaschi, A. Gamba and M. Simonetta
248-253	On the evaluation of the energies of hybridized valence states	Tosinobu Anno
254-258	Sulphur dioxide. Notes on the electronic changes which occur on coordination	P. D. Dacre and M. Elder
259-267	Analyse conformationnelle théorique de la diméthylsulfone, (CH₃)₂SO₂	Germaine Robinet, François Crasnier, Jean -François Labarre and Claude Leibovici
268-276	A molecular orbital study of bond energies in compounds of sulfur and fluorine	Audrey L. Companion
277-288	The electronic structure of groups of isomeric heteroaromatic systems	M. Cignitti and L. Paoloni
289-308	Störungstheoretische Berechnung von Ionisierungsenergien und Elektronenaffinitäten mit Hilfe der Greenschen Zweipunktfunktion	Franz Ecker and Georg Hohlneicher

Volume 25, Number 4 / December 1972

309-318	Chemical applications of topology and group theory	R. B. King
319-330	Angenäherte Berechnung der Dreizentren-Kernanziehungsintegrale in LCAO-MO-Verfahren für Koordinationsverbindungen	J. Reinhold and E. Hoyer
331-337	Low temperature absorption spectra of TcO₄⁻ and ReO₄⁻ in KClO₄	H. U. Güdel and C. J. Ballhausen
338-345	Das Kastenmodell als Grundlage für ein ab initio-Verfahren	Ernst -Albrecht Reinsch
346-351	Finite electric field valence-shell calculations of molecular hyperpolarizabilities	N. S. Hush and M. L. Williams
352-359	Geometry and force constant determination from correlated wave functions for polyatomic molecules: Ground states of H₂O and CH₂	Donald R. McLaughlin, Charles F. Bender and Henry F. Schaefer
360-371	Electronic structure of long polyene chains with an impurity atom	I. I. Ukrainsky and G. F. Kventsel
372-381	Theoretical study of the photodimerization of pyrimidine bases	J. Bertran
382-390	A CNDO/2 calculation on a complex between ethylene and chlorine	Bengt Nelander
391-395	Nuclear mass effect in many-electron atoms	B. W. N. Lo and S. Fraga
396-399	The electronic structure of the silyl halides	D. R. Armstrong, J. Jamieson and P. G. Perkins
400-402	Charge distributions in polyatomic ions	M. F. C. Ladd

Volume 26, Number 1 / March 1972

1-13	Mixed basis functions in molecular quantum mechanics	G. B. Bacskay and J. W. Linnett
15-21	Mixed basis functions in molecular quantum mechanics	G. B. Bacskay and J. W. Linnett
23-32	Mixed basis functions in molecular quantum mechanics	G. B. Bacskay and J. W. Linnett
33-42	Mixed basis functions in molecular quantum mechanics	G. B. Bacskay
43-54	An intermolecular perturbation approach to the cycloaddition of carbenes toward olefins. Reaction Path and Stereoselectivity	T. Fueno, S. Nagase, K. Tatsumi and K. Yamaguchi
55-65	Zur Konjugation in makrocyclischen Bindungssystemen [1] XX. Charakterordnung, magnetische Suszeptibilitäten und chemische Verschiebungen von Corannulenen	G. Ege and H. Vogler
67-78	Graph theory and molecular orbitals	A. Graovac, I. Gutman, N. Trinajstić and T. Živković
79-86	CNDO/2 Rechnungen für einige Schwefelverbindungen	Heinz Oberhammer
87-88	Calculation of oscillator strengths for π-electron molecules	Margaret L. Bailey
89-96	Correlation effect on the singlets π π^* transition energies of polyacenes	J. F. Gouyet and M. T. Prat
97-100	The electronic structure of the HCN dimer and trimer	Allan Johansson, Peter Kollman and Steve Rothenberg
101-105	The electrostatic molecular potential for imidazole, pyrazole, oxazole and isoxazole	G. Berthier, R. Bonaccorsi, E. Scrocco and J. Tomasi
106	The 6th Jerusalem symposium

Volume 26, Number 2 / June 1972

107-130	Molecular orbital calculations of the active site complex of two iron ferredoxins
131-140	The use of the CNDO method in spectroscopy
141-146	Finite electric field valence shell calculations of polarizability gradients and raman depolarization ratios for diatomic molecules	N. S. Hush and M. L. Williams
147-156	Calculated physical properties of a water molecule in an ice-Like cluster	C. Guidotti, U. Lamanna and M. Maestro
157-161	Acceleration of convergence by density matrix extrapolation in CNDO/2 calculations	J. C. Rowland and R. L. Flurry
163-170	An interpretation of Hund's rule	J. Katriel
171-178	A remark on the comparison between the roothaan open shell and half-electron method	P. Čársky and R. Zahradník
179-186	The method of non-paired spatial orbitals
187-193	Energie des systèmes H₂, HHe⁺ et LiH	Guy Pouzard and Louis Pujol
194	Recensio	F. Wasgestian

Volume 26, Number 3 / September 1972

195-210	The role of kinetic energy in chemical binding	C. Woodrow Wilson and William A. Goddard
211-230	The role of kinetic energy in chemical binding	William A. Goddard and C. Woodrow Wilson
231-236	Operator equations in approximate molecular orbital theories	Karl Jug
237-248	The electronic structures of some tetrazaborolines and dimethyltetrazadieneirontricarbonyl	D. R. Armstrong, P. G. Perkins, J. M. Scott and J. J. P. Stewart
249-256	Introduction de la matrice densité de paire dans l'étude théorique du pK des états excités	R. Constanciel
257-265	Analyse conformationnelle théorique du diméthylsulfoxyde (CH₃)₂SO	Germaine Robinet, Claude Leibovici and Jean -François Labarre
267-271	Perturbation theory for excited states of molecules. III	B. L. Burrows
273-278	Perturbation theory for excited states. IV	B. L. Burrows
279-282	The box model as a basis for an ab initio procedure	Ernst-Albrecht Reinsch
283-288	Calculations on the force constants of triatomic group II metal halides	I. Eliezer and A. Reger

Volume 26, Number 4 / December 1972

289-299	Correlation of Hückel molecular orbital energies with π-ionization potentials	F. Brogli and E. Heilbronner
301-310	A poisson equation for vibrational potentials of diatomic molecules	Alfred B. Anderson and Robert G. Parr
311-320	Detailed crossover studies of transition metal ions
321-330	Ab initio valence-bond calculations of H₂O
331-350	A self-consistent molecular field theory for aggregates of neutral molecules. I	Koichi Ohno and Hiroo Inokuchi
351-356	Calculations of molecular wave functions in terms of modulated plane waves	M. Morandi Cecchi and O. Salvetti
357-366	Ab initio molecular orbital calculations
367-380	Molecular orbital calculations on the ethylene episulfide molecule and its isomers	O. P. Strausz, R. K. Gosavi, A. S. Denes and I. G. Csizmadia
381-386	The electronic structure of the B₂H₅⁺ ion	B. J. Duke and D. G. Stephens
387-389	The stability of the hartree fock solutions of pentalene and heptalene	W. G. Laidlaw and K. Vasudevan
390	Comment on a paper by Stout and Politzer	J. E. Grabenstetter and M. A. Whitehead
391-392	Recensione	C. J. Ballhausen and K. Jug

Volume 27, Number 1 / March 1972

1-8	Assignments in photoelectron spectroscopy using the CNDO/2 method	T. G. Edwards
9-23	Density localization of atomic and molecular orbitals	W. Niessen
25-32	Analysis of correlation effects in HeI, LiI and BeI iso-electronic sequences by Z-expansion methods	J. P. Colpa and M. F. J. Islip
33-47	Spin-Bahn-Kopplungseffekte verschiedener Ordnung bei Jod und Dijodazetylen	Martin Jungen
49-54	Optical manifestation of Jahn-Teller effect in square-planar complexes	B. G. Vekhter, B. S. Tsukerblat and Yu. B. Rosenfeld
55-62	Barriers to the internal rotation and observables of the ground state for hydrogen peroxyde	C. Guidotti, U. Lamanna, M. Maestro and R. Moccia
63-68	A.M.O. calculations for some first row diatomic molecules	G. L. Bendazzoli, F. Bernardi, A. Geremia and P. Palmieri
69-74	A model study of the interaction of a hydrogen bond with a π-electron system	John R. Sabin
75-79	EHT conformational study of nicotinamide and related amides	Kathryn R. Long and J. H. Goldstein

Volume 27, Number 2 / June 1972

81-93	Atoms-in-molecules treatment of Li₂⁺ and Li₂ using optimum Gaussian approximations of Li⁺ and Li eigenstates	Frank O. Ellison and Lyndon L. Larcom
95-107	On the use of small atomic basis sets in non-empirical molecular calculations	H. B. Jansen and P. Ros
109-119	Orbitales moléculaires localisées: structure électronique de la molécule de méthane	J. C. Barthelat and Ph. Durand
121-134	Open shell cndo treatments on small and aliphatic radicals. Electronic spectra and some ground state properties	R. Zahradník and P. Čársky
135-145	Proton magnetic shielding in the water molecule	Michał Jaszuński and Andrzej J. Sadlej
147-149	Über die Hartreesche Methode	Hermann Hartmann
151-152	Least-squares Gaussian expansions of atomic orbitals	F. R. Burden and R. M. Wilson
153-159	Spin-Bahn-Wechselwirkung räumlich beschränkter Elektronensysteme	G. Gliemann and P. Plath
161-163	A note on general core-valence orthogonality	D. B. Cook
165-170	De la possibilité d'utiliser une base de Slater uniquement s dans les calculs relatifs aux atomes et aux molécules	Michel Roche and Jacques-Claude Simon

Volume 27, Number 3 / September 1972

171-185	MO-SCF-LCAO studies of sulphur compounds
187-196	Influence du couplage vibronique sur le paramagnétisme d'un complexe cubique dans l'état électronique²T₂	O. Kahn and S. F. A. Kettle
197-212	Simplified non-empirical excited state calculations
213-222	Semiempirical molecular orbital studies of phthalocyanines
223-242	PCILO method for excited states
243-264	Vibrational analysis of the electronic spectrum of ethylene based onab initio SCF-CI calculations	Sigrid D. Peyerimhoff and Robert J. Buenker
265-272	SCF LCAO MO studies on the hydration of ions: The system F⁻ · 2H₂O	Wolfgang P. Kraemer and Geerd H. F. Diercksen

Volume 27, Number 4 / December 1972

273-280	Energy-conformation studies of hydrogen cyanide tetramer: A prebiotic precursor	Gilda H. Loew and Sherwood Chang
281-287	Ionization potentials of ferrocene and Koopmans' theorem. Anab initio LCAO-MO-SCF calculation	Marie-Madeleine Coutière, Jean Demuynck and Alain Veillard
289-302	A semi-empirical MO-electron correlation method for molecules and the correlation energies of π-system linear and polycyclic hydrocarbons	Oktay Sinanoğglu and H. Önder Pamuk
303-313	Semiempirical molecular orbital studies of phthalocyanines	A. Henriksson, B. Roos and M. Sundbom
315-324	Effect of atomic dipole in semi-empirical calculation of π-electron energy levels	Jiro Higuchi
325-338	CNDO/2 calculations and configuration analyses for some hydrogen-bonded systems	H. Morita and S. Nagakura
339-354	A Theoretical study of the interaction of ethylene with transition metal complexes	E. J. Baerends, D. E. Ellis and P. Ros
355-366	First order pair functions for the beryllium isoelectronic sequence	B. C. Webster and R. F. Stewart
367-372	Approximate radial functions	David A. Copeland
373-375	Ground states of molecules	Michael J. S. Dewar and Paul Weiner

Volume 28, Number 1 / March 1972

1-11	Interpretation of pentacyclic aromatic hydrocarbon transitions in terms of composite system approximations	Henry A. Germer and Ralph S. Becker
13-26	The use of correlated Gaussian wavefunctions for the calculation of chemical energies for small systems	S. J. Fraser and J. W. Linnett
27-35	The electronic structure of periodic protein models	S. Suhai and J. Ladik
37-51	Der Elektronendichtequotient zweiatomiger Moleküle	W. A. Bingel and B. Klahn
53-66	Der Elektronendichtequotient zweiatomiger Moleküle	B. Klahn and W. A. Bingel
67-74	SCF MO LCGO Studies on hydrogen bonding: The system NH₃ · H₂O	Geerd H. F. Diercksen, Wolfgang P. Kraemer and W. Niessen
75-80	Electronic structures of some olefins and their radical cations	P. A. Clark
81-84	Isoelectronic molecules	Bernard J. Laurenzi
85-98	Semi-empirical effective pair correlation parameters and correlation energies of BH, CH, NH, OH, HF, N₂, and CH₄	H. Önder Pamuk
99-102	A note on the importance of including monoatomic overlap densities in the calculation of CNDO/2 charge distributions	H. L. Hase, H. Meyer and A. Schweig

Volume 28, Number 2 / June 1973

103-110	Ab initio calculations of small hydrides including electron correlation	M. Gelus and W. Kutzelnigg
111-120	An application of RPA theory to conjugated systems in the excited states	Kazuo Kitaura and Kichisuke Nishimoto
121-140	Wellenfunktionen und Terme des Systems Atom/zweiatomiges Molekül bei großen intermolekularen Abständen	E. E. Nikitin and S. Ja. Umanskij
141-149	The electronic structure of steroid hormones	H. Repmann
151-160	Photodecomposition of ketene to form methylene	Harold Basch
161-168	Hydrogen bond studies	Jan Almlöf and Ulf Wahlgren
169-177	A comparative study of approximate SCF MO treatments of hydrides	A. Gołębiewski, J. Mrozek and R. Nalewajski
179-191	Unrestricted Hartree Fock perturbation theory	B. L. Burrows
193-199	The electronic structure of the oxygen double-bridged μμ′-dioxo-bis(oxodichloroaquo)dimolybdate (V)-ion by SCCC MO method	Leszek Natkaniec, Mikołaj F. Rudolf and Bogusława Jeźowska-Trzebiatowska
201-207	Optimized extended Hückel theory for calculating the ionization potentials and dissociation energies of hydrocarbons	J. L. Chenot
209-212	Electronic structure of BF₃-benzaldehyde	Eduardo A. Castro and O. M. Sorarrain

Volume 28, Number 3 / September 1973

213-222	The influence of polarization functions on molecular orbital hydrogenation energies	P. C. Hariharan and J. A. Pople
223-233	The electronic structure of bicyclo [2.1.1] hexane	J. M. Lehn and G. Wipff
235-239	On asymptotic calculation of the exchange interaction	E. A. Andreev
241-265	Electronic structure of the nickel tetracyanonickelate Ni(CN)₄²⁻ and nickel carbonyl Ni(CO)₄. An ab-initio LCAO-MO-SCF calculation	J. Demuynck and A. Veillard
267-282	Vibronic and spin-orbit splitting in spectra of systems exhibiting Jahn-Teller-Effect	Peter Habitz and Wilhelm Hans Eugen Schwarz
283-296	On radial weighting effects in gaussian expansions of self-consistent field atomic orbitals	S. Ehrenson and M. Wong
297-305	Statistische Modellrechnungen an den Molekülen CH₄, SiH₄, GeH₄, SnH₄ und PbH₄ nach der Einzentrenmethode	Karl Hensen, Manfred Achatz and Rolf Müller
307-310	No N⁴-dependence in the calculation of large molecules	Volker Dyczmons
311	Influence du couplage vibronique sur le paramagnétisme d'un complexe cubique dans l'état électronique ²T₂	O. Kahn and S. F. A. Kettle
312	First International Congress of Quantum Chemistry July 4–10 1973, Menton, France

Volume 28, Number 4 / December 1973

313-337	A semiempirical MO study of the electronic structure and excited states of the Tris(2,2′-bipyridyl)Iron(II) and Tris(glyoxal-Bis-N-methylimine)iron(II)Ions	Jan Blomquist, Bengt Nordén and Marianne Sundbom
339-353	The electronic structure of the NF₂ radical	R. D. Brown, F. R. Burden, B. T. Hart and G. R. Williams
355-361	Spectres et étude conformationnelle des dérivés méthyles de l'acide benzoïque	Yves G. Smeyers and Carlos Sieiro
363-390	SCF Dirac-Hartree-Fock calculations in the periodic system	Jaromír Malý and Michel Hussonnois

Volume 29, Number 1 / March 1973

1-7	Theoretical investigation of the carbon nitrogen double bond	R. Macaulay, L. A. Burnelle and C. Sandorfy
9-20	Effects of polarization on charge distributions and integral approximations	Karl Jug
21-28	Study of reaction mechanisms by semiempirical methods I	J. PancíŘ
29-48	Density localization of atomic and molecular orbitals	W. Niessen
49-55	Corrélation électronique et effets de base dans l'étude de la liaison hydrogène: le dimère mixte ammoniac-eau	Annie Meunier, Bernard Lévy and Gaston Berthier
57-74	Ab initio-Behandlung der IR- und RamanaktivitÄt der Wasserstoffbrücke (ClHCl)⁻ unter Berücksichtigung der Umgebung	R. Janoschek
75-83	Local orbitals for bonding in ethane	John L. Nelson and Arthur A. Frost
85-91	Atomic wave functions by rotational projections of floating orbitals	G. L. Bendazzoli, F. Bernardi, C. Zauli and P. Palmieri
93-96	Theoretical investigations on the solvation process	Giuliano Alagona, Renzo Cimiraglia and Ugo Lamanna

Volume 29, Number 2 / June 1973

97-116	Electronic relaxation of small molecules in a dense medium	Abraham Nitzan and Joshua Jortner
117-131	Orbital and excitonic descriptions of molecular excited and ionized states	Armelle Denis, Jacqueline Langlet and J. P. Malrieu
133-137	Barriers to molecular inversion in (nπ^*) carbonyls: A CNDO investigation	D. A. Condirston and D. C. Moule
139-150	Dispersion interactions and solvent-shift effects	A. T. Amos and B. L. Burrows
151-166	Matrix elements of one- and two-electron operators	Jacek Karwowski
167-172	An application of the functional Boys-Bernardi counterpoise method to molecular potential surfaces	Allan Johansson, Peter Kollman and Steve Rothenberg
173-181	An ab initio LCAO-MO-SCF study of the electronic structure of phosphirane and thiirane	Ilyas Absar, Lawrence J. Schaad and John R. Wazer
183-187	An ab initio molecular orbital study of the C₂F₂ species: The difluorovinylidene → difluoroacetylene rearrangement	Otto P. Strausz, Ross J. Norstrom, Alan C. Hopkinson, Michael Schoenborn and Imre G. Csizmadia
188	Announcement

Volume 29, Number 3 / September 1973

189-234	Quantenmechanische Theorie der optischen Aktivität der Methanderivate im Transparenzgebiet	Dietrich Haase and Ernst Ruch
235-246	Bemerkung zur Rayleigh-Schrödinger-Störungstheorie	Dietrich Haase and Ernst Ruch
247-258	Quantenmechanische Theorie der optischen Aktivität der Allenderivate im Transparenzgebiet	Dietrich Haase and Ernst Ruch
259-268	Classifications of rearrangement mechanisms by means of double cosets and counting formulas for the numbers of classes	Werner Hässelbarth and Ernst Ruch
269-304	Theory of chirality functions, generalized for molecules with chiral ligands	Alden Mead, Ernst Ruch and Alfred Schönhofer

Volume 29, Number 4 / December 1973

305-311	Application of SCF-perturbation theory to hydrogen bonding in water dimers	Reiner Sustmann and Fritz Vahrenholt
313-317	Sesquiacetylenes	J. Y. Becker, A. Y. Meyer and J. Klein
319-334	Le spectre d'absorption électronique du trichloroamminoplatinate de potassium cristallisé	Edmond Francke and Claude Moncuit
335-343	Transition energies and oscillator strengths for electronic spectra of non planar conjugated molecules. I. Polyphenyls	A. Gamba, G. F. Tantardini and M. Simonetta
345-357	Simplified non-empirical excited states calculations	I. Fischer-Hjalmars and J. Kowalewski
359-374	Couplage vibronique et anisotropie paramagnétique dans un complexe cubique ²T₂ soumis à un champ trigonal	O. Kahn and S. F. A. Kettle
375-382	Molecular dipole polarizabilities based on MINDO/1 and MINDO/2 wavefunctions	H. Meyer and A. Schweig

Volume 30, Number 1 / March 1973

1-8	Theoretical study of the electronic spectrum of carbonyl cyanide	Charles H. Warren and Chorman Ching
9-30	Porphyrins XXVIII. Extended Hückel calculations on metal phthalocyanines and tetrazaporphins	Arnold M. Schaffer, Martin Gouterman and Ernest R. Davidson
31-44	Molecular orbital calculations on the conformation of nucleic acids and their constituents	Anil Saran, David Perahia and Bernard Pullman
45-58	Molecular orbital structure, Mössbauer isomer shift, and quadrupole splitting in iron complexes	Alfred Trautwein and Frank E. Harris
59-79	PCILO method for excited states	J. Langlet and J. P. Malrieu
81-93	RPA method applied to molecular crystals	Masashi Tanaka and Jiro Tanaka
95-113	Formal solution for the three body problem in helium theoretical chemistry	F. T. Newman
115-117	CNDO calculation of the π-electronic structure and barrier to internal rotation in benzenesulphonic acid	C. I. Ghirvu
119-126	A note on an aspect of pseudopotential theory	W. C. Mackrodt
127-128	Recensiones	Ernst -Albrecht Reinsch and Karl Jug

Volume 30, Number 2 / June 1973

129-136	Convenient formulas for evaluation of the hybridized valence states involving thes - p hybrid orbitals and their applications to the atoms and the ions of carbon, nitrogen, and oxygen	Tosinobu Anno
137-150	Electron redistribution in disulfide bonds under torsion	Donald B. Boyd
151-158	The protonation of three-membered ring molecules Theab initio SCF versus the electrostatic picture of the proton approach	Caterina Ghio and Jacopo Tomasi
159-167	Electronic structures of organo-transition-metal complexes I. Silver(I)-Olefin complexes	Shigeyoshi Sakaki
169-176	Natural spin orbital analysis of diatomic molecular wave functions in terms of generalized diatomic orbitals I. Outline of the method. Results for the ground state of H₂	Klaus Helfrich
177-190	Correlation effects in the neutral and ionized ground states of acetylene	Anthony J. Duben, Lionel Goodman, H. Önder Pamuk and Oktay Sinanoglu
191-196	Exchange interaction between two different atoms at large distances	E. A. Andreev
197-204	Calculations of the isotropic hyperfine coupling constants in free radicals	G. M. Zhidomirov and N. D. Chuvylkin
205-208	Theory of spin triplet ground states ind⁶ transition metal compounds and the effect of high-energy states on the nature of the ground state	E. König and R. Schnakig

Volume 30, Number 3 / September 1973

209-216	The use of average natural orbitals for configuration interaction calculations on the Boron Hydride molecule	S. A. Houlden and I. G. Csizmadia
217-229	Non radiative transition probabilities in the statistical limit	Abraham Nitzan and Joshua Jortner
231-242	Semiempirical extended Hartree-Fock theory	Karl Jug
243-256	L'utilisation d'orbitales localisées dans l'étude théorique des molécules	Ph. Degand, G. Leroy and D. Peeters
257-265	Proton magnetic shielding in H₂O and (H₂O)₂	Michał Jaszuński and Andrzej J. Sadlej
267-274	Calculations on the π→¹π^* transitions in large conjugated carbonyl compounds using the molecules-in-molecules method	T. G. Edwards
275-281	An EHT re-examination of Acetylcholine	D. AjÒ, M. Bossa, R. Fidenzi, S. Gigli and G. Jeronimidis, et al.
282	Recensio	Karl Hensen

Volume 30, Number 4 / December 1973

283-314	An ICSCF investigation of Walsh's rules	Larilyn Zeller Stenkamp and Ernest R. Davidson
315-326	Ab-initio calculations on small hydrides including electron correlation	Frank Driessler, Reinhart Ahlrichs, Volker Staemmler and Werner Kutzelnigg
327-337	An MO-theoretical calculation of solvent effect upon the NH₃ + HF = NH₄F reaction	Shinichi Yamabe, Shigeki Kato, Hiroshi Fujimoto and Kenichi Fukui
339-346	A calculation of the rotatory strengths of the electron-transfer transitions of the Tris-(1,10-phenanthroline)iron(II) ion	M. Král, A. Moscowitz and C. J. Ballhausen
347-352	Examination of charge alternation in CH₄ and CH₃F from ab initio LCAO SCF MO wavefunctions and their localized bond orbitals	Conrad A. Naleway and Maurice E. Schwartz
353	Recensio	Horst Heydtmann

Volume 31, Number 1 / March 1973

1-17	A comparative ab initio study of ethylene, acetylene and benzene	Inga Fischer-Hjalmars and Per Siegbahn
19-37	Complementary molecular orbital investigations on the conformation of choline derivatives	Bernard Pullman and Philippe Courrière
39-48	Ab initio calculations on small hydrides including electron correlation	Hans Lischka
49-61	Ab initio calculations on small hydrides including electron correlation	Volker Staemmler
63-73	A new definition of atomic charges in molecules	Karl Jug
75-82	Ab initio calculations on large molecules using molecular fragments. Characterization of the zwitterion of glycine	Lester L. Shipman and Ralph E. Christoffersen
83-89	An ab initio study of the A_Ac1 hydrolysis mechanism of formamide	A. C. Hopkinson and I. G. Csizmadia
91-94	An application of RPA theory to conjugated systems in the excited states
95-99	CNDO/2 and INDO calculations of a reaction pathway for the sigmatropic [1, 5] H-shift in cyclopentadiene	J. R. Dobbelaere, J. W. Haan, H. M. Buck and G. J. Visser
101-102	Oscillations in the Thomas-Fermi-Dirac electron density	Jerry Goodisman

Volume 31, Number 2 / June 1973

103-109	Three-dimensional bond-charge models for potential curves of diatomic molecules	George A. Henderson and Robert G. Parr
111-135	A theory of molecules in molecules	W. Niessen
137-153	SCF Dirac-Hartree-Fock calculations in the periodic system	Jaromír Malý and Michel Hussonnois
155-169	The influence of solvation on π^←n and π^←π transition energies in molecules containing Aza or carbonyl groups	P. Cremaschi, A. Gamba and M. Simonetta
171-182	Ab initio calculations of core electron binding energies and shifts in halomethanes	David B. Adams and David T. Clark

Volume 31, Number 3 / September 1973

183-188	The numerical integration of a molecular integral using two different techniques	D. Rees, Deborah J. Moore and P. R. Taylor
189-194	A six-dimensional quadrature procedure	J. Hyslop
195-200	Integration points for the reduction of boundary conditions	N. C. Handy and S. F. Boys
201-204	A method for selection and use of numerical integration points for molecules with cylindrical symmetry	N. C. Handy
205-214	SCF LCGO MO studies on the fluoronium ion FH₂⁺ and its hydrogen bonding interaction with hydrogen fluoride FH	G. H. F. Diercksen, W. Niessen and W. P. Kraemer
215-220	CNDO/2 (complete neglect of differential overlap)-method for third-row molecules	H. L. Hase and A. Schweig
221-230	The use of site symmetry in constructing symmetry adapted functions	R. L. Flurry
231-237	An ab initio study of the hydration of alkylammonium groups	G. N. James Port and Alberte Pullman
239-260	Direct calculation of ionization potentials of closed-shell atoms and molecules	Lorenz S. Cederbaum
261-268	Modes of interconversion in the cycloheptene ring	Giorgio Favini and Alberto Nava
269-274	On the electronic structure of N₂H₂. A possible triplet ground state in diazines	G. Wagnière
275-281	Calculations of singlet and triplet states of some azabenzenes by modified INDO-CI	Sis-Yu Chen and Richard M. Hedges

Volume 31, Number 4 / December 1973

283-288	An ab initio molecular orbital study on the addition reaction of triplet nitrene to ethylene	W. Joseph Haines and Imre G. Csizmadia
289-295	On bridging the gap between the INDO and the NDDO schemes	Bjørn Voigt
297-309	A theory of molecules in molecules	W. Niessen
311-324	Point charge models for LiH, CH₄, and H₂O	A. D. Tait and G. G. Hall
325-333	Etude théorique de l'isomérisation syn-anti dans la Formaldoxime	Daniel Liotard, Alain Dargelos and Max Chaillet
335-346	Etude théorique de la conformation des complexes moléculaires de type donneur accepteur d'électrons	Roger Arnaud, Danielle Faramond-Baud and Maurice Gelus
347-353	Electronic structure of unstable intermediates	Colin Thomson and Brian J. Wishart
355-358	Gas phase acidities of CH bonds adjacent to oxygen and to sulphur	Saul Wolfe, Luis M. Tel and Imre G. Csizmadia

Volume 32, Number 1 / March 1973

1-12	Perturbation calculations on the split-shell wavefunctions of two-electron atoms	Delano P. Chong, Chee P. Yue and William R. Scott
13-26	A theory of molecules in molecules IV. Application to the Hydrogen Bonding Interaction in NH₃ · H₂O	Wolfgang von Niessen
27-40	Symmetry coupling coefficients for point groups and the importance of Racah's Lemma for the standardization of phase	Edgar König and Stefan Kremer
41-47	Unrestricted CNDO-MO calculations. II. MnO₄²⁻ and CrO₄³⁻	David A. Copeland
49-56	Ab initio investigation of the simultaneous motion of protons in the hydrogen bonds in the cyclic dimer of formamide	R. Janoschek
57-70	Polarisabilites moléculaires et effet diélectrique de milieu à l'état liquide. Étude théorique de la molécule d'eau et de ses diméres	Daniel Rinaldi and Jean-Louis Rivail
71-75	The interaction of directional lone pairs between bonded atoms: Hydrazine	Raymond G. Jesaitis
77-79	Anab initio SCF molecular orbital study of acetylcholine	Alberte Pullman and G. N. James
81-86	Rotational barrier for 1-acetyl-2-(p-methoxy benzyl)-3-pyrroline	R. Cetina and M. Rubio
87-91	The complete multi-ζ electric dipole moment matrix of π-(C₆H₆) Cr(CO)₃ and tests of semi-empirical MO models	P. J. Hauser, R. S. Evans and A. F. Schreiner
92	Recensio	Karl Jug
CO3	Announcement

Volume 32, Number 2 / June 1973

93-100	Non-empirical LCAO-MO-SCF calculations of the electronic structure of SiF₂	Colin Thomson
101-109	An ab initio investigation of the geometry, bonding and coupling constants of BF₂	Colin Thomson and Douglas A. Brotchie
111-134	An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines	J. Ridley and Michael Zerner
135-144	Calculs «a priori» de constantes physiques moléculaires à partir de méthodes SCF sémi-empiriques. I. Influence des orbitales d dans la série des chloréthylènes	Michel Rajzmann and Guy Pouzard
145-150	Calculation of fully optimized geometries of five- and six-membered heterocycles by the CNDO force method	Ferenc Török, Ágnes Hegedüs and Péter Pulay
151-159	Ab initio SCF-CI studies of the intermolecular interaction between two hydrogen molecules near the Van der Waals minimum	Elise Kochanski, Björn Roos, Per Siegbahn and Melvyn H. Wood
161-170	Ab initio calculation of some low-lying electronic excited states of methane	Raffaele Montagnani, Pierluigi Riani and Oriano Salvetti
171-182	The methyl isocyanide isomerization: A CNDO/2 study with partitioning of energy	J. B. Moffat and K. F. Tang
183-186	A CNDO/2 study of the polymerization of beryllium chloride	John MacCordick, François Choplin and Gérard Kaufmann

Volume 32, Number 3 / September 1974

187-201	An MO study of bridge bonds in B₂H₆	Shinichi Yamabe, Tsutomu Minato, Hiroshi Fujimoto and Kenichi Fukui
203-216	Selection of configurations for SCF-CI calculations of spectral properties and comparison with TDHF calculations	John W. Downing, Josef Michl, Poul Jørgensen and Erik W. Thulstrup
217-226	Molecular orbital calculation of hyperfine interactions, electric field gradient and quadrupole splitting in reduced rubredoxins	Gilda H. Loew and David Y. Lo
227-242	Electronic structure of linear halogen compounds	Peter A. Straub and A. D. McLean
243-251	Calcul théorique des polarisabilités électroniques moléculaires. Comparaison des différentes méthodes	Daniel Rinaldi and Jean -Louis Rivail
253-264	Hartree-Fock calculation of the harmonic force constants and equilibrium geometry of formaldehyde	Wilfried Meyer and Péter Pulay
265-272	The diagrammatic perturbation theory for the interaction of two molecular systems treated by the extended Hückel theory	V. Laurinc, I. Hubač and V. Kvasnička
273-278	SCF LCAO MO calculations for the iso-electronic series ClO₄⁻, SO₄²⁻, and PO₄³⁻	Helge Johansen

Volume 32, Number 4 / December 1974

279-293	Ab initio Calculations for the electronic structure of carbazole and trinitrofluorenone	I. P. Batra, P. S. Bagus, E. Clementi and H. Seki
295-310	Ab initio versus CNDO potential surface calculations for Li₂O and Al₂O	E. L. Wagner
311-320	Molecules in electric fields	G. B. Bacskay and N. S. Hush
321-330	Unrestricted Hartree-Fock spin density calculations with orthogonalized atomic orbitals on aza and nitroaromatic radical anions	D. N. Nanda and P. T. Narasimhan
331-339	Modellrechnungen zu einer metallischen Modifikation des Wasserstoffs	Hans Müller
341-345	Ab initio molecular orbital calculations on the pyrazine-lithium ion pair	A. Hinchliffe, J. C. Cobb and A. J. Duke
347-354	On the evaluation of molecular integrals by three dimensional numerical integration in spherical polar coordinates	M. Kleiner

Volume 33, Number 1 / March 1974

1-6	Optimized transformation of four center integrals	Geerd H. F. Diercksen
7-47	A theory of molecules in molecules	Wolfgang Niessen
19-28	CNDO CI calculations on second-row molecules	Karl-Wilhelm Schulte and Armin Schweig
29-41	A numerical method for the solution of the one-dimensional Schrödinger equation	Heinz Sklenar
43-50	The electronic structure of bicyclo [2.2.1] heptane and of bicyclo [2.2.2] octane	J. M. Lehn and G. Wipff
51-62	Jahn-Teller instability and the magnetic circular dichroism of a tetragonal molecular system	D. J. Robbins
63-78	Emission, Emissionslebensdauer und Absorption von [Cr urea₆]X₃-Einkristallen	Hartmut Yersin, Harald Otto and Günter Gliemann
79-86	Scaling in the S and P states of the helium isoelectronic sequence	Russell J. Boyd
87-90	Quantum mechanical studies of environmental effects on biomolecules	Alberte Pullman, Giuliano Alagona and Jacopo Tomasi
91-94	On the molecular electrostatic potentials obtained with CNDO and INDO wave functions	C. Giessner-Prettre and Alberte Pullman
95-96	Recensiones	B. T. Sutcliffe

Volume 33, Number 2 / June 1974

97-103	Multipole expansions of the electrostatic molecular potential	Rosanna Bonaccorsi, Renzo Cimiraglia, Eolo Scrocco and Jacopo Tomasi
105-113	On the mathematical formulation and interpretation of LACO MO theory	Keith R. Roby
115-124	Ab initio valence-bond calculations of H₂O	Carl Peterson and Gary V. Pfeiffer
125-136	Calculated properties of the active site complex of oxidized rubredoxins	Gilda Harris Loew, Michael Chadwick and David A. Steinberg
137-145	Calculated properties of the active site complex of oxidized rubredoxins	Gilda H. Loew and David Lo
147-156	Calculated properties of the active site of oxidized rubredoxins	Gilda H. Loew, Michael Chadwick and David Lo
157-167	Methods for efficient evaluation of integrals for Gaussian type basis sets	Reinhart Ahlrichs
169-176	Hermitian operators for two-centre wavefunctions	Thuy T. T. Bui and Geoffrey Hunter
177-181	Ground state properties of some nonbenzenoid hydrocarbons	Archana DasGupta and N. K. DasGupta
183-184	Recensiones	J. S. Kwiatkowski

Volume 33, Number 3 / September 1974

185-200	Localized molecular orbitals for aromatic molecules	Wolfgang Niessen
201-214	The convergence properties of direct methods of energy minimization with respect to linear coefficients in the LCAO-MO-SCF approach	B. T. Sutcliffe
215-226	Linear combination of hybrid orbitals: Cyclobutane as test-case	Amatzya Y. Meyer and Reuven Pasternak
227-238	A Molecular orbital description for sulfur compounds of valences 2, 4 and 6	Vlasta Bonačić Koutecký and Jeremy I. Musher
239-247	Ab initio calculations of small hydrides including electron correlation	Volker Dyczmons and Werner Kutzelnigg
249-261	Determination of many-particle integrals by the method of distance functions	Tamás Szondy, Maria Hegyi, Vera Lengyel, M. Mezei and E. Kapuy
263-268	SCF-CI MO treatment of radicals having degenerate ground states	Jakob Kuhn, Petr Čársky and Rudolf Zahradnik
269-273	On the application of the geometric approximation to the calculation of ring-current properties	Huw G. Ff. Roberts
275-278	An ab initio SCF molecular orbital study on the conformation of serotonin and bufotenine	G. N. J. Port and B. Pullman

Volume 33, Number 4 / December 1974

279-284	The C-potential surface for predicting conformations of molecules in solution	Oktay Sinanoğlu
285-297	Multi-configuration electron-hole potential method for excited states	Suehiro Iwata and Keiji Morokuma
299-306	Non-empirical INDO-MO calculations on some vanadium(IV) halides	D. R. Truax, J. A. Geer and T. Ziegler
307-321	Geometries of excited states of small polyenes	Jacqueline Langlet and Jean -Paul Malrieu
323-328	Electronic structure of saturated hydrocarbons in the semiempirical equivalent orbital method	P. N. Dyachkov and A. A. Levin
329-338	Etude théorique de la molécule de diazométhane	Georges Leroy and Michel Sana
339-346	Conformational studies on substituted purines	Åse Støgård
347-349	Atomic spin-orbit interaction parameters from spectral data for 19 elements	Klaus Wittel and Rolf Manne
350	Recensiones	Karl Jug
351	A Remark on the Comparison between the Roothaan Open Shell and Half-Electron Method	P. Čársky and R. Zahradnik
352	Open Shell CNDO Treatments on Small and Aliphatic Radicals	P. Čársky and R. Zahradnik

Volume 34, Number 1 / March 1974

1-17	Theoretical assignments of the electronic spectrum of acetylene	Daniel Demoulin and Martin Jungen
19-29	Valence bond studies of AH₂ molecules	Robert G. A. R. Maclagan and H. David Todd
31-38	The UHF-CNDO/2 study of tetra-atomic radicals containing silicon and phosphorus	Yuri I. Gorlov, Ivan I. Ukrainsky and Vladimir V. Penkovsky
39-47	Bond orbital analysis of the deuteron quadrupole coupling constants in MD₄ molecules	Shaul D. Goren
49-59	The electronic structure of FeO₄²⁻, RuO₄, RuO₄⁻, RuO₄²⁻ and OsO₄ by the HFS-DVM method	A. Rauk, T. Ziegler and D. E. Ellis
61-65	A complete diagrammatic construction of PCILO method	Vladimír Kvasnička
67-72	Einzentrenmodell für die Clusterverbindung [Nb₆Cl₁₂]⁴⁺	Joachim Wirsich
73-77	Electron transfer in atomic-molecular collisions	E. A. Andreev
79-83	Les orbitales de Slater à nombre quantique ≪n≫ non-entier	Alain Allouche
85-90	A comparison of quantitative theoretical results of the bonding in Ni(CO)₄ and Ni(N₂)₄	Herman B. Jansen and Piet Ros
91-92	Recensiones	Takeshi Nakajima and W. F. Schmidt

Volume 34, Number 2 / June 1974

93-103	An ab initio molecular orbital study of the protonation of amines	A. C. Hopkinson and Imre G. Csizmadia
105-114	Configuration interaction by the method of bonded functions, some preliminary calculations	Geerd H. F. Diercksen and B. T. Sutcliffe
115-127	Hydrogen bonding in long chains of hydrogen fluoride and long chains and large clusters of water molecules	Alfred Karpfen, Janos Ladik, Peter Russegger, Peter Schuster and Sàndor Suhai
129-136	Graph theory and molecular orbitals	Dragoš Cvetković, Ivan Gutman and Nenad Trinajstić
137-144	INDO Investigation of the halogen N.Q.R. frequencies and ¹⁴N nuclear quadrupole coupling constants of halothiophenes and halopyridines	V. Galasso
145-155	Solvent interaction within the Hartree-Fock SCF molecular orbital formalism	Henry A. Germer
157-163	The electronic structure of periodic protein models	Sándor Suhai
165-167	Electrostatic energies of the {CoNO}⁸ group in ligand fields	Robert D. Feltham and John H. Enemark
168	Recensiones	H. Labhart

Volume 34, Number 3 / September 1974

169-174	The ligand field as a pseudo-potential	C. J. Ballhausen and J. P. Dahl
175-182	A theoretical study of electrophilic aromatic substitution	Pietro Cremaschi and Massimo Simonetta
183-187	Crucial role of electron correlation in both the upper and lower states in optical transitions	Oktay Sinanoğlu and Donald R. Beck
189-198	Models and paradoxes in quantum chemistry	C. K. Jørgensen
199-212	Determination of the H₂-H₂ potential from absolute integral cross section measurements	Rolf Gengenbach, Christian Hahn, Wilhelm Schrader and Jan Peter Toennies
213-224	Semiempirical MO calculations on symmetry governed reactions	Patrick Coffey and Karl Jug
225-231	Optimized statistical exchange parameters α for atoms with higherZ	Karlheinz Schwarz
233-236	Bond models for the photochemical reactivity of transition metal complexes	Claudio Furlani

Volume 34, Number 4 / August 1974

237-243	The non-additive ligand field
245-250	Eine allgemeine Charakterenformel für Multiplett-Zustände	Gerhard Fieck and Günter Gliemann
251-262	Analytische Lösung des Molekülintegrals vom Drei-Zentren-Ein-Elektron-Typ über Slater-Atomorbitale und eine reguläre räumliche Kugelfunktion	E. Otto Steinborn
251-262	Analytische Lösung des Molekülintegrals vom Drei-Zentren-Ein-Elektron-Typ über Slater-Atomorbitale und eine reguläre räumliche Kugelfunktion	E. Otto Steinborn
263-275	Accuracy and limitations of the pseudopotential method	T. C. Chang, P. Habitz, B. Pittel and W. H. E. Schwarz
263-275	Accuracy and limitations of the pseudopotential method	T. C. Chang, P. Habitz, B. Pittel and W. H. E. Schwarz
277-292	Conformation of ethylene glycol: Isometric group,ab initio study of internal H bonding and ir-matrix spectra of the species CH₂OHCH₂OH, CD₂OHCD₂OH and CH₂ODCH₂OD	Tae-Kyu Ha, H. Frei, R. Meyer and Hs. H. Günthard
277-292	Conformation of ethylene glycol: Isometric group,
293-299	Berechnung der Intensitäten von CH-Valenzschwingungen mit der CNDO/2 Methode	H. -H. Perkampus, M. Klampfer and J. V. Knop
293-299	Berechnung der Intensitäten von CH-Valenzschwingungen mit der CNDO/2 Methode	H. -H. Perkampus, M. Klampfer and J. V. Knop
301-314	Charge-Transfer-Effekte innσ-Systemen	Rainer Brüggemann and Jürgen Voitländer
301-314	Charge-Transfer-Effekte innσ-Systemen	Rainer Brüggemann and Jürgen Voitländer
315-326	π-Molecular complexes: A modified CNDO study of the benzene-borazine system	Friedrich Grein and Karl Weiss
315-326	π-Molecular complexes: A modified CNDO study of the benzene-borazine system	Friedrich Grein and Karl Weiss
327-337	Gemischt quantenmechanisch-statistische Modellrechnungen nach der Einzentrenmethode an Wasserstoffverbindungen tetraedrischer Symmetrie von Elementen der III., IV. und V. Hauptgruppe	Karl Hensen, Manfred Achatz, Rolf Müller and Ulrich Tröbs
327-337	Gemischt quantenmechanisch-statistische Modellrechnungen nach der Einzentrenmethode an Wasserstoffverbindungen tetraedrischer Symmetrie von Elementen der III., IV. und V. Hauptgruppe	Karl Hensen, Manfred Achatz, Rolf Müller and Ulrich Tröbs

Volume 35, Number 1 / August 1974

1-15	Consequences of resonance tunnelling in chemical kinetics	Mohamed W. Morsy, Ali Rabie, Abdelazim Hilal and Hermann Hartmann
17-32	Orbital correlation effects: The independent pair-potential approximation with application to the ground state and first ionized state of boron hydride	E. L. Mehler
33-58	Individualized configuration selection in CI calculations with subsequent energy extrapolation	Robert J. Buenker and Sigrid D. Peyerimhoff
59-68	The influence of electron correlation on reaction energies. The dimerization energies of BH₃ and LiH	Reinhart Ahlrichs
69-80	C-H Group as proton donor by formation of a weak hydrogen bond	D. Bonchev and P. Cremaschi
81-87	FSGO calculations of octahydrotriborate anion and tetraborane	Jozef Bicerano and Arthur A. Frost
89-92	Composite wave variational method for predicting molecular electronic structure	Salvatore Antoci and Gianfranco Nardelli
93-96	Approximated potential functions of non-bonded interactions of methyl group	V. Z. Pletnev, E. M. Popov and F. A. Kadymova
97	Recensiones	J. W. Linnett
98	Recensiones	Karl Jug

Volume 35, Number 2 / October 1974

99-112	Applications of fourier transforms in molecular orbital theory. Calculation of optical properties and tables of two-center one-electron integrals	John Avery and Michael Cook
113-128	Molecular orbital calculations on the conformation of polypeptides and proteins
129-139	Hartree-Fock calculations and photoelectron spectra of SSO and NSF	P. Rosmus, P. D. Dacre, B. Solouki and H. Bock
141-149	The influence of hyperconjugation on properties of borane adducts	Keith F. Purcell and R. L. Martin
151-156	Behandlung der Strukturen 3 atomiger Dublett- und Triplett-Radikale auf der Grundlage von Slater-Exponenten	Paul Machmer
157-162	Molecular orbital calculations on transition metal complexes part VII
163-167	The electronic structure and energy of acyloxy and dioxacyclopropyl cations	Manfred T. Reetz and Wilhelm F. Maier
169-171	Possible anisotropy in phenanthrene overcrowding	Alec Grimison

Volume 35, Number 3 / September 1974

173-181	The determination of electronic ground and singlet state wavefunctions of BH	S. A. Houlden and Imre G. Csizmadia
183-187	Relativistic treatments for bound-state atomic energies	Serafin Fraga and Jacek Karwowski
189-202	Zur Konjugation in makrocyclischen Bindungssystemen [1]	Günter Ege and Helmut Vogler
203-216	Self consistent field perturbation theory for Frenkel and charge transfer states of hydrogen bonded crystals	Keith M. Middlemiss and David P. Santry
217-230	An intermolecular perturbation approach to hydrogen bondings in systems in the ground and excited electronic states	Shigeru Nagase and Takayuki Fueno
231-236	Interpretation of experimental Mössbauer quadrupole splittings of iron pentacyanide complexes using molecular orbital theory	Alfred Trautwein, Frank E. Harris and Istvan Dézsi
237-242	Near Hartree Fock wave function and computed molecular properties of methinophosphide, HCP	Colin Thomson
243-250	Etude variationnelle d'une double perturbation. Application au calcul des constantes de couplage entre spins nucleaires	Jean Hoarau and Jacques Paviot
251-259	Etude variationnelle d'une double perturbation. Application au calcul des constantes de couplage entre spins nucléaires	Jacques Paviot and Jean Hoarau
261-265	Electronic structure of unstable intermediates	Colin Thomson and Brian J. Wishart
267-271	Electronic structure of unstable intermediates	Colin Thomson and Brian J. Wishart
273-274	Solvent interaction within the Hartree-Fock SCF molecular orbital formalism	H. A. Germer
275	Recensiones	W. A. Bingel

Volume 35, Number 4 / December 1974

277-292	PNO-CI and CEPA studies of electron correlation effects	Wilfried Meyer
293-299	Verbesserung von SCF-Bildungsenthalpien mit einer beschränkten Konfigurationswechselwirkung	Heinrich Hirschhausen and Klaus Wenzel
301-308	(p-d) π-bonding and hyperconjugation in vinylsilane	Erich Zeeck
309-327	Ab initio calculation of the lowest singlet and triplet states in CH₂, CHF, CF₂, and CHCH₃	Volker Staemmler
329-340	New developments in CNDO molecular orbital theory	Archana DasGupta and Sigeru Huzinaga
341-354	Non empirical LCAO SCF MO investigations of electronic reorganizations accompanying core ionizations	David T. Clark, Ian W. Scanlan and Jiri Muller
355-359	The nonexistence of topological formula for total π-electron energy	Ivan Gutman
361-368	Core-electron contributions to Fe^57m nuclear quadrupole interactions in hemin	Jane C. Chang, T. P. Das and Dennis Ikenberry
369-378	The interaction of cations with amides	Bernd M. Rode and Heinzwerner Preuss
379-380	Recensiones	Ralph E. Christoffersen
381-382	Recensiones	Karl Jug

Volume 36, Number 1 / March 1974

1-10	Perturbation theory for excited states of molecules	B. L. Burrows and A. T. Amos
11-24	L'utilisation d'orbitales localisées dans l'étude théorique des molécules	Georges Leroy and Daniel Peeters
25-36	Calculated vibrational spectra of weak hydrogen bonds	Krzysztof Pecul and Rudolf Janoschek
37-48	Inorganic analogues of cyclic organic molecules	James S. Wright
49-66	Chiroptical properties of cyclic α-diketones	Frederick S. Richardson and David Čaliga
67-76	Mössbauer and molecular orbital study of the myoglobin-CO complex	Alfred Trautwein, Yutaka Maeda, Frank E. Harris and Helmuth Formanek

Volume 36, Number 2 / June 1974

77-86	Effective potential energy barriers and X-ray transitions of sulphate ion	Gian Luigi Bendazzoli and Paolo Palmieri
87-92	Molecular orbital calculations on transition metal complexes. Part IX	Denis W. Clack and William Smith
93-102	A “double-zeta” type wavefunction for an organometallic: Bis-(π-allyl)nickel	Marie -Madeleine Rohmer, Jean Demuynck and Alain Veillard
103-108	Ab initio calculations for ground states of CH₂Li⁻ and CH₂Be	Ugo Lamanna and Marco Maestro
109-115	Orthogonalized hybrid orbitals in the theoretical study of polyatomic systems	André Deplus, George Leroy and Daniel Peeters
117-124	Some analysis of the ω-Technique	Jerry Goodisman
125-134	A comparison of different methods in determining energies and geometries of open-shell systems	Norman Colin Baird and Robert Francis Barr
135-143	Magnetic circular dichroism studies XXXII	Robert E. Linder, Hannah Weiler-Feilchenfeld, Günter Barth, Edward Bunnenberg and Carl Djerassi
145-148	C.I. Calculations on the lower transitions in the terphenyl and quaterphenyl di-valent ions	Irene P. Cook and G. Jan Hoytink

Volume 36, Number 3 / September 1975

149-161	General properties of the Hartree-Fock problem demonstrated on the frontier orbital model	Vlasta Bonačić-Koutecký and Jaroslav Koutecký
163-180	General properties of the hartree-fock problem demonstrated on the frontier orbital model	Vlasta Bonačić-Koutecký and Jaroslav Koutecký
181-194	Electronic structure of saturated hydrocarbons in the semi-empirical equivalent orbital method	Pavel N. Dyachkov and Alexandr A. Levin
195-206	Anab initio molecular orbital study of substituted carbonyl compounds	Janet E. Bene, Guy T. Worth, Francis T. Marchese and Michael E. Conrad
207-214	Weak intermolecular interaction	Miroslav Urban and Pavel Hobza
215-220	Weak intermolecular interaction	Miroslav Urban and Pavel Hobza
221-225	Additivity of the hydrogen bridges in several polymers of formamide	I. Ortega Blake and M. Rubio
227-230	Alternant and non-alternant systems; valence bond analysis	Jan J. C. Mulder
231-235	Electronic aspects of dioxygen binding to cobalt-schiff-base-complexes: Anab initio calculation	Alain Dedieu and Alain Veillard
237-239	Vertical ionization potentials of radicals by the MINDo/3 method	Michael J. S. Dewar, Herbert W. Kollmar and Sung Ho Suck
241-247	Une extension de la méthode CNDO/2 á l'étude des complexes d'éléments de transition	Alain Serafini, Jean -Michel' Savariault, Patrick Cassoux and Jean -François Labarre

Volume 36, Number 4 / December 1975

249-274	SCF-CI studies of correlation effects on hydrogen bonding and ion hydration	Geerd H. F. Diercksen, Wolfgang P. Kraemer and Björn O. Roos
275-287	Direct determination of pair natural orbitals	Reinhart Ahlrichs and Frank Driessler
289-296	The synthetic construction of spin eigenfunctions in second quantization representation	Paul J. A. Ruttink
297-308	Calculation of the brueckner orbitals and generalized natural orbitals	Vladimir Kvasnička
309-315	An ab initio study of the ground and low-lying excited states of the permanganate ion	Melvyn H. Wood
317-328	Molecular orbital studies on the conformation of GABA (γ-aminobutyric acid)
329-338	A comparative molecular orbital study on the low lying singlet and triplet states of ethylene oxide	Paul Mezey, Roy E. Kari, Azucena S. Denes, Imre G. Csizmadia and Ratnakar K. Gosavi, et al.
339-344	Ab initio molecular electrostatic potentials	Rossana Bonnaccorsi, Eolo Scrocco, Jacopo Tomasi and Alberte Pullman
345-349	An ab initio study of the ground and excited states of p-benzoquinone	Melvyn H. Wood
351-355	MO-LCAO Calculations of Polymethines	Jürgen Fabian and Horst Hartmann
357	Recensiones	F. Dörr

Volume 37, Number 1 / March 1975

1-16	Non-empirical molecular orbital theory of the electronic structure of molecular crystals	Sèamus F. O'Shea and David P. Santry
17-36	Etudes quantiques sur la conformation de la valinomycine et de ses éléments constitutifs	Bernard Maigret and Bernard Pullman
37-46	Méthode de Hückel étendue aux électrons de valence s, p, d	Alain Botrel, Pascal Dibout and Roland Lissillour
47-65	Inner-shell Eigenvalues from valence orbital only calculations	Aba Hartman and Michael C. Zerner
67-75	Semiempirical calculation of harmonic force constants: CNDO/2 and MINDO/2 study of C₂H₆, C₂H₄ and C₂H₂	Kornélia Kozmutza and Péter Pulay
77-88	Effects of anharmonicity on non-radiative transitions in polyatomic molecules	Noriyuki Shimakura, Yuichi Fujimura and Takeshi Nakajima

Volume 37, Number 2 / June 1975

89-104	Molecular structure, quadrupole splitting, and magnetic susceptibility of iron in deoxygenated myoglobin and hemoglobin	Alfred Trautwein, Reinhart Zimmermann and Frank E. Harris
105-127	Zur Elektronenstruktur von metallorganischen Komplexen der f-elemente	H. -D. Amberger, R. D. Fischer and B. Kanellakopulos
129-145	Investigation of the muffin-tin approximations for potential and charge density in the MS-Xα method by means of calculations of H₂O	Ulla Mitzdorf
147-158	Application of semi-empirical molecular orbital methods to the calculation of properties of ionic crystals	Michael R. Hayns and Lenard Dissado
159-169	Ab initio Calculations on the thermal ring closure of acrolein	Kees Meer and Jan J. C. Mulder
171-176	A relationship between correlation energies and sizes: The helium-like ions	Fernando Bernardi, Imre G. Csizmadia, Vedene H. Smith, M. H. Whangbo and Saul Wolfe

Volume 37, Number 3 / September 1975

177-216	Localized charge distributions	Walter England, Mark S. Gordon and Klaus Ruedenberg
217-231	Group-theoretical analysis of carbonium ion rearrangements: The barbaralyl cation	Thomas D. Bouman and Carl Trindle
233-250	The coupling algebra of trigonally subduced crystal field eigenvectors	Bryan R. Hollebone and J. C. Donini
251-252	Note on the solution of secular problems with two non-orthogonal basis functions	W. A. Bingel

Volume 37, Number 4 / December 1975

253-267	Spatially projected generalized valence bond description of the pi-states of allyl radical	George Levin and William A. Goddard
269-274	CNDO/2 study of benzene-chlorine complex	John C. Schug and Keith A. Levinson
275-283	Numerical integration techniques for quantum chemistry
285-303	Genäherte Lösung der Hartree-Fock-Gleichungen wechselwirkender Moleküle im Bereich der geringen Überlappung
305-318	Comparative study of the pK of acridine, thionine and phenazine molecules in their first excited singlet and triplet states	Raymond Constanciel, Odilon Chalvet and Jean -Claude Rayez
319-327	Applications of the group function method
329-334	Approximate calculation of the correlation energy for the closed shells	Renato Colle and Oriano Salvetti
335-339	On the molecular electrostatic potentials obtained from CNDO wave functions	Claude Giessner-Prettre and Alberte Pullman
341-344	Geometrical and electronic structure of hydrated CH₅⁺ and CH₅⁻	Pietro Cremaschi and Massimo Simonetta
345-347	Variational calculations with a hyperspherical basis on atomic helium	Glen O. Morrell and Dwayne L. Knirk

Volume 38, Number 1 / March 1975

1-8	Untersuchungen zum Energiespektrum vonα,ω-substituierten Polymethinketten
9-20	On a definition of bond energies based on localized molecular orbitals	Wolfgang von Niessen
21-35	A quantum chemical study on electrophilic addition
37-47	A topological index for the totalπ-electron energy
49-63	Delocalized and localized pictures of excited and ionized states
65-69	Calculated electron densities and experimental isomer shifts of Fe⁵⁷ in the deoxy- and CO-compounds of myoglobin and hemoglobin	Alfred Trautwein and Frank E. Harris
71-77	Metal ion interaction with dimethyl phosphate anion
79-82	Theoretical study of the photochemical isomerism of oximes	Alain Dargelos, Daniel Liotard and Max Chaillet
83-84	Recensiones	Heinz Krüger and C. J. Ballhausen

Volume 38, Number 2 / June 1975

85-100	Molecular orbital studies on ice-like structures	Brian F. Scott
101-107	Properties of atoms in molecules	Peter Politzer, Katherine C. Leung, James D. Elliott and Shirley K. Peters
109-114	A note on the torsional potential functionV(φ) in the dipeptide model	Ashok S. Kolaskar, Viswanathan Sasisekharan and Kasturiranga P. Sarathy
115-119	Theoretical conformational analysis of a simple sulphilimine model	Paul Mezey, Arpad Kucsman, Giannoula Theodorakopoulos and Imre G. Csizmadia
121-129	An alternative approach to the problem of assessing stabilization energies in cyclic conjugated hydrocarbons	Philip George, Mendel Trachtman, Charles W. Bock and Alistair M. Brett
131-138	Antisymmetric exchange in the trinuclear clusters of copper (II)	B. S. Tsukerblat, B. Ya. Kuyavskaya, M. I. Belinskii, A. V. Ablov and V. M. Novotortsev, et al.
139-148	Energy band structure of polymer chains with screw axes of symmetry	Ivan I. Ukrainski
149-157	Application of one-particle Green functions technique for calculation of vertical ionization potentials of closed-shell molecules described by CNDO/2 semiempirical Hamiltonian	Stanislav Biskupič, Ladislav Valko and Vladimír Kvasnička
159-163	A misconception concerning the electronic density distribution of an atom	Harel Weinstein, Peter Politzer and Shalom Srebrenik
165	Recensiones	B. Pullman and W. H. Eugen Schwarz

Volume 38, Number 3 / September 1975

167-183	The diagram lattice as structural principle A. New aspects for representations and group algebra of the symmetric group B. Definition of classification character, mixing character, statistical order, statistical disorder; A general principle for the time evolution of irreversible processes	Ernst Ruch
185-197	Non relativistic continuum wave functions for two coulomb centres	P. Thornton Greenland
199-210	PCILO method for excited states IV. Localized Character of then→-7π* excitation of polyenic aldehydes	Jacqueline Langlet
211-221	Direct minimization of the energy functional in LCAO-MO density matrix formalism I. Closed and open shell systems	Stefano Polezzo
223-229	Theoretical study on the protonation of AZA-aromatics	Peter van de Weijer, Douwe van der Meer and Johan L. Koster
231-240	An SCF-Xα-SW study of the ionic and covalent state in the NaCl System	Peter Weinberger and Karlheinz Schwarz
241-244	INDO calculations on the sigmatropic [1, 5] H-Shift in 1,3-cyclohexadiene and 1,3,5-cycloheptatriene A homo-cyclopentadienyl transition state model	Jan R. de Dobbelaere, Erica L. van Zeeventer, Jan W. de Haan and Henk M. Buck
245-246	Recensiones	Donald J. Kouri

Volume 38, Number 4 / December 1975

247-260	Translations of fields represented by spherical-harmonic expansions for molecular calculations
261-271	Translations of fields represented by spherical-harmonic expansions for molecular calculations
273-281	Translations of fields represented by spherical-harmonic expansions for molecular calculations
283-302	A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids	Philippe Durand and Jean-Claude Barthelat
303-309	Application of the independent electron pair approach to the calculation of excitation energies, ionization potentials, and electron affinities of first row atoms	Volker Staemmler and Martin Jungen
311-326	The evaluation of two-centre molecular integrals involving one-electron green's functions	Michael Blakemore, Gwynne A. Evans and John Hyslop
327-339	Predictions of molecular geometries and electronic spectra of complex unsaturated molecules from MC-LCAO-MO method with particular reference to triplet-triplet transitions of naphthalene	Mitsunobu Nakayama, Kazunori Sazi and Yasumasa J. I'Haya
341-354	A second quantized formulation of valence bond theory	A. A. Cantu, D. J. Klein, F. A. Matsen and T. H. Seligman
355-358	Structure and magnetic properties of some boron containing radicals: A molecular orbital study	Andrew Hudson, Roger F. Treweek and John T. Wiffen

Volume 39, Number 1 / March 1975

1-6	A note on a non-empirical molecular orbital study of some cytosine and thymine tautomers	John D. Goddard, Paul G. Mezey and Imre G. Csizmadia
7-16	First and second-order properties of charge-localized and Frost-localized orbitals	A. Terry Amos, Raymond J. Crispin and Richard A. Smith
17-24	An SCF-MO study of the electronic structure of the [LiNH₃] cation and related molecules	Alan Hinchliffe and J. Charles Dobson
25-31	Atomic spherical orbitals	Gilles Klopman
33-49	Ligand field distortion parameters	Bryan R. Hollebone and J. C. Donini
51-59	Quantum chemical study of the geometries and stabilities of the two valence-tautomers of C₂H₂F⁺	Imre G. Csizmadia, Vittorio Lucchini and Giorgio Modena
61-74	Molecular orbital calculations of the chemisorption and diffusion of oxygen and water on a graphite substrate	Michael R. Hayns
75-91	The influence of vibronic interactions on the chiroptical spectra of dissymmetric pseudo tetragonal metal complexes	Frederick S. Richardson, Gary Hilmes and Jacqueline J. Jenkins
93-102	The convergence properties of direct energy minimisation with respect to linear coefficients in the MC-LCAO-MO-SCF approach	B. T. Sutcliffe
103-110	Calculations of the pseudopotential for the excess electron in water and methane	Shingo Ishimaru, Kenichi Fukui and Hiroshi Kato

Volume 39, Number 2 / June 1975

111-118	Random-phase-approximation calculations on triplet spectra of conjugated molecules	Osamu Matsuoka and Hirotoshi Ito
119-125	An analysis of the complex molecular orbitals method	Josip Hendeković and Krishnaswamy Vasudevan
127-148	Pattern recognition in molecular quantum mechanics	Hans Primas
149-160	Theoretical study of the H₅⁺ system	Reinhart Ahlrichs
161-172	A least-squares method applied to the hydrogen molecule	Inge Røeggen, John P. Huggett and Edward A. G. Armour
173-183	Transferred hyperfine structure interactions in transition metal complexes	Sven Larsson
185-187	Comments on calculations of nuclear spin-spin coupling constants using the blinder operator	Pekka Pyykkö
189-195	End-on versus side-on coordination of dioxygen model ab initio calculations for the adducts of Co(acacen)	Marie-Madeleine Rohmer, Alain Dedieu and Alain Veillard

Volume 39, Number 3 / October 1975

197-210	Spectra-structure relationships in the near ultraviolet optical activity of chiral barbituric acid derivatives	Chin-yah Yeh and Frederick S. Richardson
211-216	A molecular orbital study of the changing role ofd-orbitals in transition metal compounds: ZnS, FeS and CrS	Alan Hinchliffe and J. Charles Dobson
217-228	Energy extrapolation in CI calculations	Robert J. Buenker and Sigrid D. Peyerimhoff
229-239	Une extension de la méthode CNDO/2 à l'étude des complexes d'éléments de transition
241-246	The transformation of aromatic molecules into the subspace of their double bonds	Heikki Joela
247-253	The two-electron integral transformation and two-body density matrix transformation	Christopher N. M. Pounder
255-276	Intensités des transitions optiques de [PtCl₄]2⁻	Claude Moncuit
277-280	A modification of McLachlan method for spin density calculations	Pascal Devolder

Volume 39, Number 4 / December 1975

281-288	Applications of fourier transforms in molecular orbital theory	John S. Avery
289-300	Direct formation of the CI Hamiltonian matrix from an expansion of Bonded Functions	James M. Scott and Brian T. Sutcliffe
301-312	Charge distributions and multipole moments in molecules	Karl Jug
313-320	Die longitudinale Widerstandsänderung im Magnetfeld	Kyu-Myung Chung
321-328	Shake up phenomena in some unsaturated fluorocarbons	David T. Clark and David B. Adams
329-337	Ab initio calculation of the first order term of the intermolecular energy near the van der Waals minimum	E. Kochanski and J. F. Gouyet
339-346	Ab initio calculation of the intermolecular energy between two hydrogen molecules near the van der Waals minimum	E. Kochanski

Volume 40, Number 1 / March 1975

1-15	Orbital correspondence analysis in maximum symmetry: Formulation and conceptual framework	Jacob Katriel and E. Amitai Halevi
17-23	The configuration interaction method, and the triplet-singlet splitting in CH₂	Ali H. Pakiari and Nicholas C. Handy
25-31	NMR line-shape analysis and modes of rearrangements	Rudolph Willem, Jean Brocas and Daniel Fastenakel
33-45	Localized molecular orbitals for polyatomic molecules	Daniel A. Kleier, David A. Dixon and William N. Lipscomb
47-60	An ab initio study of the effect of the 3d orbitals of phosphorus on the properties of the phosphate group	David Perahia, Alberte Pullman and Hélène Berthod
61-70	Interstitial and lattice substituted models of an expanded ice-I_hlattice	Brian F. Scott
71-74	Binding of cations and the conformation of the phosphodiester linkage	Bernard Pullman, Nohad Gresh and Hélène Berthod
75-80	Optimum Gaussian basis set for the Bromine atom. Ab initio calculations on the HBr molecule	Paul G. Mezey, Min H. Lien, Keith Yates and Imre G. Csizmadia
81-83	Cis-trans isomerization of glyoxal	Jiří Pancíř
85-86	Recensiones	Giuseppe Re

Volume 40, Number 2 / June 1975

87-92	Stability and crystal field splitting of N
93-111	Quantum-mechanical studies of environmental effects on biomolecules VI.Ab initio Studies on the hydration scheme of the phosphate group	Bernard Pullman, Alberte Pullman, Hélène Berthod and Nouhad Gresh
113-118	Decomposition of 1,2-dioxetane	Charles W. Eaker and Juergen Hinze
119-127	Marron-weare variational computation of energy differences for motions of C₂H₆, B₂H₆, CH₃CH
129-141	Konsequenzen des Koopmansschen Theorems in den Restricted Hartree Fock Methoden für open-shell-Systeme	Joachim Sauer and Christoph Jung
143-156	The use of slater orbitals in variational calculations involving one-electron green's functions	Michael Blakemore, Gwynne A. Evans and John Hyslop
157-174	Coupled multiconfiguration self-consistent field (MC SCF) perturbation theory	Michał Jaszuński and Andrzej J. Sadlej
175-188	Perturbation calculation of correlation energies for polyatomic molecules I. Initial results	Neil S. Ostlund and M. Fillmore Bowen

Volume 40, Number 3 / September 1975

189-197	Calculations of potential energy surfaces in the complex plane	Richard L. Jaffe, Alan D. Isaacson, John R. Laing, Keiji Morokuma and Thomas F. George
199-205	Statistische Modellrechnungen an zweiatomigen Alkalimetallmolekülen und -molekülionen	Karl Hensen and Ulrich Tröbs
207-219	Mechanistic pathways for ketene dimerization	Karl Jug and James Chickos
221-230	A point-charge representation of frost-model wave functions	A. Terry Amos and Jonathan A. Yoffe
231-236	Calculation of the electronic structure of ethylene by the SCF-Xα scattered wave method	Aldwyn H. Tang Kai and Jean -Louis Calais
237-244	Electronic structure of silanes in the semi-empirical equivalent orbital method	Pavel N. Dyachkov, Nina V. Ioslovich and Alexander A. Levin
245-252	Direct minimization of the energy functional in LCAO-MO density matrix formalism	Stefano Polezzo
253-261	Approximate charge density localization of molecular orbitals	Hubert P. Figeys, Paul Geerlings, Paul Raeymaekers and Christian Alsenoy
263-270	The Gaussian approximation in molecular radiationless transitions	Parbury P. Schmidt

Volume 40, Number 4 / December 1975

271-281	Structure and packing arrangement of molecular compounds	Israel Goldberg
283-285	Configuration interaction by the method of bonded functions	Geerd H. F. Diercksen
287-295	Semiempirical estimates of the correlation energy in small clusters of hydrogen atoms	Petr Čársky, Rudolf Zahradník and Pavel Hobza
297-302	The “invariance principle” in approximate molecular orbital theories	David B. Cook
303-312	Ab initio calculations including solvent effects of the structure of pyrazine, 4-nitropyridine and dicyanobenzenes ion pairs	Pietro Cremaschi, Aldo Gamba and Massimo Simonetta
313-321	Theoretical study of the Diels-Alder reaction	Luke A. Burke, Georges Leroy and Michel Sana
323-341	The interaction of alkali metal cations with oxygen-containing ligands	Peter Schuster, Wolfgang Marius, Alberte Pullman and Hélène Berthod
343-348	Electronic structure of friedel crafts catalysts BF₃+HF	Estanislao Silla, Eolo Scrocco and Jacopo Tomasi
349-351	Recensiones	A. Julg and Wolfgang Niessen
352	Electronic structure of saturated hydrocarbons in the semi-empirical equivalent orbital method	Pavel N. Dyachkov and Alexandr A. Levin

Volume 41, Number 1 / March 1976

1-6	A theoretical study of the electromagnetic properties of ferrocene and the ferrocenium ion	Robert F. Kirchner, Gilda H. Loew and Ulrich T. Mueller-Westerhoff
7-15	Convergence properties of the intermolecular force series (1/R-expansion)	Reinhart Ahlrichs
17-36	Niveaux d'énergie électronique et susceptibilité magnétique des ions de configurationf² en champ cristallin cubique	Edgar Soulié and Gordon Goodman
37-49	Theory of isomer shift in hemin	Jane C. Chang, Yong M. Kim, Tara P. Das and Kenneth J. Duff
51-58	Application of the virial theorem to the study of molecular electronic wave functions	Martin Jungen
59-70	Reaction paths of some open-shell reactive intermediates	Shigeru Nagase and Takayuki Fueno
71-77	Calculation of the vibration-rotational transition moments: Matrix method	Che -Shung Lin
79-88	Mixing of generalized parity in molecular orbitals	Josip Hendeković
89-91	Ab initio crystal orbital studies on linear chains of H atoms	Miklos Kertesz, Jože Koller and Andrej Ažman

Volume 41, Number 2 / June 1976

I	In memoriam John Wilfrid Linnett	Hermann Hartmann
95-117	The principle of increasing mixing character and some of its consequences	Ernst Ruch and Alden Mead
119-131	The Hellmann-Feynman theorem applied to long-range forces	Toshikatsu Koga and Hiroshi Nakatsuji
133-139	FSGO calculations of geometries and electronic structures of “argon-core” third-row hydrides	Erach R. Talaty, Alan J. Fearey and Gary Simons
141-148	A configuration interaction study of phosphine using bonded functions	James M. Scott and Brian T. Sutcliffe
149-156	The physical nature of the lone pair
157-176	Semi-empirical calculations of π-electron affinities for some conjugated organic molecules	John M. Younkin, Linda J. Smith and Robert N. Compton
177-182	Influence of spin contamination and basis set on electrostatic potential and Hfs coupling constants of organic radicals	Pietro Cremaschi, Aldo Gamba, Gabriele Morosi and Massimo Simonetta
183-186	Ab initio calculations on octahedral (CH)_x(NH)_6−x	Kees van der Meer and Jan J. C. Mulder
187-188	Book reviews	A. Neckel
189-191	Core-electron contributions to Fe^57m nuclear quadrupole interactions in Hemin	Jane C. Chang, T. P. Das and Dennis Ikenberry

Volume 41, Number 3 / September 1976

193-215	Some theoretical aspects of vibrational fine structure accompanying core ionizations in N₂ and CO	David T. Clark and Jiri Muller
217-221	Direct calculation of the energy gradient with cartesian Gaussian basis sets	Hanspeter Huber, Petr Čársky and Rudolf Zahradník
223-232	Electronic and magnetic structure of the polymeric system di-imidazolato iron(II)
233-241	Electronic and magnetic structure of the polymeric system di-imidazolato iron(II)
243-256	NDDO MO calculations
257-262	NDDO MO calculations
263-264	Note on nuclear spin-spin coupling in HD	W. Sänger and J. Voitländer
265	Book reviews	Ralph G. Pearson and F Becker
267-268	Book reviews	Ralph G. Pearson and F Becker

Volume 41, Number 4 / December 1976

269-278	The half-projected Hartree-Fock method
279-285	The half-projected Hartree-Fock method
287-299	On the lattice stability of metals
301-309	Ab initio SCF computation of force constants for CO₂	Jacob Pacansky, Ulf Wahlgren and Paul S. Bagus
311-319	Direct minimization of the energy functional in LCAO-MO density matrix formalism
321-328	The Gaussian potential: Bound states in the continuum?	Nimrod Moiseyev and Jacob Katriel
329-333	Floating spherical Gaussian orbital (FSGO) studies with a model potential: Application to two-valence-electron systems	Naba K. Ray and Jurgen Switalski
335-344	On the use of NDO approximate wavefunctions in the evaluation of momentum density and radial momentum density distributions in polyatomic molecules	Hubert P. Figeys, Paul Geerlings and Christian van Alsenoy

Volume 42, Number 1 / March 1976

1-3	Die diamagnetische Suszeptibilität eines nicht kugelsymmetrischen Systems	Hermann Hartmann, Regina Schuck and Jürgen Radtke
5-11	Pseudopotential calculations on ion-molecule complexes	Wolfgang Marius and Peter Schuster
13-22	UV spectral changes from rotational and inversion processes at the nitrogen center in aniline molecules	Carol C. Strametz and Hans -Herbert Schmidtke
23-31	Cation-binding to biomolecules	David Perahia, Alberte Pullman and Bernard Pullman
33-45	Population analysis based on occupation numbers of modified atomic orbitals (MAOs)	Rolf Heinzmann and Reinhart Ahlrichs
47-65	Theoretical study of the electronic structure of diazomethane	Jacques Lievin and Georges Verhaegen
67-75	Application of SCF perturbation theory to molecular calculations	David P. Santry
77-82	SCF-CI studies of the equilibrium structure and the proton transfer barrier H₃O₂⁻	Björn O. Roos, Wolfgang P. Kraemer and Geerd H. F. Diercksen
83-86	Effect of water on the tautomeric equilibrium of uracil monoanions. A PCILO study	Józef S. Kwiatkowski and Bernard Pullman
87-90	The correct McLachlan method in free radicals and radical anions	Colin L. Honeybourne
91-94	On the use of projection operators in molecular dynamics	M. Sanquer, J. L. Baudour and J. C. Messager
95	Book reviews	U. Müller-Herold

Volume 42, Number 2 / June 1976

97-110	The coupling symbols and algebrae of subducible, octahedrally projected ligand field eigenvectors	John C. Donini and Bryan R. Hollebone
111-144	Quotients of group algebrae in the calculation of intermediate ligand field matrix elements	John C. Donini and Bryan R. Hollebone
145-154	Semi-empirical calculations on the structure of the oxonium ion in various crystal sites and relative acidity scale	Michel Fournier, Marcel Allavena and Antoine Potier
155-161	An extension of the CNDO/2 formalism for the study of transition metal complexes	Jean -Michel Savariault, Alain Serafini, Michel Pelissier and Patrick Cassoux
163-168	A note on the implementation of variational procedures involving Green's operators	Michael Blakemore, Gwynne A. Evans and John Hyslop
169-180	Interpretation of soft X-ray emission spectra by means of local solid state models	Peter Weinberger
181-192	Many body perturbation methods in a discrete orbital basis: Application to CH₄ and Ne	Sally Prime and Michael A. Robb
193-198	General procedure for solving the open-shell SCF secular equations	Josip Hendeković

Volume 42, Number 3 / September 1976

199-206	The ellipsoidal gaussian basis in molecular orbital theory	Drora Cohen and Harold Basch
207-212	An extension of the CNDO/2 formalism for the study of transition metal complexes	Jean-Michel Savariault and Jean-François Labarre
213-222	Acidity scale for strong Bronsted acids referred to their complexes with water and in the Gaseous phase	Michel Fournier, Antoine Potier and Marcel Allavena
223-236	Triplet states via intermediate neglect of differential overlap: Benzene, pyridine and the diazines	Joan E. Ridley and Michael C. Zerner
237-246	Anab initio energy surface for the trichloride ion, Cl₃⁻	E. F. Riedel and Roger D. Willett
247-260	Long-range molecular interaction coefficients computed from frost-model wave functions	A. Terry Amos and Jonathan A. Yoffe
261-271	Determination of molecular properties by the method of moments	Tamás Szondy and Ede Kapuy
273-291	Two centre continuum Coulomb wavefunctions in the entire complex plane	P. Thornton Greenland and Walter Greiner

Volume 42, Number 4 / December 1976

293-301	Excited states of phenyl carbonyl compounds	Jacqueline Langlet and Philippe Gacoin
303-310	Mechanism of cyclopropane-propene isomerization	Karl Jug
311-323	Influence of solvents on the properties of chemical compounds	Frieder Birnstock, Hans -Jörg Hofmann and Hans -Joachim Köhler
325-332	Non-integer Slater orbital calculations	Alain Allouche
333-344	Molecular orbital calculations on the optical rotatory properties of chiral allene systems	Harry Dickerson, Steven Ferber and Frederick S. Richardson
345-352	Application des orbitales atomiques perturbées au calcul de la constante de couplage entre les spins nucléaires de la molécule HD	Alain Delpuech, Jacques Paviot and Jean Hoarau
353	Book review	K. Jug

Volume 43, Number 1 / March 1976

1-27	Analysis of the chemical bond	Frank Driessler and Werner Kutzelnigg
29-35	Conformation analysis of diphosphine	Reinhart Ahlrichs, Rolf Heinzmann and Constantin Zirz
37-43	On the lattice stability of metals	Bernhard Reiser
45-62	On the lattice stability of metals	Bernhard Reiser
63-73	A representation of the polarization term in the interaction energy between a molecule and a point-like charge	Rosanna Bonaccorsi, Eolo Scrocco and Jacopo Tomasi
75-87	CNDO/S calculations of magnetic circular dichroism of some mono-substituted benzenes using the complete angular momentum operator	J. H. Obbink and A. M. F. Hezemans
89-93	About direct obtainment of π SC bond orders	Carlos G. Bollini, Juan José Giambiagi, Mario Giambiagi and Myriam Segre Giambiagi
95-98	Addendum et Erratum	Bryan R. Hollebone and J. C. Donini
99-100	Book reviews	G. H. Kohlmaier
100	Announcement

Volume 43, Number 2 / June 1976

101-120	Study of the structure of molecular complexes	Enrico Clementi, Riccardo Barsotti, Jacob Fromm and Robert O. Watts
121-135	Application of intermolecular SCF-perturbation theory to the regioselectivity in the Diels-Alder reaction	Vinzenz Bachler and Franz Mark
137-144	Semiempirical description of the C₆H₅N reactive intermediate in phenyl azide photolysis	Donald D. Shillady and Carl Trindle
145-159	An investigation of the reliability of the Galerkin-Petrov method with a special study of the helium atom ground state	Karol Jankowski and Andrzej Rutkowski
161-164	Determination of molecular properties by the method of moments	Tamás Szondy and Ede Kapuy
165-174	A topological stochastic approach to the study of multidimensional potential energy surfaces of chemical reactions	Igor V. Krivoshey and Liudmila A. Sleta
175-184	Moment characterization of localized orbitals	Ede Kapuy, Cornelia Kozmutza and Michael E. Stephens
185-196	Calculation of optimum geometries and force fields by the CNDO/force method	Meenakshisundaram Kanakavel, Jayaraman Chandrasekhar, Sankaran Subramanian and Surjit Singh
197-205	On the configuration interaction method for singlet states	Peter D. Dacre

Volume 43, Number 3 / September 1977

207-214	Cation-binding to biomolecules	David Perahia, Alberte Pullman and Bernard Pullman
215-225	The linear combination of localized orbitals methods (LCLO) for polymers	Joseph Delhalle, Jean -Marie André, Simone Delhalle, Christiane Pivont-Malherbe and Françoise Clarisse, et al.
227-237	Efficient multipole expansion: Choice of order and density partitioning techniques	Mihaly Mezei and Edwin S. Campbell
239-251	Quantum mechanical approach to the chemisorption of molecular hydrogen on defect magnesium oxide surfaces	Jean -Marie André, Eric G. Derouane, Joseph G. Fripiat and Daniel P. Vercauteren
253-260	The n→π^* optical activity of chiral carbonyl compounds predicted to be optically inactive by the octant rule	Chin -yah Yeh and Frederick S. Richardson
261-271	On the calculation of multiplet energies by the hartree-fock-slater method	Tom Ziegler, Arvi Rauk and Evert J. Baerends
273-276	Spin-orbit coupling in chelates with conjugated ligands	Milan Král
277-286	Ab initio Calculation of the charge distribution and the ligand field splitting in the tetrahedral halo complexes CuCl₄²⁻₄ and NiCl₄²⁻	Tonnis J. M. Smit, Cornelis Haas and Willem C. Nieuwpoort

Volume 43, Number 4 / December 1977

287-297	Linear combination of hybrid orbitals: Acyclic alkanes	Reuven Pasternak and Amatzya Y. Meyer
299-306	An MS X_α study of the potential energy surface and electronic structure of the PF₄ radical	Jacques Weber and Michel Geoffroy
307-328	Analysis of the chemical bond	Frank Driessler and Werner Kutzelnigg
329-335	Open-shell SCF calculations with a model potential method	Yasuyuki Ishikawa
337-349	Ab initio SCF and CI study of the electronic spectrum of pyridine N-oxide	Tae -Kyu Ha
351-355	A theoretical study of electrophilic reactions	Pietro Cremaschi and Massimo Simonetta
357	Book review	C. J. Ballhausen

Volume 44, Number 1 / March 1977

1-7	V-N vertical transition of planar ethylene	Renato Colle, Federico Moscardo, Pierluigi Riani and Oriano Salvetti
9-26	The convergence of the Rayleigh-Ritz Method in quantum chemistry	Bruno Klahn and Werner A. Bingel
27-43	The convergence of the Rayleigh-Ritz Method in quantum chemistry	Bruno Klahn and Werner A. Bingel
45-59	Generalized brillouin theorem multiconfiguration method for excited states	T. C. Chang and W. H. E. Schwarz
61-76	Accuracy and limitations of the pseudopotential method	Tse -Chiang Chang, Peter Habitz and W. H. Eugen Schwarz
77-83	Study of the hydrogen bond and of the proton transfer between two H₂S molecules	Krzysztof Pecul
85-93	The electronic structure of molecules by a many-body approach	Wolfgang Niessen, Lorenz S. Cederbaum and Wolfgang P. Kraemer
95	Die paramagnetische suszeptibilität eines nicht kugelsymmetrischen systems	Hermann Hartmann, Regina Schuck and Jürgen Radtke
96	Book reviews	Bernard Pullman

Volume 44, Number 2 / June 1977

97-107	The optimization of MCSCF functions by application of the generalized brillouin theorem: The LiH₂ potential energy surface	Paul J. A. Ruttink and Joop H. Lenthe
109-127	Calculation of molecular one-electron properties	Peter Swanstrøm, Wolfgang P. Kraemer and Geerd H. F. Diercksen
129-138	Bonded-atom fragments for describing molecular charge densities	F. L. Hirshfeld
139-149	Generalized hybrid orbitals	E. F. Kirkwood and D. B. Cook
151-163	Cation binding to biomolecules	Bernard Pullman, Nohad Gresh, Hélène Berthod and Alberte Pullman
165-169	A new approach to variational CI calculations on systems containing non-interacting molecules	Gunnar Karlström
171-180	The electronic structure and one-electron properties of BH computed from SCF and CI wave functions	Stewart A. Houlden and Imre G. Csizmadia
181-199	A theoretical investigation of electronic reorganizations accompanying core and valence ionization in simple hydrogen bonded systems	David T. Clark and Benjamin J. Cromarty
201-213	Generalized perturbation theory: Quality of the first-order wave function	Nimrod Moiseyev and Jacob Katriel
215-218	Perpendicular component of dipole moment in methyl groups	John F. Ogilvie
219-221	Corrigendum	Luke A. Burke and Georges Leroy
222	Announcement

Volume 44, Number 3 / September 1977

223-243	Symmetry factoring of the characteristic equations of graphs corresponding to polyhedra	R. B. King
245-256	An ab initio investigation into the S_N2 reaction: Frontside attack versus backside attack in the reaction of F⁻ with CH₃F	H. Bernhard Schlegel, Kurt Mislow, Fernando Bernardi and Andrea Bottoni
257-263	An ab initio calculation of K-spectra in molecules HCl and HF	Lev N. Mazalov, Anatoly V. Kondratenko, Faris K. Gel'mukhanov, Vasily V. Murakhtanov and Tamara I. Guzhavina
265-278	Calculations of the electronic structures of cage molecules using free-electron orbitals as a basis	H. M. Cartwright, T. R. J. Bossomaier and R. Grinter
279-291	Symmetry adaption reduced to tabulated quantities	Gerhard Fieck
293-303	Changes in molecular properties with changes in molecular geometry: A partitioning into electronic and nuclear components	John D. Goddard and Imre G. Csizmadia
305-313	Iterative natural orbitals for configuration interaction using perturbation theory	Jawed A. Jafri and Jerry L. Whitten
315-320	Theoretical interpretation of the valence X-ray photoelectron spectrum of TiC	Peter Weinberger
321	Book reviews	H. Preuß
322	Book reviews	Werner Kutzelnigg

Volume 44, Number 4 / December 1977

323-339	Molecular orbital studies of hydrogen bonds	Suehiro Iwata and Keiji Morokuma
341-350	Semiclassical study of collision-induced predissociation: Comparison of the Landau-Zener model with the method of analytic continuation	Gianni L. Bendazzoli, Mario Raimondi, Bruce A. Garetz, Thomas F. George and Keiji Morokuma
351-373	Natural spin orbital analysis of diatomic molecular wave functions in terms of generalized diatomic orbitals	Siegfried Kehl, Klaus Helfrich and Hermann Hartmann
375-384	Role of the configuration interaction in the CNDO/S calculation of optical rotatory strengths	Andrey P. Volosov and Vladimir A. Zubkov
385-398	Quantum chemical studies on electrophilic addition	Alan C. Hopkinson, Min H. Lien, Keith Yates and Imre G. Csizmadia
399-404	On basis set effects in SCF calculations of the interaction energy between closed-shell atoms	Marek Bulski and Grzegorz Chałasiński
405-419	An ab initio study of formamide	Larilyn Zeller Stenkamp and Ernest R. Davidson
421-424	Molecular MC SCF calculations by direct minimization	Piercarlo Fantucci and Stefano Polezzo
425	Announcement

Volume 45, Number 1 / March 1977

1-20	Heisenberg models of radical reactions	Y. Yoshioka, K. Yamaguchi and T. Fueno
21-32	Conformations of the thiathiophthenes and related molecules	Stanley C. Nyburg, Giannoula Theodorakopoulos and Imre G. Csizmadia
33-44	Selection of terms for a CI wavefunction to preserve potential surface features	Richard C. Raffenetti, Kang Hsu and Isaiah Shavitt
45-52	Comments on the electronic properties of cyclopropane, cyclobutane, and cyclohexane	Amatzya Y. Meyer and Reuven Pasternak
53-59	Calculation of polarizabilities by the CNDO method	Erik Nørby Svendsen and Torben Stroyer-Hansen
61-67	Fermi and Coulomb correlations in the 2¹S state of the helium isoelectronic sequence	Nimrod Moiseyev, Jacob Katriel and Russell J. Boyd
69-72	Carbon-beryllium binding in CH₂Be	J. Stephen Binkley, Rolf Seeger, John A. Pople, James D. Dill and Paul von R. Schleyer
73-78	Book reviews	Ernst -Albrecht Reinsch, I. Gutman, Reinhart Ahlrichs and E. E. Nikitin

Volume 45, Number 2 / June 1977

79-87	Acyclic systems with extremal Hückel π-electron energy	Ivan Gutman
89-94	Note on open shell restricted SCF calculations for rotation barriers about C-C double bonds: Ethylene and allene	Volker Staemmler
95-109	The heisenberg exchange integral in a non-orthogonal basis for antiferromagnetic and ferromagnetic systems	George R. Tsaparlis and Sidney F. A. Kettle
111-120	The spatial distribution of localized molecular orbital densities	Michael E. Stephens, Ede Kapuy and Cornelia Kozmutza
121-126	Ab initio SCF MO calculations on the CH₃Br molecule	Guillermo P. Conde, Paul S. Bagus and Charles W. Bauschlicher
127-136	The catalytic effect of BF₃ on the electrophilic hydrogen exchange reaction in benzene	Giuliano Alagona, Eolo Scrocco, Estanislao Silla and Jacopo Tomasi
137-145	Quantum-theoretical treatment of motions of ions in ion cyclotron resonance cells	Hermann Hartmann and Kyu -Myung Chung
147-156	Multipole expansion of diatomic overlap	Othmar Steinhauser and Peter Schuster

Volume 45, Number 3 / August 1977

157-165	A study of the hydrogen bond by means of comparative calculations	Michael D. Dolgushin and Vladimir M. Pinchuk
157-165	A study of the hydrogen bond by means of comparative calculations	Michael D. Dolgushin and Vladimir M. Pinchuk
167-176	Mechanisms of exchange interactions in some transition metal carboxylates, sulfates, and chlorides	Yurii V. Rakitin, Vladimir T. Kalinnikov and Mikhail V. Eremin
167-176	Mechanisms of exchange interactions in some transition metal carboxylates, sulfates, and chlorides	Yurii V. Rakitin, Vladimir T. Kalinnikov and Mikhail V. Eremin
177-183	Pseudopotential calculations using the FSGO Method: Application to first-row hydrides	Sid Topiol, Arthur A. Frost, Mark A. Ratner, Jules W. Moskowitz and Carl F. Melins
177-183	Pseudopotential calculations using the FSGO Method: Application to first-row hydrides	Sid Topiol, Arthur A. Frost, Mark A. Ratner, Jules W. Moskowitz and Carl F. Melins
185-195	Calculation of vertical ionization potentials of H₂O and Ne by many-body Rayleigh-Schrödinger perturbation theory	Ivan Hubač and Miroslav Urban
185-195	Calculation of vertical ionization potentials of H₂O and Ne by many-body Rayleigh-Schrödinger perturbation theory	Ivan Hubač and Miroslav Urban
197-203	Calculation of correlation energy by many-body diagrammatic perturbation theory	Vladimír Kvasnička and Viliam Laurinc
197-203	Calculation of correlation energy by many-body diagrammatic perturbation theory	Vladimír Kvasnička and Viliam Laurinc
205-213	Polarization functions for gaussian basis sets for the first row atoms	Miroslav Urban, Vladimir Kellö and Petr Čársky
205-213	Polarization functions for gaussian basis sets for the first row atoms	Miroslav Urban, Vladimir Kellö and Petr Čársky
215-223	A possible construction of a complex chemical reaction network	István Nemes, Tamás Vidóczy, László Botár and Dezsö Gál
215-223	A possible construction of a complex chemical reaction network
225-233	A possible construction of a complex chemical reaction network	István Nemes, Tamás Vidóczy, László Botár and Dezsö Gál
225-233	A possible construction of a complex chemical reaction network
235-237	Correlation of the position of the bond functions in H-X with electronegativity	T. D. Metzgar and T. Vladimiroff
235-237	Correlation of the position of the bond functions in H-X with electronegativity	T. D. Metzgar and T. Vladimiroff
239-240	Book reviews	W. Kutzelnigg and Hermann Hartmann
239-240	Book reviews	W. Kutzelnigg and Hermann Hartmann

Volume 45, Number 4 / December 1977

241-247	The calculation of ground and excited state molecular polarizabilities: A simple perturbation treatment	Francis T. Marchese and H. H. Jaffé
249-256	On the affinity of cytosine towards electrophiles	Alberte Pullman and Anne Marie Armbruster
257-267	Quantum mechanical studies of environmental effects on biomolecules	Yoshimasa Orita and Alberte Pullman
269-281	Theoretical study of the electronic structure of diazomethane	Jacques Lievin and Georges Verhaegen
283-300	On the excited states ofp-quinones and an interpretation of the photocycloaddition ofp-quinones to alkenes	Nigel J. Bunce, Joan E. Ridley and Michael C. Zerner
301-307	Spin-adapted wave functions of the serber type and time reversal	Jan Vojtík and Jiří Fišer
309-315	Topological properties of benzenoid systems	Ivan Gutman
317-324	Direct minimization of the energy functional in the LCAO-MO density matrix formalism	Piercarlo Fantucci and Stefane Polezzo
325-326	Book reviews	Hans Sillescu

Volume 46, Number 1 / October 1977

1-10	On the calculation of bonding energies by the Hartree Fock Slater method	Tom Ziegler and Arvi Rauk
1-10	On the calculation of bonding energies by the Hartree Fock Slater method
11-21	On the direct calculation of localized HF orbitals in molecule clusters, layers and solids	Hermann Stoll and Heinzwerner Preuß
11-21	On the direct calculation of localized HF orbitals in molecule clusters, layers and solids	Hermann Stoll and Heinzwerner Preuß
23-37	MINDO-Forces calculation of molecular geometries and reaction paths	Salim M. Khalil and Muthana Shanshal
23-37	MINDO-Forces calculation of molecular geometries and reaction paths	Salim M. Khalil and Muthana Shanshal
39-62	Ab initio Studies of long range interactions between ethylene molecules in the multipole expansion	Fred Mulder, Marc Hemert, Paul E. S. Wormer and Ad Avoird
39-62	Ab initio
63-71	A programmable spin-free method for configuration interaction	C. R. Sarma and Sten Rettrup
63-71	A programmable spin-free method for configuration interaction	C. R. Sarma and Sten Rettrup
73-76	A new program for CI calculations in molecules	Sten Rettrap and C. R. Sarma
73-76	A new program for CI calculations in molecules	Sten Rettrap and C. R. Sarma
77	Pseudopotential calculations using the FSGO method: Applications to first-row hydrides	S. Topiol, A. A. Frost, M. A. Ratner, J. W. Moskowitz and C. F. Melius
77	Pseudopotential calculations using the FSGO method: Applications to first-row hydrides	S. Topiol, A. A. Frost, M. A. Ratner, J. W. Moskowitz and C. F. Melius
78	Announcement
78	Announcement

Volume 46, Number 2 / June 1977

79-88	The MCD spectra of some 8-azapurines	Hannah Weiler-Feilchenfeld, Robert E. Linder, Günter Barth, Edward Bunnenberg and Carl Djerassi
89-104	A semiempirical model for the two-center repulsion integrals in the NDDO approximation	Michael J. S. Dewar and Walter Thiel
105-116	Studies of solvent effects	J. Langlet, P. Claverie, B. Pullman, D. Piazzola and J. P. Daudey
117-127	Theoretical investigation of structure and stability of oligomers of LiH, NaH, LiF, and NaF	Martin Rupp and Reinhart Ahlrichs
129-141	The computation of the representation matrices of the generators of the unitary group	Michael J. Downward and Michael A. Robb
143-155	On the algebraic approximation of scattering wave functions for molecular systems	Klaus D. Hänsel and Notker Rösch

Volume 46, Number 3 / September 1977

157-164	Multipole expansion of diatomic overlap	Othmar Steinhauser and Peter Schuster
165-172	Valence-bond studies of AH₂ molecules	Robert G. A. R. Maclagan and Gary W. Schnuelle
173-181	Bonding criteria for diatomic molecular orbitals and inter-relations among them	Yoram Tal and Jacob Katriel
183-189	Theoretical studies of atmospheric molecules: SCF and correlated energy levels for the NO₂, NO₂⁺ and NO₂⁻ systems	Patrick J. Fortune, Bruce J. Rosenberg, Walter B. England and Arnold C. Wahl
191-203	Band structure of even and ions of odd polyenes	Nikolay Tyutyulkov, Ivo Kanev, Oskar Polansky and Jürgen Fabian
205-221	An open-shell INDO study of models for the stabilized O⁻ ion in γ-irradiated alkaline ices	Andrew T. Pudzianowski and Robert N. Schwartz
223-235	A theoretical description of thetrans-cis conversion in the lowest excited states of diimide	Renzo Cimiraglia, Josep M. Riera and Jacopo Tomasi
237-240	Geometrical shapes of molecules by iterative extended Hückel method	Toshinobu Ukawa and Osamu Matsuoka
241	Book review	C. J. Ballhausen
242	Announcement	Bernard Pullman

Volume 46, Number 4 / December 1977

243-250	A possible construction of chemical reaction networks	István Nemes, Tamás Vidóczy and Dezsö Gál
251-258	Quantum mechanical studies of environmental effects on biomolecules	Yoshimara Orita and Alberte Pullman
259-275	Application of self-consistent HMO theory to heteroconjugated molecules	Toshiaki Kakitani and Hiroko Kakitani
277-290	Exchange polarization effects in the interaction of closed-shell systems	Grzegorz Chałasiński and Bogumił Jeziorski
291-305	Molecular integrals in the approximate calculation of electronic structure	David B. Cook
307-311	Theoretical approach of the conformations of benzylidene aniline using the PCILO method	Patrice Jacques and Jean Faure
313-323	Molecular orbital calculations on transition metal complexes	Denis W. Clack and Keith D. Warren
325-329	On the “level-shifting” method for converging hartree-fock wave functions	Prem Kishore Mehrotra
331-336	An optimum minimal basis of exponential atomic orbitals	D. B. Cook

Volume 47, Number 1 / March 1978

1-16	An examination of UHF methods for atoms in the first three rows	J. R. Macdonald and R. M. Golding
17-26	Effect of the crystalline environment upon the rotational conformation about the N-C and C-C′ bonds (Φ andΨ) in amides and peptides	J. Caillet, P. Claverie and B. Pullman
27-38	Molecular-orbital realizations of the bent-bond model: Spiranic derivatives of cyclobutanone	Amatzya Y. Meyer and Reuven Pasternak
39-50	Ab initio studies on several species of the formula X₃YO and X₃YOH	John F. Olsen and James M. Howell
51-58	The analysis of electron pair distribution functions in molecules	Ian L. Cooper and Christopher N. M. Pounder
59-66	Quantum-mechanical exploration of the properties of the sugar rings	Hélène Berthod and Alberte Pullman
67-79	On the investigation of pseudoscalar molecular properties and polynomial approximations according to Ruch and Schönhofer	Dirk Meinköhn
81-83	Book reviews	J. J. Fernández-Alonso and H. -H. Schmidtke
85	Advertisement

Volume 47, Number 2 / June 1978

i	Editorial
85-96	Numerical integration of overlap and ligand contributions to the electric field gradient	Reiner Reschke and Alfred Trautwein
97-109	Quantum chemical studies on electrophilic addition	Alan C. Hopkinson, Min H. Lien, Imre G. Csizmadia and Keith Yates
111-131	A MO-theoretical study of the hydrogen bond in (HCOOH)₂, (HCONH₂)₂ and (B(OH)₃)₂	Shinichi Yamabe, Kazuo Kitaura and Kichisuke Nishimoto
133-145	On a possible catalytic effect of water on some nucleophilic substitution reactions in “Inert” solvents	Giuliano Alagona, Eolo Scrocco and Jacopo Tomasi
147-156	On the application of a classical perturbation theory to the theory of coupled fields	Hermann Hartmann and Kyu -Myung Chung
157-169	Some remarks on the SCRF theory of solvent effects and the calculation of proton potentials	O. Tapia
171-174	Environmental effects on second order perturbation energy	O. Tapia, E. Poulain and F. Sussman

Volume 47, Number 3 / September 1978

i	Editorial
175-192	An SCFab initio investigation of the “through-water” interaction of the phosphate anion with the Na⁺ cation	Alberte Pullman, Bernard Pullman and Hélène Berthod
193-203	VB calculations with orthogonal basis functions	Martin Klessinger and Wolfgang Schmidt
205-216	Molecular electric polarizabilities	Andrzej J. Sadlej
217-222	Bounds for reactivity indices	Ivan Gutman
223-231	Ab initio studies of the protonation of CO, N₂ and NO⁺: Calculation of the minimum energy reaction paths	Neena L. Summers and James Tyrrell
233-248	SCF-CI studies on the electronic ground state of water: Potential energy hypersurface and spectroscopic constants	Paul Hennig, Wolfgang P. Kraemer, Geerd H. F. Diercksen and Gernot Strey
249-257	A Floating Gaussian Orbital calculation on argon hydrochloride (Ar · HCl)	Peter H. Blustin
259	Book reviews	K. Jug and W. A. Bingel
261	Announcement

Volume 47, Number 4 / December 1978

i	Editorial
263-273	Influence of polarization functions on molecular electrostatic potentials	Otilia Mó and Manuel Yáñez
275-282	An investigation of the reliability of the Galerkin-Petrov method	Karol Jankowski, Janina Muszyńska and Andrzej Rutkowski
283-296	Application of a screened INDO model (INDO/S) to spectroscopic properties of TCNQ and its anions	Karsten Krogh-Jespersen and Mark A. Ratner
297-304	Multiplicity of the ground state of large alternant organic molecules with conjugated bonds	Alexandr A. Ovchinnikov
305-314	Role of coupling operators on open shell RHF equations	Federico Moscardó and José Ignacio Fernández-Alonso
315-328	INDO Calculations with inclusion of an effective solvent field. Application to benzosemiquinones	Jens Spanget-Larsen
329-343	Calculation of hfs coupling constants by the roothaan “Plus” configuration interaction method within the INDO approximation	Vera Bellagamba, Roberta Ercoli, Aldo Gamba and Gabriele Morosi
345-347	Study of anion binding to protonated nucleic acid bases using electrostatic molecular potentials	Amiram Goldblum and Bernard Pullman
349	Book review	H. Preuss

Volume 48, Number 1 / March 1978

1-15	Simple ab initio calculations using a floating basis	Peter H. Blustin
17-27	A statistical thermodynamic supermolecule-continuum study of ion hydration: Cell and shell methods	Gary W. Schnuelle, S. Swaminathan and David L. Beveridge
29-36	Hydration scheme of uracil and cytosine	Alberte Pullman and David Perahia
37-45	All-electron SCF LCAO MO calculations on various conformations of cis- and trans-stilbene	Andreas Wolf, Hans-Herbert Schmidtke and Jan V. Knop
47-57	SCF MO CI perturbation calculations of inner shell and valence shell vertical ionization potentials	Hans-Lothar Hase, Günther Lauer, Karl-Wilhelm Schulte and Armin Schweig
59-74	A critical study of basis set effects and the use of approximate natural orbitals in SCF-CI calculations of molecular geometries and heats of reaction	Gunnar Karlström, Bo Jönsson, Björn O. Roos and Per E. M. Siegbahn
75-86	On the theory of solvent effects	R. Constanciel and O. Tapia

Volume 48, Number 2 / May 1978

87-101	The Jahn-Teller effect in icosahedral molecules and complexes	V. P. Khlopin, V. Z. Polinger and I. B. Bersuker
87-101	The Jahn-Teller effect in icosahedral molecules and complexes	V. P. Khlopin, V. Z. Polinger and I. B. Bersuker
103-118	Ab initio Hartree-Fock instabilities in closed-shell molecular systems	Gilberte Chambaud, Bernard Levy and Philippe Millie
103-118	Ab initio Hartree-Fock instabilities in closed-shell molecular systems	Gilberte Chambaud, Bernard Levy and Philippe Millie
119-125	An investigation of the reliability of the Galerkin-Petrov method	Karol Jankowski, Danuta Rutkowska and Andrzej Rutkowski
119-125	An investigation of the reliability of the Galerkin-Petrov method
127-141	Fourier representation method for electronic structures of linear polymers	Joseph Delhalle and Frank E. Harris
127-141	Fourier representation method for electronic structures of linear polymers
143-153	A quantum-mechanical study of the interaction of glyoxal with guanine	Daniel Demoulin, Anne-Marie Armbruster and Bernard Pullman
143-153	A quantum-mechanical study of the interaction of glyoxal with guanine	Daniel Demoulin, Anne-Marie Armbruster and Bernard Pullman
155-163	An empirical relation between oscillator strengths calculated from the dipole length and dipole velocity formalisms in the optical absorption of conjugated molecules	Toshiaki Kakitani and Hiroko Kakitani
155-163	An empirical relation between oscillator strengths calculated from the dipole length and dipole velocity formalisms in the optical absorption of conjugated molecules	Toshiaki Kakitani and Hiroko Kakitani
165-174	A new interpretation of Hund's first rule	Irene Shim and Jens Peder Dahl
165-174	A new interpretation of Hund's first rule	Irene Shim and Jens Peder Dahl

Volume 48, Number 3 / September 1978

175-183	Distribution of odd electrons in ground-state molecules	Kazuo Takatsuka, Takayuki Fueno and Kizashi Yamaguchi
185-206	Extended Hartree-Fock (EHF) theory in chemical reactions	K. Yamaguchi, Y. Yoshioka, T. Takatsuka and T. Fueno
207-214	The enumeration of electron-rich and electron-poor polyhedral clusters	R. Bruce King and Dennis H. Rouvray
215-221	Vertical proton affinities of CH₂O and CH₂OH⁺ in their ground singlet, excited triplet and ionized doublet states	Otto P. Strausz, Cornelia Kozmutza, Ede Kapuy, Michael A. Robb and Giannoula Theodorakopoulos, et al.
223-239	Violation of Hund's rule by spin polarization in molecules	H. Kollmar and V. Staemmler
241-249	An investigation of Hartree-Fock calculations on some d⁸ and d¹⁰ transition metal nitrosyls	J. Robert Jensen and Richard F. Fenske
251-256	An iterative process to calculate the SCF open shell orbitals	Renato Colle, Raffaele Montagnani, Pierluigi Riani and Oriano Salvetti
257-261	Molecular orbitals for excited states of atoms and molecules	Renato Colle, Raffaele Montagnani, Pierluigi Riani and Oriano Salvetti
263-266	The molecular electrostatic potentials of the complementary base pairs of DNA	David Perahia and Alberte Pullman
267	Book review	Peter Pulay

Volume 48, Number 4 / June 1978

269-277	Electrostatic molecular potentials in hydrogen-bonded systems	Alberte Pullman and Hélène Berthod
269-277	Electrostatic molecular potentials in hydrogen-bonded systems	Alberte Pullman and Hélène Berthod
279-286	On the calculation of the acyclic polynomial	Ivan Gutman and Haruo Hosoya
279-286	On the calculation of the acyclic polynomial	Ivan Gutman and Haruo Hosoya
287-299	Finding all possiblea priori mechanisms for a given type of overall reaction	Oktay Sinanoğlu and Lih-Syng Lee
287-299	Finding all possiblea priori mechanisms for a given type of overall reaction
301-321	Tempered orbital energies in SCF MO calculations and their relation to the ordinate in Mulliken-Walsh correlation diagrams and extended Hückel orbital energies	Prem K. Mehrotra and Roald Hoffmann
301-321	Tempered orbital energies in SCF MO calculations and their relation to the ordinate in Mulliken-Walsh correlation diagrams and extended Hückel orbital energies	Prem K. Mehrotra and Roald Hoffmann
323-329	Magnetic susceptibility of the BH molecule	Michał Jaszuński
323-329	Magnetic susceptibility of the BH molecule	Michał Jaszuński
331-335	Local orbital study of bonding in small rings: Cyclopropane, thiirane, oxirane, and aziridine	Erach R. Talaty and Gary Simons
331-335	Local orbital study of bonding in small rings: Cyclopropane, thiirane, oxirane, and aziridine	Erach R. Talaty and Gary Simons
337-347	Ab initio calculations on NO₂ and NO₂⁻: Optimization of diffuse Gaussian exponents	Paul A. Benioff
337-347	Ab initio calculations on NO₂ and NO	Paul A. Benioff
349-356	Interpretation of soft X-ray emission spectra in terms of relativistic electric dipole transition probabilities
349-356	Interpretation of soft X-ray emission spectra in terms of relativistic electric dipole transition probabilities	Peter Weinberger and Franz Rosicky
357-359	The most stable CNDO/2 water dimer	Walter Thiel
357-359	The most stable CNDO/2 water dimer	Walter Thiel
361-365	Symmetry coordinates and group orbitals from basis functions	James L. Bills and Richard L. Snow
361-365	Symmetry coordinates and group orbitals from basis functions	James L. Bills and Richard L. Snow
367	On the application of a classical perturbation theory to the theory of coupled fields	Hermann Hartmann and Kyu-Myung Chung
367	On the application of a classical perturbation theory to the theory of coupled fields	Hermann Hartmann and Kyu-Myung Chung

Volume 49, Number 1 / March 1978

1-11	Simple electrostatic models for vibrating unsymmetrical triatomic molecules and triatomic ions	José Luis Gázquez, N. K. Ray and Robert G. Parr
13-23	Alternative paths in the ring opening of oxadiaziridine: The diimide N-oxide versus the oxodiimide rearrangement	Renzo Cimiraglia, Maurizio Persico and Jacopo Tomasi
25-35	A molecular orbital approach to the fragmentation of the acetaldehyde cation radical	Koichi Yamashita, Shigeki Kato, Tokio Yamabe and Kenichi Fukui
37-44	Calculation of some electronic excited states of formaldehyde	Renato Colle, Raffaele Montagnani, Pierluigi Riani and Oriano Salvetti
45-53	Atomic charges in the multiple scattering molecular orbital method	Sven Larsson
55-65	Ab initio calculation of the band structure of some boron-nitrogen polymers	D. R. Armstrong, J. Jamieson and P. G. Perkins
67-76	A steepest-descent method for the calculation of localized orbitals and pseudoorbitals	Hermann Stoll, Gerhard Wagenblast and Heinzwerner Preuss
77-92	Molecular orbital calculations based on linear combinations of fragment orbitals	Martin Klessinger

Volume 49, Number 2 / September 1978

93-100	Zur Theorie der Chiralitätsfunktionen	Hildegard Keller, Elisabeth Langer, Harald Lehner and Gerhard Derflinger
93-100	Zur Theorie der Chiralitätsfunktionen
101-105	Zur Theorie der Chiralitätsfunktionen	Gerhard Derflinger and Hildegard Keller
101-105	Zur Theorie der Chiralitätsfunktionen
107-112	Über die Fehleinschätzung der Theorie	Ernst Ruch
107-112	Über die Fehleinschätzung der Theorie
113-114	Bemerkungen des Herausgebers zu den Abhandlungen von	H. Keller, E. Langer, H. Lehner, G. Derflinger and E. Ruch
113-114	Bemerkungen des Herausgebers zu den Abhandlungen von	H. Keller, E. Langer, H. Lehner, G. Derflinger and E. Ruch
115-122	Eine Variante des CNDO-Verfahrens unter Einbeziehung vond-Funktionen	Peter Scharfenberg
115-122	Eine Variante des CNDO-Verfahrens unter Einbeziehung vond-Funktionen
123-130	Potential energy surfaces for BeH₂ and BH₂	Vladimir I. Osherov and Leonid V. Polujanov
123-130	Potential energy surfaces for BeH₂ and BH₂	Vladimir I. Osherov and Leonid V. Polujanov
131-142	On a formal treatment of the Rayleigh-Schrödinger perturbation theory	Dietrich Haase
131-142	On a formal treatment of the Rayleigh-Schrödinger perturbation theory	Dietrich Haase
143-149	On the calculation of correlation energies in the spin-density functional formalism	Hermann Stoll, Chrysso M. E. Pavlidou and Heinzwerner Preuß
143-149	On the calculation of correlation energies in the spin-density functional formalism	Hermann Stoll, Chrysso M. E. Pavlidou and Heinzwerner Preuß
151-160	Screened potential in π-electron systems and its application to the estimation of excitation energies	Kenji Yamaguchi
151-160	Screened potential in π-electron systems and its application to the estimation of excitation energies	Kenji Yamaguchi
161-181	Anab initio theoretical study of the binding of Zn^II with biologically significant ligands: CO₂, H₂O, OH⁻, imidazole, and imidazolate	Daniel Demoulin and Alberte Pullman
161-181	An
183-184	Book review	A. Neckel
183-184	Book review	A. Neckel
185	The 3rd International Congress of Quantum Chemistry
185	The 3rd International Congress of Quantum Chemistry

Volume 49, Number 3 / September 1978

187-198	Symmetry adaption	Gerhard Fieck
199-210	Symmetry adaption	Gerhard Fieck
211-222	Symmetry adaption	Gerhard Fieck
223-239	On the evaluation of CI matrix elements for a canonically ordered basis	Paul J. A. Ruttink
241-248	Molecular orbitals studies on two limiting structures of conjugated vinyl cation, C₄H₄F⁺	Toingming A. Go, Keith Yates and Imre G. Csizmadia
249-257	Reaction pathways for various ketene dimers	Karl Jug, C. P. D. Dwivedi and James S. Chickos
259-275	The excited states of bipyridyl and phenanthroline complexes of Fe(III), Ru(II) and Ru(III): A molecular orbital study	Bryan Mayoh and Peter Day
277-281	The instability of the planar structure of carbanion ⊖:CH₂-CN	Paul G. Mezey, Michael A. Robb, Keith Yates and Imre G. Csizmadia

Volume 49, Number 4 / December 1978

283-294	On the use of pseudopotentials in molecular calculations	Nohad Gresh and Alberte Pullman
295-307	Orbit-orbit interaction between iron(III) kramers doublet and porphyrin π-orbitals studied by magnetic circular dichroism of low-spin ferriheme compounds	Alexander P. Mineyev and Yurii A. Sharonov
309-320	An energy decomposition scheme applicable to strongly interacting systems	Shigeru Nagase, Takayuki Fueno, Shinichi Yamabe and Kazuo Kitaura
321-347	Differential geometry of chemically reacting systems	Akitomo Tachibana and Kenichi Fukui
349-359	Iterative extended Hückel studies of some pyridine-Fe(II)-porphin complexes	Laura Eisenstein, Donald R. Franceschetti and Kwok L. Yip
361	Book review	W. Ulmer

Volume 50, Number 1 / March 1978

1-10	Comparative studies on a maximum bond order principle	Karl Jug and Bernd-M. Bussian
11-19	A modified PCILO method	Roman Boča and Peter Pelikán
21-30	On the definition of the atomic charge in a molecule	Rudolf Polák
31-38	Basis set dependence of localized orbitals	Ede Kapuy, Cornelia Kozmutza, Raymond Daudel and Michael E. Stephens
39-48	Application of SCF perturbation theory to the study of tetrahedrally bonded valence crystals	Masao Hashimoto and David P. Santry
49-65	ab initio calculations on model chains	A. Karpfen
67-73	On the relative acidity and basicity of the amino groups of the nucleic acid bases	Richard Lavery, Alberte Pullman and Bernard Pullman
75-79	A quantum-mechanical study of the interaction of methylglyoxal with guanine	Daniel Demoulin, Anne-Marie Armbruster and Bernard Pullman
81-85	An analysis of the partition of the molecular space in the SCF-MS-Xα method: Calculations of the valence ionization potentials of SiH₃F and SiH₂F₂	Giancarlo Alti, Piero Decleva and Antonio Sgamellotti
87-91	Valence-bond studies of AH₂ molecules	Ian J. Doonan and Robert G. A. R. Maclagan
93	Book review	A. T. Amos

Volume 50, Number 2 / June 1978

95-116	Crystal field calculation of g values and zero-field splitting for high spin ferric complexes of rhombic character	Amy S. Rispin, Mitsuo Sato and Hideo Kon
117-134	The effect of substitution on the properties of a chemical group	Caterina Ghio, Eolo Scrocco and Jacopo Tomasi
135-144	On the use of localized orbitals and restricted alternant orbitals in chemical systems	Daniel Peeters and Georges Leroy
145-158	Orbital interactions in anti- and syn- tricyclooctadienes and their homoderivatives	Jens Spanget-Larsen, Rolf Gleiter, Leo A. Paquette, Michael J. Carmody and Charles R. Degenhardt
159-167	Non-empirical pseudopotentials (PSIBMOL algorithm) for molecular calculations: The Rh₂Cl₂(CO)₄ complex	Alain Serafini, René Poilblanc, Jean-François Labarre and Jean-Claude Barthelat
169-179	Conformational analysis of dimethylphosphate with quantum-mechanical and classical methods	Giovanni Lipari and Camillo Tosi
181-184	Calculation of vertical ionization potentials of ketene by perturbation corrections to Koopmans' theorem	D. P. Chong

Volume 50, Number 3 / September 1978

185-191	Gauss' theorem approach to delta function terms in solid spherical harmonic expansions	Hans P. W. Gottlieb
193-209	Systematicab initio calculations on one- and three-dimensional polyethylene	David R. Armstrong, John Jamieson and Peter G. Perkins
211-221	Calculation of nuclear spin-spin coupling constants by SCF perturbation theory with MINDO/3 approximation	Prabhat K. K. Pandey and P. Chandra
223-234	A simple electrostatic model of solvation for large molecules within the SCF MO theory	Maria Berndt and Józef S. Kwiatkowski
235-262	Partitioning scheme for theab initio SCF energy	Herbert Kollmar
263-280	The ellipsoidal Gaussian basis in molecular orbital theory	Drora Cohen and Harold Basch
281	Book review	V. Staemmler
283	An iterative process to calculate the SCF open shell orbitals	Renato Colle, Raffaele Montagnani, Pierluigi Riani and Oriano Salvetti
285	Calculation of optimum geometries and force fields by the CNDO/force method	Meenakshisundaram Kanakavel, Jayaraman Chandrasekhar, Sankaran Subramanian and Surjit Singh
287	Communication	Bernard Pullman

Volume 50, Number 4 / December 1979

287-297	Topological studies on heteroconjugated molecules	Ivan Gutman
299-312	An efficient ab initio gradient program	Péter Pulay
313-316	HAM/3: An algorithm or a theory?	Steef Bruijn
317-325	Hydration scheme of the purine and pyrimidine bases and base-pairs of the nucleic acids	Bernard Pullman, Stanislav Miertus and David Perahia
327-342	SCF perturbation theory for unimolecular reactions	Vinzenz Bachler, Gottfried Olbrich, Oskar E. Polansky and Yuh-Kang Pan
343-349	Conformational origin of peak structure arising in the XPS Spectrum of an isotactic polypropylene	Joseph Delhalle, Roch Montigny, Christian Demanet and Jean Marie André
351-354	The molecular electrostatic potential of the B-DNA helix	David Perahia and Alberte Pullman
355-357	The rotatory strengths of the electron-transfer transitions of the Tris-(1,10-phenanthroline)ruthenium(II) ion	Milan Král
359-361	On the sites and mechanisms of alkylation in the nucleic acids	Alberte Pullman and Anne-Marie Armbruster
363	Book review	A. T. Amos
365	Erratum	Björn Roos and Per Siegbahn

Volume 51, Number 1 / February 1979

i-ii	Editorial	Hermann Hartmann
i-ii	Editorial	Hermann Hartmann
1-9	Finding the possible mechanisms for a given type of overall reaction
11-35	A theoretical
37-54	A generalized wreath product method for the enumeration of stereo and position isomers of polysubstituted organic compounds	K. Balasubramanian
55-64	Study of the semiempirical HAM/3 MO method	Delano P. Chong
65-78	Structure and solvation of nitrobenzene and 1,4-dinitrobenzene radical anions	Jens Spanget-Larsen
79-83	Ab initio SCF MO study of hydrogen bonds between H₂S and H₂O molecules	Guillermo del Conde P. and Octavio A. Novaro

Volume 51, Number 2 / June 1979

85-95	The effect of ring opening on the MOs of a cyclic polymer	David A. Morton-Blake
97-106	Magnetic susceptibilities of acetylene and ethylene using frost-model wavefunctions withp-type Gaussians	Jonathan A. Yoffe
107-119	Electric polarizabilities, magnetic susceptibilities and dispersion coefficients for hydrocarbons	Jonathan A. Yoffe
121-135	Electric polarizabilities, magnetic susceptibilities and dispersion coefficients for hydrocarbons	Jonathan A. Yoffe
137-144	Bond and inner shell interaction coefficients for hydrocarbons	Jonathan A. Yoffe
145-162	Calculation of transition metal compounds using an extension of the CNDO formalism	Hans-Joachim Freund and Georg Hohlneicher
163-172	The electronic structures of polymeric beryllium hydride and polymeric boron hydride	David R. Armstrong, John Jamieson and Peter G. Perkins
173-174	RHF CI INDO Spin density calculation	J. Tiňo and V. Klimo

Volume 51, Number 3 / September 1979

175-188	Coupling constants in the direct configuration interaction method	Włodzisław Duch and Jacek Karwowski
189-206	Intrinsic dynamism in chemically reacting systems	Akitomo Tachibana and Kenichi Fukui
207-217	Ab initio Calculations of the potential energy surface of the reaction of singlet methylene with the hydrogen molecule	Herbert Kollmar and Volker Staemmler
219-240	Possible improvements of the interaction energy calculated using minimal basis sets	Włodzimierz Kołos
241-246	Atoms-in-molecules theory: Non-Hermitian formulation	Frank O. Ellison
247-254	Cation binding to biomolecules	Alberte Pullman, Thomas Ebbesen and Mohammed Rholam
255-258	Book reviews	W. A. Bingel, B. Pullman, W. H. E. Schwarz and Armin Schweig
259-260	Erratum	Edgar Soulié and Gordon Goodman

Volume 51, Number 4 / December 1979

261-273	Equilibrium structure and harmonic force field of the known PH₃ and the unknown PH₅	Werner Kutzelnigg, Holger Wallmeier and Jan Wasilewski
275-296	Intrinsic field theory of chemical reactions	Akitomo Tachibana and Kenichi Fukui
297-309	Intensity distribution in the vibronic side bands of the Γ₇(²T_2g) → Γ₈(⁴A_2g) origin of ReX₆^2- doped K₂PtCl₆-type crystals	Hans Kupka, Rainer Wernicke, Walther Enßlin and Hans -Herbert Schmidtke
311-322	Uniform approximate Franck-Condon matrix elements for bound-continuum vibrational transitions	Heinz Krüger
323-329	Non-empirical SCF MO studies on the protonation of biopolymer constituents	Paul G. Mezey, Jänos J. Ladik and Sándor Suhai
331-338	Continuity of bond order	Karl Jug
339-348	A simulation of the exchange potential in unrestricted and restricted Hartree-Fock calculations studied on atoms	Erich Wimmer
349-357	The molecular electrostatic potential of the B-DNA helix	David Perahia, Alberte Pullman and Bernard Pullman
359-362	Molecular constants for the ¹Σ⁺ ground state of the ArH⁺ ion	Pavel Rosmus

Volume 52, Number 1 / March 1979

1-17	Extended Hückel theory: A new population analysis and its application to forecast chemical bond lengths	C. R. Guerillot, Roland Lissillour and A. Beuze
19-26	A comparison between ethylene dimerization and Diels-Alder reaction	Karl Jug and Hans -Walter Krüger
27-35	Application of theU(3) symmetric matrices algebra to molecular problems	Carlos G. Bollini, Juan J. Giambiagi, Mario Giambiagi and Myriam S. Giambiagi
37-43	Conformational preferences in methylsilane and disilane. A quantitative non-empirical analysis of the importance of the hyperconjugative interactions	Fernando Bernardi, Andrea Bottoni and Glauco Tonachini
45-53	Solvent effect on intensities off-ftransitions in lanthanide(III) complexes	Wieslaw Strek
55-66	Possible artifacts occurring in the calculation of intermolecular energies from delocalized pictures	J. P. Malrieu and F. Spiegelmann
67-73	A theoretical study of the interaction of ammonium and guanidinium ions with the phosphodiester linkage	Nohad Gresh and Bernard Pullman
75-88	Ab initio study of hydrazoic acid	Jacques Lievin, Jacques Breulet and Georges Verhaegen
89-91	Hypervirial theorems and symmetry	Saul T. Epstein

Volume 52, Number 2 / June 1979

93-101	Many-orbital cluster expansion for the exchange-repulsion energy in the interaction of closed-shell systems	Marek Bulski, Grzegorz Chałasiński and Bogumił Jeziorski
103-111	The CNDO approximation in the Green's function method for VIP calculation	Christoph -Maria Liegener and Udo Scherz
113-127	The properties of the metal complex hydrides	Rosanna Bonaccorsi, Eolo Scrocco and Jacopo Tomasi
129-145	A non-empirical molecular orbital study on the relative stabilities of adenine and guanine tautomers	Paul G. Mezey and Janos J. Ladik
147-154	Electric polarizabilities using point charge models	Jonathan A. Yoffe
155-161	Intermolecular interaction coefficients using point charge models	Jonathan A. Yoffe
162	Announcement

Volume 52, Number 3 / September 1979

163-170	Natural spin orbital analysis of diatomic molecular wave functions in terms of generalized diatomic orbitals	Klaus Helfrich
171-179	The electronic spectra of the alkyl, fluorine and chlorine substituted derivatives of silane	R. Roberge, C. Sandorfy and O. P. Strausz
181-187	Sternheimer antishielding factors of F⁻, Cl⁻, Br⁻ and I⁻	Kalidas Sen and Alarich Weiss
189-208	Symmetrie und analytische Struktur der Additionstheoreme räumlicher Funktionen und der Mehrzentren-Molekülintegrale über beliebige Atomfunktionen	E. Otto Steinborn and Eckhard Filter
209-218	Extended Hückel calculations on the chemisorption of acetylene on tungsten	A. Gavezzotti, E. Ortoleva and M. Simonetta
219-229	Ab initio studies of the low-lying π-states of borazine	Krishnaswamy Vasudevan and Friedrich Grein
231-251	Systematic approach to extended even-tempered orbital bases for atomic and molecular calculations	David F. Feller and Klaus Ruedenberg
253-256	Chemical bonding from superposition of one-center charge densities	Ralph G. Pearson

Volume 52, Number 4 / December 1979

257-265	A theoretical study on the photodissociation of C₃O₂	Yoshihiro Osamura, Kichisuke Nishimoto, Shinichi Yamabe and Tsutomu Minato
267-276	Application of symmetry coupling coefficients in the evaluation of the electronic spectra of d⁷ ions	R. M. Golding, S. V. J. Lakshman and J. Lakshmana Rao
277-301	Molecular model potentials: Combination of atomic boxes	László v. Szentpály
303-310	NDDO MO calculations	Jayaraman Chandrasekhar, Prem K. Mehrotra, Sankaran Subramanian and Periyakaruppan T. Manoharan
311-318	An ab initio investigation of the collective phenomena accompanying the core ionization in the radical NO	Anatoly V. Kondratenko, Lev N. Mazalov and Boris A. Kornev
319-328	Geometry optimizations with explicit inclusion of electron correlation	Günther Lauer, Karl -Wilhelm Schulte, Armin Schweig and Walter Thiel
329-340	Configuration interaction methods for improving unrestricted Hartree-Fock spin densities	A. Terry Amos, Donald R. Beck and Ian L. Cooper
341-344	On the bond order of C₂ and N₂	Karl Jug and Bernd -M. Bussian

Volume 53, Number 1 / March 1979

1-7	Clusters of hydrogen molecules: Ab initio SCF calculations corrected semiempirically for correlation energies	Pavel Hobza, Rudolf Zahradník and Petr Čársky
9-19	Theoretical studies on the conformation of saccharides	Tibor Kožár and Igor Tvaroška
21-54	An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chlorides	Allan D. Bacon and Michael C. Zerner
55-63	Approximate calculation of the correlation energy for the closed and open shells	Renato Colle and Oriano Salvetti
65-74	Ab initio Studies on polymers	Alfred Karpfen and Jordan Petkov
75-93	Location of saddle points and minimum energy paths by a constrained simplex optimization procedure	Klaus Müller and Leo D. Brown
95-99	Intensity distribution in the vibronic Γ₇(²T_2g)→Γ₈(⁴A_2g) transition of ReBr₆²⁻ in Hexahalogenostannate host crystals	Rainer Wernicke and Hans Kupka

Volume 53, Number 2 / June 1979

101-119	An ab initio study of the keto-enol tautomerism	Wolf Eckart Noack
121-128	Application of second-order SCF perturbation theory to the calculation of mixed-frequency hyperpolarizabilities from time-dependent Hartree-Fock theory	David P. Santry and Thomas E. Raidy
129-146	Enumeration of internal rotation reactions and their reaction graphs	K. Balasubramanian
147-157	Transferability of some properties of localized molecular orbitals	Ede Kapuy, Cornelia Kozmutza, Raymond Daudel and Michael E. Stephens
159-163	An exactly solvable model for the Fermi contact interaction	S. M. Blinder
165-173	Evaluation of fourier transform of two-center charge distribution for arbitrary slater-type orbitals	Carla Guidotti, Giovanni P. Arrighini and Francis Marinelli
175-181	The molecular electrostatic potential of the B-DNA helix	Richard Lavery and Bernard Pullman
183-192	A study on universal Gaussian basis sets for first-row atoms	Paul G. Mezey
193-196	Atom-surface elastic scattering in the presence of laser radiation	Hai Woong Lee and Thomas F. George
197-201	Note on the ab initio PUHF treatment of open-shell systems	John C. Schug

Volume 53, Number 3 / September 1979

203-214	Collisionally damped ion motion in ICR spectrometry	Hermann Hartmann, Kyu-Myung Chung, Dieter Schuch and Jürgen Radtke
215-220	An approximate expression of the electrostatic molecular potential for benzenic compounds	Alessandro Agresti, Rosanna Bonaccorsi and Jacopo Tomasi
221-251	Two-photon spectroscopy of dipole-forbidden transitions	Bernhard Dick and Georg Hohlneicher
253-268	Variable metric optimization of molecular geometry in electronically excited states	Jaroslav Leška, Pavol Zahradník and Darina Ondrejičková
269-278	On the fragmentation modes in PMO analyses	Fernando Bernardi, Andrea Bottoni and Nicolaos D. Epiotis
279-292	Invariance criteria and symmetry conservation rules for geometry optimizations	Peter Scharfenberg
293-296	NDDO MO Calculations	Jeyaraman Chandrasekhar, Prem Kishore Mehrotra, Sankaran Subramanian and Periakaruppan T. Manoharan

Volume 53, Number 4 / December 1979

297-308	The nonsinglet instabilities of the hartree-fock solutions for nonalternant hydrocarbons	Azumao Toyota and Takeshi Nakajima
309-317	Additivity model calculations of UHF spin densities and charge densities in methyl-substituted radical cations	Krishan K. Sharma and Russell J. Boyd
319-326	Eigenvalues of graphs with threefold symmetry	Susan S. D'Amato
327-335	Calculation of harmonic force constants, vibrational frequencies and integrated intensities of some organic molecules using the MINDO—Forces method	Abdul -Latif K. Al-Jiburi, Kisma H. Al-Niami and Muthana Shanshal
337-343	Structure and charge distribution of some alkynoyl cations	Otilia Mó and Manuel Yáñez
345-353	Application of the direct configuration interaction method to the ground state of O₂	Ian Ferguson and Nicholas C. Handy
355-375	Chemical graphs	Alexandru T. Balaban
377-381	Relative stability of the²A_1g and²E_g states of the C₂H₆⁺ ion	Federico Moscardó, Miguel Paniagua and Emilio San-Fabián
383	Book reviews	Karlheinz Schwarz
384	Book reviews	J. Troe

Volume 54, Number 1 / December 1979

1-14	Molecular orbital theory of the electronic structures of one-dimensional molecular crystals	Akira Imamura, Kazuyoshi Tanaka, Tokio Yamabe and Kenichi Fukui
1-14	Molecular orbital theory of the electronic structures of one-dimensional molecular crystals	Akira Imamura, Kazuyoshi Tanaka, Tokio Yamabe and Kenichi Fukui
1-14	Molecular orbital theory of the electronic structures of one-dimensional molecular crystals	Akira Imamura, Kazuyoshi Tanaka, Tokio Yamabe and Kenichi Fukui
15-21	On the use of UHF orbitals in ionization energy calculations	Stanislav Biskupič
15-21	On the use of UHF orbitals in ionization energy calculations	Stanislav Biskupič
15-21	On the use of UHF orbitals in ionization energy calculations	Stanislav Biskupič
23-34	The C₂H₃⁺ cation and its interaction with HF	Hans-Joachim Köhler and Hans Lischka
23-34	The C₂H₃⁺ cation and its interaction with HF	Hans-Joachim Köhler and Hans Lischka
23-34	The C₂H
35-51	Approximate relativistic Hartree-Fock equations and their solution within a minimum basis set of slater-type functions	Franz Rosicky and Franz Mark
35-51	Approximate relativistic Hartree-Fock equations and their solution within a minimum basis set of slater-type functions	Franz Rosicky and Franz Mark
53-58	Theoretical study of the ethane ionization spectra within the correlation hole model	Federico Moscardó, Miguel Paniagua and Emilio San-Fabián
53-58	Theoretical study of the ethane ionization spectra within the correlation hole model	Federico Moscardó, Miguel Paniagua and Emilio San-Fabián
59-72	Further investigations about the zwitterionic excited states of twisted conjugated molecules	Jean-Paul Malrieu and Georges Trinquier
59-72	Further investigations about the zwitterionic excited states of twisted conjugated molecules	Jean-Paul Malrieu and Georges Trinquier
73-82	Quantum mechanical studies of environmental effects on biomolecules	Yoshimasa Orita, Akio Ando, Hiroshi Abe, Shin-ichi Yamabe and Hélène Berthod, et al.
73-82	Quantum mechanical studies of environmental effects on biomolecules
83-91	On the contribution of higher-order excitations to correlation energies: The ground state of the water molecule	Stephen Wilson and David M. Silver
83-91	On the contribution of higher-order excitations to correlation energies: The ground state of the water molecule	Stephen Wilson and David M. Silver
93	Non-empirical interpretation of nitrogen 14 nuclear quadropole coupling constants	E. Kochanski, J. M. Lehn and B. Levy
93	Non-empirical interpretation of nitrogen 14 nuclear quadropole coupling constants	E. Kochanski, J. M. Lehn and B. Levy

Volume 54, Number 2 / January 1980

95-111	Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths	Paul G. Mezey
95-111	Reactive domains of energy hypersurfaces and the stability of minimum energy reaction paths	Paul G. Mezey
113-122	Electronic states of the NiCu molecule determined byab initio Hartree-Fock and configuration interaction methods	Irene Shim
113-122	Electronic states of the NiCu molecule determined by
123-130	The Virtual Charge Model of a polarizable medium as a basis for Hückel calculations with the ω-technique	Raymond Constanciel
123-130	The Virtual Charge Model of a polarizable medium as a basis for Hückel calculations with the ω-technique	Raymond Constanciel
131-144	A re-examination of the justification of neglect of differential overlap approximations in terms of a power series expansion inS	Graham S. Chandler and Frederik E. Grader
131-144	A re-examination of the justification of neglect of differential overlap approximations in terms of a power series expansion inS	Graham S. Chandler and Frederik E. Grader
145-156	Semiempirical studies of core-electron binding energy shifts	Zvonimir B. Maksić and Krešimir Rupnik
145-156	Semiempirical studies of core-electron binding energy shifts
157-164	Charge distributions on polyatomic ions, and their relationships with cohesive energies of ionic crystals	Marcus F. C. Ladd
157-164	Charge distributions on polyatomic ions, and their relationships with cohesive energies of ionic crystals	Marcus F. C. Ladd
165-168	Comment on the recent controversy over the theory of chirality functions	C. Alden Mead
169-170	A further study on the CNDO/2 structures of water dimer	Chen Zhixing
171-177	Franck-Condon matrix elements for bound-continuum vibrational transitions calculated by numerical integration and basis set expansion techniques	Joachim Römelt and Ralf Runau

Volume 54, Number 3 / September 1979

179-185	Anab initio investigation of the inner shell excited states of the molecule Cl₂	Anatoly V. Kondratenko, Lev N. Mazalov and Konstantin M. Neyman
187-203	Minimal basis sets in calculations of intermolecular interaction energies	Wlodzimierz Kołos
205-227	Ab initio study, including electron correlation, of the electronic structures, the dipole moments, the static polarizabilities and of the harmonic force fields of H₂CO, H₂CS and H₂SiO	Ralph Jaquet, Werner Kutzelnigg and Volker Staemmler
229-238	Non-empirical calculations and basis set effects on the inversion geometry of the aniline molecule	Andreas Wolf, Ursula Voets and Hans -Herbert Schmidtke
239-243	Ab initio Study of β-lactam antibiotics	Carlo Petrongolo and Graziella Ranghino
245-249	Degenerate eigenvalues of the Hückel matrix	Urs P. Wild
251-258	Non-empirical SCF MO studies on the protonation of biopolymer constituents	Paul G. Mezey, János J. Ladik and Michael Barry
259-260	Comment on semiemperical calculations of πelectron affinities	R. N. Compton, Y. Yoshioka and K. D. Jordan
261	Collisionally damped ion motion in ICR spectrometry	Hermann Hartmann, Kyu -Myung Chung, Dieter Schuch and Jürgen Radtke
262	Symposium announcement

Volume 54, Number 4 / December 1980

263-300	Quantum chemical methods and their applications to chemical reactions	Karl Jug
301-313	Coupled calculation of vibrational frequencies and intensities	Manfred Spiekermann, Daniel Bougeard, Hans -Joachim Oelichmann and Bernhard Schrader
315-321	A new weak-field coupling scheme for cubic complexes	Jayarama R. Perumareddi and John A. Collins
323-332	The multi-centre integrals of derivative, spherical GTOs	Gerhard Fieck
333-339	Some simplification in spin-free configuration interaction studies	Girish G. Sahasrabudhe, Kuru. V. Dinesha and Challa R. Sarma
340	Chemical bonding from superposition of one-center charge densities	Ralph G. Pearson

Volume 55, Number 1 / March 1980

1-14	Quantum chemical studies on electrophilic addition	Alan C. Hopkinson, Min H. Lien, Imre G. Csizmadia and Keith Yates
15-27	Gas-metal interactions	Eugene A. Andreev
29-41	Correlation energies in the spin-density functional formalism	Hermann Stoll, Elisabeth Golka and Heinzwerner Preuß
43-54	Testing the arbitrariness and limits of a pseudopotential technique through calculations on the series of diatoms HF, AlH, HCl, AlF, AlCl, F₂, Cl₂	Michel Pelissier and Philippe Durand
55-75	The structures of molecular topological spaces	Richard E. Merrifield and Howard E. Simmons

Volume 55, Number 2 / June 1980

77-86	Solvatons. II. Aqueous dissociation of hydrides in the MINDOS approximation	Gilles Klopman and Patricia Andreozzi
87-101	A CDOE/INDO LMO study of the nuclear spin-spin coupling constants between directly bonded C-H and C-C atoms	C. Alsenoy, H. P. Figeys and P. Geerlings
103-115	Optical rotatory strength calculation by evaluating the gradient matrix through the equation of motion	P. R. Surján and M. Kertész
117-126	Geometry optimization inab initio SCF calculations	Hanspeter Huber
127-132	Semiempirical versusab initio calculations of molecular properties	Zvonimir B. Maksić, Krešimir Kovačević and Andrea Moguš
133-151	Binding/antibinding analyses for diatomic interactions H₂⁺ system	Toshikatsu Koga, Tsutomu Nishijima and Mutsuo Morita
153-164	Singlet and triplet molecular interaction in excimers	E. Joy Padma Malar and Asish K. Chandra
165-172	On bridging the gap between extended Hückel and NDO Type LCAO-MO theories	Jens Spanget-Larsen
173-174	Book reviews	Adalbert Ding, A. Neckel and Bernard Pullman

Volume 55, Number 3 / September 1980

179-205	On the representation of atoms and molecules as self-interacting field with internal structure	Waldemar Ulmer
207-217	Influence of the long-range coulomb interaction upon the energy spectrum of infinite polyenes	Nikolay Tyutyulkov, Ivo Kanev, Obis Castañno, Oskar Polansky and Heinz Barentzen
219-224	Hydrocarbon long-range interaction coefficients from point charge model formulae	Jonathan A. Yoffe
225-231	On the simple energy relation between the RHF, UHF and closed-shell SCF methods	Hiroshi Kato, Koichi Yamashita and Kimihiko Hirao
233-241	A new method for approximate estimates of the dispersion interaction between two molecules	Gunnar Karlström
243-250	Hamiltonian for the orbitals of general multiconfigurational self consistent field wave functions	Yasuyuki Ishikawa and W. H. Eugen Schwarz
251-253	Constraints and the Hellmann-Feynman theorem	Saul T. Epstein
255-256	Book reviews	G. G. Hall and I. Gutman

Volume 55, Number 4 / December 1980

257-266	Non-additivity in water-ion-water interactions	Enrico Clementi, Hans Kistenmacher, Włodzimierz Kołos and Silvano Romano
267-281	Ab initio calculations of electrostatic potentials and deformation densities for a series of choline ester model systems	Helge Johansen, Sten Rettrup and Birthe Jensen
283-292	A configuration interaction study of the water molecule and interpretation of the walsh diagram	Ian Ferguson and Nicholas C. Pyper
293-299	The calculation of monocyclic molecular structures using MINDO/3	Peter Felker, David M. Hayes and Leslie A. Hull
301-305	Matrix elements of the Coulomb Green function between Slater orbitals	Anthony C. Tanner and Bruno Linder
307-318	On the quantum mechanical treatment of solvent effects	Bernard Theodoor Thole and Petrus Theodorus Duijnen
319-323	On the possibility of the role of phonon relaxation processes in shock induced chemical reactions in organic solids	Frank J. Owens
325-331	MNDO calculations on diazirines	David Burkholder, William E. Jones, Kenneth W. Ling, John S. Wasson and Michael T. H. Liu
333-336	The ligand-ligand and spin-orbit interactions in Fe(phen)₃⁺² and Ru(phen)₃⁺² ions	Milan Král

Volume 56, Number 1 / March 1980

1-43	Concerning the theory of chirality functions	Gerhard Derflinger and Hildegard Keller
45-60	Subduced selection rules for vibronic transitions ind³ octahedral complexes	Bryan R. Hollebone
61-73	The effect of substitution on the properties of a chemical group	Caterina Ghio, Eolo Scrocco and Jacopo Tomasi
75-87	The effect of substitution on the properties of a chemical group	Caterina Ghio, Eolo Scrocco and Jacopo Tomasi

Volume 56, Number 2 / June 1980

89-92	Failures of the topological resonance energy method	Ivan Gutman
93-112	The perturbation of a polymer molecular orbital	David Antony Morton-Blake
113-123	Binding/antibinding analyses for diatomic interactions. the HeH²= system	Toshikatsu Koga and Mutsuo Morita
125-131	Electrostatic potential for some non-spherical organic molecules: An oblate-spheroidal dipolar approximation	Claude Décoret, Bernard Tinland, Jean-Louis Royer and Monique Aubert-Frécon
133-148	Theoretical aspects of some physiological correlations	Waldemar Ulmer
149-155	Structures and thermodynamic stabilities of the C₂H₄O isomers: Acetaldehyde, vinyl alcohol and ethylene oxide	Willem J. Bouma, Leo Radom and William R. Rodwell
157-162	Thecis-trans energy difference in bi-1-cyclopro-pen-1-yl and related compounds	Ramón María Sosa, Oscar Nestor Ventura and Arno Liberias
163	Book review	V. Staemmler

Volume 56, Number 3 / September 1980

165-173	Transition functional schemes for molecular transition energies	Barry Tennant Pickup, David Warren Sabo and David Firsht
175-181	Molecular orbital study of the bridge bonding in an electron deficient molecule [(CH₃)₂ALH]₂	Michel Pelissier, Jean Paul Malrieu, Alain Serafini and Jean François Labarre
183-189	Variance minimization. A variational principle for accurate lower and upper bounds of the eigenvalues of a selfadjoint operator, bounded below	Heinz Kleindienst and Wolfgang Müller
191-198	The london approximation and the calculation of dispersion interactions as a sum of atom-atom terms	Jonathan A. Yoffe and Gerald M. Maggiora
199-210	Many-orbital cluster expansion for the exchange-repulsion nonadditivity in the interaction of rare gas atoms. The neon trimer	Marek Bulski and Grzegorz Chałasiński
211-230	Self consistent modified extended Hückel (SC-MEH) calculations on heavy metal systems. I. Platinum(II) tetragonal planar complexes with and without relativistic effects	T. P. Carsey and Edward A. Boudreaux
231-243	The doublet instabilities of the Hartree-Fock solutions for the cation and anion radicals of fulvalene systems	Azumao Toyota, Mutsuo Saito and Takeshi Nakajima
245-251	The influence of metal ions on neighbouring hydrogen bonds	Bernd M. Rode
253-255	Electron pairing and the structure of the periodic system: An even/odd separation	Leonello Paoloni
257-258	Book reviews	Péter Pulay

Volume 56, Number 4 / December 1980

259-267	Transferability of some properties of localized molecular orbitals	Ede Kapuy, Cornelia Kozmutza and Raymond Daudel
269-296	Chemical applications of group theory and topology	R. Bruce King
297-306	Electronic structure and electronic absorption spectra of molybdenum and tungsten oxotetrachlorides	Igor A. Topol, Nikolaj F. Stepanov and Vasilij M. Kovba
307-313	Remarks on the fermi contact interaction	Štěpán Pick
315-328	Many-Body Rayleigh-Schrödinger Perturbation calculations of the correlation energy of open shell molecules in the restricted Roothaan-Hartree-Fock formalism. Application to heats of reaction and energies of activation	Petr Čársky, Rudolf Zahradník, Ivan Hubač, Miroslav Urban and Vladimír
329	Book review	W. A. Bingel

Volume 57, Number 1 / March 1980

1-23	An improved LCAO SCF method for three-dimensional solids and its application to polyethylene, graphite, diamond, and boron nitride	Peter G. Perkins, Ashok K. Marwaha and James J. P. Stewart
25-41	A theoretical investigation of the preferred conformations of glutathione and its constituent amino acid residues	Patricia R. Laurence and Colin Thomson
43-51	The electronic structure of polymers by the FSGO (Floating Spherical Gaussian Orbital) method	David R. Armstrong, John Jamieson and Peter G. Perkins
53-61	Systematic sequences of even-tempered Gaussian primitives in electron correlation studies using many-body perturbation theory	Stephen Wilson
63-70	Molecular electrostatic potentials of hydrogen-bonded systems: The oligomers of formamide	Hélène Berthod, Alberte Pullman, Jim F. Hinten and Dennis Harpool
71-80	Molecular orbital treatments of hydrogen bonded systems. 2. Dimers of water and HCN	Steve Scheiner
81-94	Novel variational principles of chemical reaction	Akitomo Tachibana and Kenichi Fukui

Volume 57, Number 2 / June 1980

95-106	SINDO1. A semiempirical SCF MO method for molecular binding energy and geometry I. Approximations and parametrization	D. N. Nanda and Karl Jug
107-130	SINDO1 II. Application to ground states of molecules containing carbon, nitrogen and oxygen atoms	Karl Jug and D. N. Nanda
131-144	SINDO1 III. Application to ground states of molecules containing fluorine, boron, beryllium and lithium atoms	Karl Jug and D. N. Nanda
145-161	Approximate Franck-Condon factors from piecewise Langer-transformed vibrational wave functions	Heinz Krüger
163-168	Spin density distributions in radical anions of heterocyclic amine N-oxides	Krishan K. Sharma and Russell J. Boyd
169-178	On the use of local basis sets for localized molecular orbitals	Hermann Stoll, Gerhard Wagenblast and Heinzwerner Preuβ
179-180	Isoelectronic changes in total Hartree-Fock energy of atoms	K. D. Sen

Volume 57, Number 3 / September 1980

181-207	Calculation of transition metal compounds using an extension of the CNDO-formalism	Hans-Joachim Freund, Bernhard Dick and Georg Hohlneicher
209-218	On R(4) symmetries in atomic structure	Sten Rettrup and Colin D. H. Chisholm
219-231	Calculation of vertical excitation energies of closed-shell molecules in the CNDO and INDO approximations	Christoph-Maria Liegener
233-243	The electrostatic molecular potential of yeast tRNA^Phe. III. The molecular potential and the steric acessibility associated with the phosphate groups	Richard Lavery, Alberte Pullman and Bernard Pullman
245-253	The electrostatical molecular potential — A tool for the prediction of electrostatic molecular interaction properties	Gustav Peinel, Horst Frischleder and Frieder Birnstock
255-263	Theoretical studies of the structure and stability of protonated olefins in the gas phase and in solution	Hans-Joachim Rauscher, Dietmar Heidrich, Hans-Joachim Köhler and Dieter Michel
265	Book review	C. Sandorfy

Volume 57, Number 4 / December 1980

267-297	Lattice harmonics for graphite	C. P. Mallett
299-313	The direct configuration interaction method for general multireference expansions: Symmetric group approach	Włodzistaw Duch
315-321	A Green's function approach to the photoelectron spectrum of bis(π-allyl)nickel^[1]	Michael C. Böhm and Rolf Gleiter
323-327	The effect of screening the electrostatic potentials of reactive sites within B-DNA by metal cations	Didier Cauchy, Richard Lavery and Bernard Pullman
329-336	SCF-Perturbational analysis of thetrans lone pair effect in methylamine and methanol	Vinzenz Bachler and Gottfried Olbrich
337	Ab initio Study, Including Electron Correlation, of the Electronic Structures, the Dipole Moments, the Static Polarizabilities and of the Harmonic Fields of H₂CO, H₂CS and H₂SiO	Ralph Jaquet, Werner Kutzelnig and Volker Staemmler

Volume 58, Number 1 / March 1980

1-8	Approximate energy expression in the calculation of photoelectron transition energies	B. T. Pickup and D. W. Sabo
9-18	Experimentelle Prüfung von approximativen Chiralitätsfunktionen am Beispiel der optischen Aktivität von Phosphanen und Phosphinoxiden im Transparenzgebiet	Wolf Jürgen Richter
19-30	MO theoretical studies of electron pair decorrelation processes. I. Pair correlation energy and single bond dissociation	Herbert Kollmar
31-40	Universal systematic sequence of even-tempered Gaussian primitive functions in electronic correlation studies	Stephen Wilson
41-44	Eine Bemerkung zur Berechnung des Diamagnetismus in der X_α-Theorie	Hans-Georg Bartel
45-68	A graph theoretical approach to structure-property and structure-activity correlations	Charles L. Wilkins and Milan Randić
69-71	Orbital electronegativity and electron affinity of rare earth atoms using Xα-theory	Kali D. Sen, Peter C. Schmidt and Alarich Weiss
73-79	Analysis of critical points on the potential energy surface	Peter Scharfenberg

Volume 58, Number 2 / June 1981

81-96	Accuracy of energy extrapolation in multireference configuration interaction calculations	Charles F. Jackels and Isaiah Shavitt
97-109	Theoretical study of the solvation of nitrogen. Two different approaches	P. Demontis, R. Ercoli, E. S. Fois, A. Gamba and G. B. Suffritti
111-119	Ab initio Hartree-Fock calculations of molecular X-ray intensities. Validity of one-center approximations	Hans Ågren and Joseph Nordgren
121-124	A comparison of the results of PCILO andab initio SCF calculations for the molecules glycine, cysteine and N-acetyl-glycine	Patricia R. Laurence and Colin Thomson
125-130	Ab initio CI study of the nitric oxide dimer (N₂O₂)	Tae-Kyu Ha
131-136	Electronegatlvity and the bonding character of Molecular Orbitals	Ricardo Ferreira and Alberto O. Amorim
137-144	Some rules forS(-2k) dipole sums?	Jonathan A. Yoffe, Gerald M. Maggiora and A.Terry Amos
145-153	An internal coordinate invariant reaction pathway	Michel Sana, Georges Reckinger and Georges Leroy
155-162	Unrestricted Hartree-Fock functions for the carbon and fluorine atoms	David B. Cook
163-165	Correlations of¹³C chemical shifts and geometry modifications	Donald B. Chesnut and Aubrey L. Helms

Volume 58, Number 3 / September 1981

167-171	Valence orbital ionization energies for second-row transition elements	Roberto Munita and Jorge R. Letelier
173-183	Interatomic interactions in momentum space. Momentum density and kinetic energy in chemical bonding	Toshikatsu Koga
185-191	Inelastic scattering of fast electrons from simple closed shell atoms. I. He, Be	Carla Guidotti, Andrea Biagi, Franco Biondi, Giovanni P. Arrighini and Francis Marinelli
193-231	Spectral analysis of graphs by cyclic automorphism subgroups	Robert A. Davidson
233-244	The ab initio neglect of differential diatomic overlap method	Brian J. Duke and Michael P. S. Collins
244	Announcement

Volume 58, Number 4 / April 1981

245-255	Fragment interaction analysis of structural problems in the framework ofAb initio SCF-MO computations	Fernando Bernardi and Andrea Bottoni
245-255	Fragment interaction analysis of structural problems in the framework ofAb initio SCF-MO computations	Fernando Bernardi and Andrea Bottoni
257-283	Electronic band structures and electronic properties of some substituted linear polyenes	E. A. Cetina V and Peter G. Perkins
257-283	Electronic band structures and electronic properties of some substituted linear polyenes	E. A. Cetina V and Peter G. Perkins
285-294	Ab initio Studies, using the FSGO-pseudopotential method, of the electronic structure in group IV cluster molecules M(LH₃)₄; M, L = C, Si, Ge	Jeffrey J. Toman, Arthur A. Frost, Sid Topiol, Solomon Jacobson and Mark A. Ratner
285-294	Ab initio Studies, using the FSGO-pseudopotential method, of the electronic structure in group IV cluster molecules M(LH₃)₄; M, L = C, Si, Ge	Jeffrey J. Toman, Arthur A. Frost, Sid Topiol, Solomon Jacobson and Mark A. Ratner
295-300	The theorem of hohenberg and kohn for subdomains of a quantum system	Jürg Riess and Walter Münch
295-300	The theorem of hohenberg and kohn for subdomains of a quantum system	Jürg Riess and Walter Münch
301-308	Extended hessian matrix along the reaction coordinate	Akitomo Tachibana
301-308	Extended hessian matrix along the reaction coordinate	Akitomo Tachibana
309-330	Catchment region partitioning of energy hypersurfaces, I	Paul G. Mezey
309-330	Catchment region partitioning of energy hypersurfaces, I	Paul G. Mezey

Volume 59, Number 1 / January 1981

1-8	HMO-elektronen-Struktur von Annulenen mit Bindungsalternanz	Oskar E. Polansky, Filip Fratev and Wenelin Entschev
9-16	SCF and CASSCF studies of geometrical rearrangements in LiBO	Alexandr V. Nemukhin, Jan E. Almlöf and Anders Heiberg
17-24	The use of partially restricted molecular orbitals to investigate transmission mechanisms of spin-spin coupling constants. I. Theσ andπ contributions within the FPT INDO method	Alejandro R. Engelmann, Rubén H. Contreras and Julio C. Facelli
25-45	Chemical applications of group theory and topology. X. Topological representations of hyperoctahedrally restricted eight-coordinate polyhedral rearrangements [1]	R. Bruce King
47-54	The combinatorics of symmetry adaptation	K. Balasubramanian
55-69	Non empirical quantum mechanical calculations of the¹H,¹³C,¹⁵N and¹⁷O magnetic shielding constants and of the spin-spin coupling constants in formamide, hydrated formamide and N-methylformamide	Fernando Ribas Prado, Claude Giessner-Prettre, Alberte Pullman, James F. Hinton and Dennis Harpool, et al.
71-80	Scaling in second-order electron correlation calculations using systematic sequences of even-tempered basis sets	Stephen Wilson
81-85	Necessary conditions for the calculation of useful electrostatic isopotential maps from CNDO/INDO wavefunctions	Anthony J. Duben
87-89	Hypervirial theorems and restrictions on wave functions	Francisco M. Fernández and Eduardo A. Castro
91-93	Comments on McBride's completion of Kroner's proof that hydrogens of benzene are homotopic	K. Balasubramanian
95-96	Book reviews	Friedrich Dörr and Janos Ladik

Volume 59, Number 2 / March 1981

97-116	Semiclassical bound-continuum Franck-Condon factors uniformly valid at 4 coinciding critical points: 2 Crossings and 2 turning points	Heinz Krüger
117-125	On the appropriateness of “molecules-in-molecule” models in describing of π-electronic states of composed aromatic systems	J. Fabian and M. Scholz
127-151	A CNDO/INDO molecular orbital formalism for the elements H to Br. theory	Michael C. Böhm and Rolf Gleiter
153-179	A CNDO/INDO molecular orbital formalism for the elements H to Br. applications	Michael C. Böhm and Rolf Gleiter
181-189	Variational method for calculating molecular multipole polarizabilities using atom centered extended trial functions	Alain Cartier
191-208	Semiempirical NDDO calculations with STO-3G and 4-31G basis sets	Walter Thiel
209	Book review	Peter G. Perkins
211-212	Announcement

Volume 59, Number 3 / May 1981

213-227	Periodic perturbations of a polymer	David A. Morton-Blake
229-235	Molecular shape effects and quantum theory	José Glaüco Ribeiro Tostes
237-250	The combinatorics of graphical unitary group approach to many electron correlation	K. Balasubramanian
251-279	Comments about the representation of Rydberg and ionic excited states and their photochemistry	Jean-Paul Malrieu
281-290	FSGO point charge models—Their accuracy and extension to higher gaessians	David Martin and George G. Hall
291-297	Tetrahedral lobe functions	Erich Steiner
299-307	Comparative studies of static dipole polarizabilities of ionic crystals on the basis of different self-consistent potentials	Bärbel Maessen and Peter C. Schmidt
309-317	Fourth-order diagrammatic MB-RSPT calculations of the interaction energy between two helium atoms	Jozef Noga, Miroslav Urban, Vladimír Kellö and Ivan Hubač
319-320	MG-FSGO calculation of ethane geometry and rotation barrier	Gianfranco Musso

Volume 59, Number 4 / July 1981

321-332	Electronic energy inequalities for isoelectronic molecular systems	Paul G. Mezey
321-332	Electronic energy inequalities for isoelectronic molecular systems	Paul G. Mezey
333-356	Theory for a general system of increments for the properties of polycyclic hydrocarbons	José A. N. F. Gomes
333-356	Theory for a general system of increments for the properties of polycyclic hydrocarbons	José A. N. F. Gomes
357-364	Cycloreversion reactions for five to seven membered rings	Karl Jug and C. P. D. Dwivedi
357-364	Cycloreversion reactions for five to seven membered rings	Karl Jug and C. P. D. Dwivedi
365-372	Cycloreversion of cyclobutanes	Karl Jug and Peter L. Müller
365-372	Cycloreversion of cyclobutanes	Karl Jug and Peter L. Müller
373-385	Semiempirical quantum chemical calculations of molecular π- complexes	Michael V. Basilevsky, Noham N. Weinberg and Victor M. Zhulin
373-385	Semiempirical quantum chemical calculations of molecular π- complexes	Michael V. Basilevsky, Noham N. Weinberg and Victor M. Zhulin
387-411	Comparison of CEPA and CP-MET methods	S. Koch and W. Kutzelnigg
387-411	Comparison of CEPA and CP-MET methods	S. Koch and W. Kutzelnigg
413-421	Electronic states of NiFe. Anab initio HF-CI study	Irene Shim
413-421	Electronic states of NiFe. Anab initio HF-CI study	Irene Shim
423-435	Diatomic interactions in momentum space. The 1sσ_g and 2pσ_u states of H₂⁺ system	Toshikatsu Koga and Mutsuo Morita
423-435	Diatomic interactions in momentum space. The 1sσ_g and 2pσ_u states of H
437-450	Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants	Gustavo E. Scuseria and Rubén H. Contreras
437-450	Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants	Gustavo E. Scuseria and Rubén H. Contreras
451-457	Accurate values for the nonrelativistic energies of the lowest singlet and triplet S-states of the⁴He-Isotop	Heinz Kleindienst, Gerhard Pauli and Wolfgang Müller
451-457	Accurate values for the nonrelativistic energies of the lowest singlet and triplet S-states of the⁴He-Isotop	Heinz Kleindienst, Gerhard Pauli and Wolfgang Müller
459	Book reviews	Pablo J. Bruna and Gerhard Hirsch
459	Book reviews	Pablo J. Bruna and Gerhard Hirsch

Volume 59, Number 5 / July 1981

461-465	Outer shell ionization potentials for ethane by a many-body Green's function method	Ivo Cacelli, Roberto Moccia and Vincenzo Carravetta
461-465	Outer shell ionization potentials for ethane by a many-body Green's function method	Ivo Cacelli, Roberto Moccia and Vincenzo Carravetta
467-485	π-Electron ring currents and magnetic properties of porphyrin molecules in the MO LCAO SCF method	Yuri B. Vysotsky, Valery A. Kuzmitsky and Konstantin N. Solovyov
467-485	π-Electron ring currents and magnetic properties of porphyrin molecules in the MO LCAO SCF method	Yuri B. Vysotsky, Valery A. Kuzmitsky and Konstantin N. Solovyov
487-500	CEPA calculations on open-shell molecules. I. Outline of the method	Volker Staemmler and Ralph Jaquet
487-500	CEPA calculations on open-shell molecules. I. Outline of the method	Volker Staemmler and Ralph Jaquet
501-515	CEPA calculations on open-shell molecules. II. Singlet-triplet energy splitting in π² configurations of diatomic molecules	Volker Staemmler and Ralph Jaquet
501-515	CEPA calculations on open-shell molecules. II. Singlet-triplet energy splitting in π² configurations of diatomic molecules	Volker Staemmler and Ralph Jaquet
517-526	CEPA calculations on open-shell molecules. III. Potential curves for the six lowest excited states of He₂ in the vicinity of their equilibrium distances	Jan Wasilewski, Volker Staemmler and Ralph Jaquet
517-526	CEPA calculations on open-shell molecules. III. Potential curves for the six lowest excited states of He₂ in the vicinity of their equilibrium distances	Jan Wasilewski, Volker Staemmler and Ralph Jaquet
527-532	SCF-CI calculations of the potential energy curve and one-electron property curves of theX¹∑	William I. Ferguson
527-532	SCF-CI calculations of the potential energy curve and one-electron property curves of theX¹∑_g⁺ ground state of N₂	William I. Ferguson
533-549	Convergence of the Rayleigh—Ritz method in self-consistent-field and multiconfiguration self-consistent-field calculations	Giacomo Fonte
533-549	Convergence of the Rayleigh—Ritz method in self-consistent-field and multiconfiguration self-consistent-field calculations	Giacomo Fonte
533-549	Convergence of the Rayleigh—Ritz method in self-consistent-field and multiconfiguration self-consistent-field calculations	Giacomo Fonte
551-553	Electronegativities and the bonding character of molecular orbitals: A remark	Alberto Onofre de Amorim and Ricardo Ferreira
551-553	Electronegativities and the bonding character of molecular orbitals: A remark	Alberto Onofre Amorim and Ricardo Ferreira
551-553	Electronegativities and the bonding character of molecular orbitals: A remark	Alberto Onofre Amorim and Ricardo Ferreira

Volume 59, Number 6 / November 1981

555-568	The band structures and magnetic properties of some transition-metal monophosphides I. Scandium phosphide	Peter G. Perkins, Ashok K. Marwaha and James J. P. Stewart
569-583	The band structure and magnetic properties of some transition-metal phosphides. II. V, Cr, and Mn monophosphides	Peter G. Perkins, Ashok K. Marwaha and James J. P. Stewart
585-593	Covalence reduction factors of four-coordinated pseudo-tetrahedral paramagnetic compounds inD_2d symmetry	Subrata Lahiry and Paramjit Singh Jaiswal
595-602	Symmetry analysis of the potential energy surfaces for the photochemical decomposition of formaldehyde	Vinzenz Bachler and E. Amitai Halevi
603-607	Delocalization corrections to the strictly localized molecular orbitals: A linearized SCF approximation	Péter R. Surján and István Mayer
609-624	A simple extension of the external magnasco-perico localization procedure to the virtual MO-Space	Michael C. Böhm
625-628	Toward a best adiabatic potential	Saul T. Epstein
629-637	Generalization of electronegativity concept	Robert Ponec
639-648	Energy-density relations in momentum space	Toshikatsu Koga and Mutsuo Morita

Volume 60, Number 1 / January 1981

1-10	A simple comparative test of multiple versus single-centered spherical gaussians	Gerard P. Jellison, John B. Greenshields and J. Clifton Hill
11-17	Localized states in polymeric molecules. I. The transfer matrix for long range interactions	Belita Koiller and Humberto S. Brandi
19-39	Finite-field many-body perturbation theory. Calculations of the dipole polarizability of the fluoride ion using electric-field-variant gaussian-type orbitals	Stephen Wilson and Andrzej J. Sadlej
41-51	Molecular orbital computations of the conformational energy of ethyl methyl phosphate	Camillo Tosi and Giovanni Lipari
53-63	Ab initio program for treatment of related molecules. I. Integral part	Cornelia Kozmutza
65-71	Determination of resonance integrals for transanular interactions within semiempirical theories	Helmut Vogler
73-78	Fragmentation and isomerization of 1,2-dimethylcyclobutane	Karl Jug and C. P. D. Dwivedi
79-87	An analysis of the interaction energy in some S_N2 reactions	Giuliano Alagona, Caterina Ghio and Jacopo Tomasi
89-96	Localized states in polymeric molecules. II. Applications to chemical and biological processes	Humberto S. Brandi, Belita Kollier and Ricardo Ferreira

Volume 60, Number 2 / March 1981

97-110	Critical level topology of energy hypersurfaces	Paul G. Mezey
111-125	Quantum chemical approach to electron transfer in molecular systems	Sven Larsson
127-141	A MINDO/3 MO study of oxidized flavins	Murray F. Teitell, Sung -Ho Suck and J. Lawrence Fox
143-157	Some theoretical remarks about semiempirical calculation of quadrupolar moments	Jose Eduardo Sanhueza
159-172	Ab initio calculation of the band structure of some boron polymers	David R. Armstrong
173-183	Molecular states of atoms. I. Orbital energy parameters	D. E. Parry
185-200	Studies of the energy spectrum of α, ω- substituted polymethine chains. II. Polymethine chains with odd number of methine groups	Nikolay Tyutyulkov, Fritz Dietz, Jürgen Fabian, Achim Melhorn and Alia Tadjer
201	Erratum	Stephen Wilson

Volume 60, Number 3 / November 1981

203-226	Cyclic conjugation and the hückel molecular orbital model	I. Gutman and O. E. Polansky
227-231	A comparative study ofab-initio effective core potential and all-electron calculations for molecular structures and transition states	Shigeru Obara, Kazuo Kitaura and Keiji Morokuma
233-268	Electron correlation in weakly coupled transition metal dimers: Bimetallocenylenes and bimetallocenes	Michael C. Böhm
269-281	A model study of the intermolecular interactions of amino acids in aqueous solution: The glycine-water system	Wolfgang Förner, Peter Otto, Julius Bernhardt and János J. Ladik
283-297	Non-empirical SCF MO studies on the protonation of biopolymer constituents	Ernst C. Hass, Paul G. Mezey and János J. Ladik
283-297	Non-empirical SCF MO studies on the protonation of biopolymer constituents
299-302	A comment on SCF energy partitioning schemes	Lluis M. Molino and Enric Canadell
299-302	A comment on SCF energy partitioning schemes	Lluis M. Molino and Enric Canadell

Volume 60, Number 4 / July 1981

303-312	A hydrogen rearrangement of formamidine and the solvent effects thereupon	K. Yamashita, M. Kaminoyama, T. Yamabe and K. Fukui
313-325	An improved LCAO interpolation scheme for energy band structures. Application to four compounds (ScN, ScP, TiN, ZrN) crystallizing in the sodium chloride structure	Michael Dorrer, Renate Eibler and Adolf Neckel
327-337	The effect of solvent on the internal rotation of formamide: A CNDO/2-solvaton method study	Anthony J. Duben and Stanislav Miertus
339-353	A method for molecular correlation energy calculations. Application to the determination of dissociation energies of diatomic and polyatomic molecules	Jacques Lievin, Jacques Breulet and Georges Verhaegen
355-361	Conformation analysis of formic acid. Extended basis set SCF and CEPA calculations	Constantin Zirz and Reinhart Ahlrichs
363-368	Vibrational excitation of molecules in a lattice due to shock induced molecular deformation	Frank J. Owens
369-377	Hartree-fock calculations for excited rydberg states	Martin Jungen
379-383	The structure of the active oxygen complex of catalase: Model calculations	Alain Strich and Alain Veillard

Volume 60, Number 5 / September 1982

385-389	Some additional clarifications on the concept of Rydbergization and avoided crossings	Earl M. Evleth and Emil Kassab
391-398	A new method analyzing large and strongly interacting reaction systems	Hisayoshi Kobayashi, Masaru Yamaguchi and Satohiro Yoshida
399-407	Theoretical study of the potential energy curves of the series of diatomic radicals Me_IIX. I. Method and its application to BeF radical	Raffaele Montagnani, Pierluigi Riani and Oriano Salvetti
409-428	Quantum chemical reaction networks, reaction graphs and the structure of potential energy hypersurfaces	Paul G. Mezey
429-444	Semi-empirical calculation method for transition metals	George Blyholder, John Head and Fernando Ruette
445-450	Correlation energies in open shell systems. Comparison of CEPA, PNO-CI and perturbation treatments based on the restricted Roothaan-Hartree-Fock formalism	Petr Čársky, Ivan Hubač and Volker Staemmler
451-454	MNDO study of reaction paths: Hydroboration of methyl cyanide	Naba K. Ray and Rita Chadha
455-494	Intramolecular electron-hole transfer in binuclear transition metal compounds-theoretical methods and model studies	Michael C. Böhm

Volume 60, Number 6 / November 1982

495-511	On numerical solution of the integral Hartree-Fock equations for molecules by the method of MO LCAO in the momentum space	Boris K. Novosadov and Anatolii I. Pogonin
513-522	The molecular electrostatic potential and steric accessibility of C-DNA	Richard Lavery, Sylvie Corbin and Bernard Pullman
523-533	Dynamic behavior of the IRC in chemical laser systems	Koichi Yamashita, Tokio Yamabe and Kenichi Fukui
535-541	Local polarizabilities in molecules, based on ab initio Hartree-Fock calculations	Gunnar Karlström
543-559	The experimental design for computing the harmonic and anharmonic force constant matrices of polyatomic molecules	Michel Sana
561-572	Density-difference maps in quantum chemistry	E. Steiner
573-578	MNDO study of reaction paths: Diboration of acetylene	Rita Chadha and Naba K. Ray
579-587	The interaction of nitrogen and carbon monoxide with certain ions and neutral species	Rita Chadha and Naba K. Ray
589-598	Adsorption-complex isomerism and quantum chemical study of gas-solid interactions: A model example	Zdeněk Slanina

Volume 61, Number 1 / January 1982

1-9	Basis set superposition effects on properties of interacting systems. Dipole moments and polarizabilities	Gunnar Karlström and Andrzej J. Sadlej
11-19	An ab initio study of O₂ and CO₂ transport by perfluorocarbons	Paul Ruelle and Camille Sandorfy
21-28	Does the valence state index reflect the stability of neutral boron subhalide clusters?	Marcel Gielen
29-39	Intensités des Transitions Électroniques de [PdCl₄]²⁻ Intensities of Electronic Transitions of [PdCl₄]²⁻	Marc Erny and Claude Moncuit
41-48	Additivity of atomic static polarizabilities and dispersion coefficients	Young Kee Kang and Mu Shik Jhon
49-57	Unrestricted Hartree-Fock instabilities in nuclear spin-spin coupling calculations. The MNDO method	Gustavo E. Scuseria, Alejandro R. Engelmann and Rubén H. Contreras
59-72	Comparative theoretical study of the dissociation process of the isoelectronic molecules BH₃CO, CH₂CO, HNCO, CO₂ and BH₃N₂, CH₂N₂, HN₃, N₂O	Jacques Breulet and Jacques Lievin
73-85	Applicability of momentum density approach	Toshikatsu Koga and Mutsuo Morita
87-101	Diatomic interactions in momentum space. The 2pπ_u and 3dπ_g states of H₂⁺ system	Toshikatsu Koga, Minoru Sugawara and Mutsuo Morita
103-104	Some comments about trivial hypervirial relationships	Francisco M. Fernández and Eduardo A. Castro

Volume 61, Number 2 / March 1982

105-133	Loop currents in chlorophyll a	Roger E. Clapp
135-147	Orbital forms of gap equations and instability conditions	Jean-Louis Calais
149-162	Perturbative solution of the RPA equation. An application to the calculation of rotational strengths	Jean-Pierre Flament and Henri-Pierre Gervais
163-170	Extended Hückel calculations of the ionization potentials of some conjugated hydrocarbons	Robert James Jerrard, Alfred Terry Amos and Peter Arthur Brook
171-177	The valence bond description of xylylenes	Philippe C. Hiberty and Padeleimon Karafiloglou
179-192	An extended PCILO method	Roman Boča
193-202	Changes in the band structure of a simple polymer on lowering the translational symmetry	D. A. Morton-Blake

Volume 61, Number 3 / May 1982

203-226	A constant denominator perturbation theory for molecular energy	John M. Cullen and Michael C. Zerner
227-241	Porphyrins 42. Ground and excited state calculations on the isomers of free base porphine and sirohydrochlorin	Diane C. Rawlings, Ernest R. Davidson and Martin Gouterman
243-250	Quantum model of selective multiphoton processes: The role of external (field) and internal (anharmonic coupling) detunings	Jui-teng Lin and Thomas F. George
251-263	Fragment interaction analysis in the framework of ab initio UHF MO computations. I. Conformational preference in the ethyl radical	Fernando Bernardi, Andrea Bottoni and Jaques Fossey
265-281	Localized orbitals and the Fermi hole	William L. Luken and David N. Beratan
283-293	Extended basis NDDO calculations on diatomic molecules	John Tyler Gleghorn and Frederick William McConkey
295-301	A cooperative calculation of geometries, energetics and electric properties of water trimers and tetramers	Edwin S. Campbell and David Belford
303-305	Nuclear electric dipole shielding in molecular ions	Saul T. Epstein
306	Announcement

Volume 61, Number 4 / July 1982

307-323	The characteristic polynomials of structures with pending bonds	K. Balasubramanian and M. Randić
325-333	The evaluation of ω parameters in contracted density product calculations	Franz Mascarello, Bruno Cuony and Werner Hug
335-342	Particles and holes in the unitary group method	Wen Zhen-yi
343-361	Many-body perturbation theory for open-shell systems. Expansion through fourth-order	Stephen Wilson
363-368	Heats of atomization of conjugated hydrocarbons by a new semiempirical method	Tomislav P. Živković
369-377	Electronic structure and one-electron properties of the MoO₂Cl₂ molecule. Electronic spectra of the MoO₂Cl₂, MoO₂Br₂ and WO₂Br₂ molecules	I. A. Topol, A. S. Chesnyi, V. M. Kovba and N. F. Stepanov
379-385	A short CI expansion for a symmetry-adapted description of localized hole states: Application to the 3dσ_u hole state of the _Cu2⁺ ion	Marc Benard
387-395	Eine qualitative Deutung der Hückel-Parameter mit Hilfe der Katastrophentheorie	Rainer Brüggemann and Jürgen Voitländer
397-400	Comment on an improved LCAO SCF method for three-dimensional solids	Steef Bruijn
401-402	Comments on de Bruijn's criticisms on the paper entitled “an improved LCAO SCF method for three-dimensional solids”	Peter G. Perkins, Ashok K. Marwaha and James J. P. Stewart
402	Erratum	Alain Strich and Alain Veillard

Volume 61, Number 5 / September 1982

403-426	The subduction of vibrational states of molecules from the momentum space of simple harmonic motion	Arnout Ceulemans and Bryan R. Hollebone
427-436	Calculations of induced moments in large molecules I. Polarizabilities and second hyperpolarizabilities in some alkanes	C. A. Nicolaides, M. Papadopoulos and J. Waite
437-460	Zur Dynamik idealer Speicher. Ein einfaches mathematisches Modell	A. Dress, N. I. Jaeger and P. J. Plath
461-472	A concise representation of adsorbate-surface interactions. I. Formulation and model calculation for adsorption of Co on Cu(100) surface	Hisayoshi Kobayashi, Masura Yamaguchi, Satohiro Yoshida and Hiroshi Kato
473-484	A concise representation of adsorbate-surface interactions. II. An application to Pt(111) + Co, W(110) + Co and Pt(112) + Co systems	Hisayoshi Kobayashi, Masaru Yamaguchi and Satohiro Yoshida
485-504	Finite-field many-body perturbation theory II. SD-MBPT study of the nuclear charge dependence of the electron correlation contribution to the dipole polarizability of 10-electron atomic systems	Geerd H. F. Diercksen and Andrzej J. Sadlej

Volume 61, Number 6 / September 1982

505-512	The electronic structure of the heptafulvalene trianion radical—The doublet instability of the Hartree-Fock solution and related phenomena	Azumao Toyota and Takeshi Nakajima
513-537	A simplified method for molecular correlation energy calculations by separation into internal and non-internal parts. Application to multiconfigurational zeroth-order wavefunctions	Jacques Lievin, Jacques Breulet, Philippe Clercq and Jean -Yves Metz
539-558	On the quantum chemical origin for the nonvalidity of Koopmans' theorem in transitionmetal compounds	Michael C. Böhm
539-558	On the quantum chemical origin for the nonvalidity of Koopmans' theorem in transitionmetal compounds	Michael C. Böhm
559-579	Assignment of electronic transitions by geometry optimization	P. C. Mishra and Karl Jug
559-579	Assignment of electronic transitions by geometry optimization	P. C. Mishra and Karl Jug
581-586	Extended connectivity in chemical graphs	M. Razinger
581-586	Extended connectivity in chemical graphs	M. Razinger
587-595	Ab-initio SCF potential energy surfaces for the nucleophilic attack of hydride on coordinated carbon monoxide	S. Nakamura and A. Dedieu
587-595	Ab-initio SCF potential energy surfaces for the nucleophilic attack of hydride on coordinated carbon monoxide	S. Nakamura and A. Dedieu

Volume 62, Number 1 / January 1982

1-16	On the applicability of CNDO indices for the prediction of chemical reactivity	Richard E. Brown and Alfredo Mayall Simas
17-28	The calculation of molecular electrostatic potential from a multipole expansion based on localized orbitals and developed at their centroids: Accuracy and applicability for macromolecular computations	Catherine Etchebest, Richard Lavery and Alberte Pullman
29-38	Quantum calculation of the intrinsic torsional barrier of C-C and C-O bonds	Camillo Tosi and Rolf Hilgenfeld
39-53	Diatomic interactions in momentum space. The effect of polarization and floating functions	Toshikatsu Koga, Kenji Shimokawa, Ikuo Inagawa and Mutsuo Morita
55-67	Binding/antibinding analyses for diatomic interactions. The effect of nuclear charge on one-electron chemical bonding	Toshikatsu Koga, Akihiro Hirashima, Yuji Ueda and Mutsuo Morita
69-80	CEPA calculations on open-shell molecules. V. The vibration frequencies of SF and SCl	Volker Staemmler
81-86	The electronic structures of HCP and FCP: A comparison of the results of SCF calculations with several different basis sets, and the inclusion of electron correlation	Colin Thomson and Peter Ellam
87-92	Configuration interaction: Molecular orbitals for accurate calculations on diatomics	Fernando Rei Ornellas and Stanley Hagstrom

Volume 62, Number 2 / March 1982

93-106	The electrostatic field of B-DNA	Richard Lavery, Alberte Pullman and Bernard Pullman
107-132	Quadratically convergent calculation of localized molecular orbitals	Joseph M. Leonard and William L. Luken
133-161	Topology of energy hypersurfaces	Paul G. Mezey
163-174	On the size consistence of a few approximate multireference CI schemes	Jean -Paul Malrieu
175-181	Ab initio study of some excited states of A1H	F. Marinelli and A. Allouche
183-191	The role of 2,3-dimethylene-1, 4-cyclohexadiyl diradical as a reactive intermediate in some rearrangement reactions	Karl Jug and Rüdiger Iffert
193	Book review	K. Jug
194	Book review	W. Witschel

Volume 62, Number 3 / May 1983

195-207	Application of an economical method for the calculation of molecular correlation energies to the study of a potential energy surface: The HO₂ radical dissociation process	Jean -Yves Metz and Jacques Lievin
209-217	A density-functional calculation of dynamic dipole polarizabilities of noble gas atoms	S. K. Ghosh and B. M. Deb
219-222	On the relation between the formal atomic charges and total molecular energies	Zvonimir B. Maksić and Krešimir Rupnik
223-244	On the transferability of Fock matrix elements	Brian J. Duke and Brian O'Leary
245-255	Intrinsic reaction coordinate for the gas-phase pyrolysis of ethyl formate	Kazuhiro Ishida and Shoichi Mayama
257-263	Inclusion of discrete-to-continuum coupling in multiphoton excitation and dissociation calculations	I. Harold Zimmerman, Stephen D. Druger and Thomas F. George
265-275	Topological localized molecular orbitals	Juan Carlos Paniagua, Albert Moyano and Luis María Tel
277-291	Topological localized molecular orbitals	Albert Moyano, Juan Carlos Paniagua and Luis Maria Tel

Volume 62, Number 4 / July 1983

293-299	A comparison of various MO methods for predicting regioselectivity in Diels-Alder reactions	Chen Zhixing
301-317	On the evaluation of the geometrical factors utilized in ligand polarization calculations	Teodoro Meruane and Roberto Acevedo
319-327	Exchange interactions between dimers of chromium(III). A cluster approach	Urs Hauser and Hans U. Güdel
329-334	Theoretical study of the potential energy curves of the series of diatomic radicals Me_IIX	Raffaele Montagnani, Pierluigi Riani and Oriano Salvetti
335-350	Molecular orbital resonance theory: A new approach to the treatment of quantum chemical problems	Tomislav P. Živković
351-372	A CNDO/INDO crystal orbital model for transition metal polymers of the 3d series—basis equations	Michael C. Böhm
373-396	A CNDO/INDO crystal orbital model for transition metal polymers of the 3d series—the band structure of nickel(II)glyoximate	Michael C. Böhm
397-401	Calculation of the diamagnetic shielding of the nuclei by the point-charge approximation	Zvonimir B. Maksić and Krešimir Rupnik

Volume 62, Number 5 / September 1983

403-427	Bond-alternating Hückel-Möbius and related, twisted linear, cyclic and helical systems—their molecular orbitals, energies and phase correlation upon dissociation	Ying-Nan Chiu
429-442	General Hartree-Fock solutions for a one dimensional δ-function gas	Besnik Sykja and Jean-Louis Calais
443-460	Σ-Factorization method: A new development of molecular-orbital theories based on one-centre approximation of atomic and molecular densities	A. W. Niukkanen and L. A. Gribov
461-475	Applicability of a pseudopotential CI method to the investigation of ground and excited states of molecular systems: NaCO, Li₂H, Al₂ and AlH	Gianfranco Pacchioni
477-481	An ab initio calculation of the dissociation C₂H₂(¹Σ⁺) → C₂H(²Σ⁺) + H(²S)	Stefano Polezzo, Mario Raimondi and Massimo Simonetta
483	Announcement
484	Announcement

Volume 62, Number 6 / November 1983

485-498	On alternative form of the characteristic polynomial and the problem of graph recognition	Milan Randić
499-506	Near-Hartree-Fock energies and geometries of the hydrogen clusters H_n⁺ (n(odd) ≤ 13) obtained with floating basis sets	Hanspeter Huber and Daniel Székely
507-521	“Universal” CNDO/2 method (CNDO/2-U)	Abdellatif Baba-Ahmed and José Gayoso
523-536	Use of a size-consistent energy functional in many electron theory for closed shells	Sourav Pal, M. Durga Prasad and Debashis Mukherjee
537-547	Many-electron effects in the X-ray absorption spectra and the one-particle Green's function	Anatoly V. Kondratenko and Lev N. Mazalov
549-562	Fourth-order MB-RSPT calculations of the spectroscopic constants and potential energy curve of F₂	Miroslav Urban, Jozef Noga and Vladimír Kellö
563-565	Application of second order BWEN perturbation theory to some simple reactions	Mark S. Gordon
566	Announcement

Volume 63, Number 1 / January 1983

1-8	Localized states in polymeric molecules III The electronic structure of polyacetylene	Celso P. Melo, Humberto S. Brandi and Alfredo A. S. Gama
9-33	The topology of energy hypersurfaces II. Reaction topology in euclidean spaces	Paul G. Mezey
35-41	Ab-initio SOS-CI calculations of magnetic properties of the first- and second-row hydrides	Vinicio Galasso
43-54	Bond orbital approach for optical rotatory strength calculations	János Ángyán and Péter R. Surján
55-68	A theoretical study on the photoisomerization of thiophene	Toshio Matsushita, Hidetsugu Tanaka, Kichisuke Nishimoto and Yoshihiro Osamura
69-82	Finite-field many-body perturbation theory IV. Basis set optimization in MBPT calculations of molecular properties. Molecular quadrupole moments	Geerd H. F. Diercksen and Andrzej J. Sadlej

Volume 63, Number 2 / March 1983

83-101	A simple perturbational approach for the determination of favourable reaction pathways	Vinzenz Bachler and E. Amitai Halevi
103-132	Chemical applications of topology and group theory 13. Chirality and framework groups [1]	R. Bruce King
133-141	Partial LCAO densities of states for ScN, TiN, ZrN and ScP	Renate Eibler, Michael Dorrer and Adolf Neckel
143-159	An INDO-CI method in π-approximation for the calculation of transition metal complexes with organic ligands—application to iron(II)-trisdiimine complexes	Christiane Jung, Otto Ristau and Christoph Jung
161-175	Ab initio studies on ONH₃, ONF₃ and OCF₃⁻, using polarization functions and configuration interaction methods	Friedrich Grein and Lawrence J. Lawlor

Volume 63, Number 3 / May 1983

177-194	TheT₁ state ofp-nitroaniline and related molecules: A CNDO/S study	Richard W. Bigelow, Hans-Joachim Freund and Bernhard Dick
195-207	The enumeration of reaction pathways using Burnside's lemma	Timothy J. McLarnan
209-221	A general population analysis preserving the dipole moment	Bernard T. Thole and Petrus Th. Duijnen
223-233	Calculation of photoelectron spectra of group IV tetrachlorides and carbon tetrahalides by SCF-X_α-SW method	Ji-Kang Zhu, Du Li, Junging Li and Yuh-Kang Pan
235-243	A study of the nonadiabatic effects in the Li−Li₂⁺ system: Typical minimum energy paths for the reaction Li+Li₂⁺→Li₃⁺	Jan Vojtík, Alena Krtková and Rudolf Polák
245-253	A theoretical investigation on the role of solvent in solvolytic reactions	Aldo Gamba, Bruno Manunza, Carlo Gatti and Massimo Simonetta
255-268	Search for saddle points of energy hypersurfaces using a multi-dimensional space of “guiding” coordinates	Imre Bálint and Miklós I. Bán

Volume 63, Number 4 / July 1983

269-290	Location of transition states and stable intermediates by MINIMAX/MINIMI optimization of synchronous transit pathways	Axel Jensen
291-304	Band structure of nonclassical polymers	Nikolai Tyutyulkov, Peter Schuster and Oskar Polansky
305-312	Derivation of theoretical formulas for resonance integrals from Heisenberg equation of motion
313-316	Relativistic and correlation corrections to electron affinities of alkali and halogen atoms	Wiesław Nowak, Jacek Karwowski and Mariusz Kłobukowski
317-322	Vibrational interaction potentials	Y. von Bergen, R. von Bergen and B. Linder
323-338	Chemical applications of topology and group theory
339-348	State correlation diagrams for the photochemical reactions of organometallics	Alain Veillard and Alain Dedieu
349-356	Wigner's phase space function and the bond in LiH	Michael Springborg
357-364	Approximate electric potentials	George G. Hall
365-376	Effective shell charge of electrons on a sphere
377-381	Energy-density relations in momentum space

Volume 63, Number 5 / August 1983

383-393	Linear dependence ofXα eigenvalues on occupation number application to the determination of the ligand field integrals	M. A. Makhyoun, A. Beuze, R. Lissillour and H. Chermette
383-393	Linear dependence ofXα eigenvalues on occupation number application to the determination of the ligand field integrals	M. A. Makhyoun, A. Le Beuze, R. Lissillour and H. Chermette
395-399	Die elektronenstruktur der ethen-nickel π-komplexe the electronic structure of ethylene nickel π-complexes	Horst Bögel
395-399	Die elektronenstruktur der ethen-nickel π-komplexe the electronic structure of ethylene nickel π-complexes	Horst Bögel
401-419	Ab initio and model hypersurfaces for ground and excited state radical reactions	Udo Höweler and Martin Klessinger
401-419	Ab initio
421-438	π-d-Interaction and the temperature dependent magnetic circular dichroism spectra of low spin Fe(III)-heme compounds	Alexander P. Mineyev, Yurii A. Sharonov, Nataly A. Sharonova, Yurii P. Lysov and Vladimir A. Figlovsky
421-438	π-d-Interaction and the temperature dependent magnetic circular dichroism spectra of low spin Fe(III)-heme compounds	Alexander P. Mineyev, Yurii A. Sharonov, Nataly A. Sharonova, Yurii P. Lysov and Vladimir A. Figlovsky
439-441	Comment on the paper by T. P. Živković “heats of atomization of conjugated hydrocarbons by a new semiempirical method”	Wolfgang Gründler
439-441	Comment on the paper by T. P. Živković “heats of atomization of conjugated hydrocarbons by a new semiempirical method”	Wolfgang Gründler
443-444	Comment on the comment of Dr. W. Gründler on the paper “heats of atomization of conjugated hydrocarbons by a new semiempirical method”	Tomislav P. Živković
443-444	Comment on the comment of Dr. W. Gründler on the paper “heats of atomization of conjugated hydrocarbons by a new semiempirical method”	Tomislav P. Živković
445	Book reviews	C. Sandorfy
445	Book reviews	C. Sandorfy

Volume 63, Number 6 / September 1983

447-472	Double cosets in chemistry and physics	Ernst Ruch and Douglas J. Klein
447-472	Double cosets in chemistry and physics	Ernst Ruch and Douglas J. Klein
473-495	Analysis of the topological dependency of the characteristic polynomial in its chebyshev expansion	Haruo Hosoya and Milan Randić
473-495	Analysis of the topological dependency of the characteristic polynomial in its chebyshev expansion	Haruo Hosoya and Milan Randić
497-509	Valency. I. A quantum chemical definition and properties	M. S. Gopinathan and Karl Jug
497-509	Valency. I. A quantum chemical definition and properties	M. S. Gopinathan and Karl Jug
511-527	Valency. II. Applications to molecules with first-row atoms	M. S. Gopinathan and Karl Jug
529-539	About counterintuitive orbital mixing and bond populations	Francisco Elias Jorge, Mario Giambiagi and Myriam S. de Giambiagi

Volume 64, Number 1 / January 1983

1-12	Ab initio effective core potential studies on polymers	Hiroyuki Teramae, Tokio Yamabe and Akira Imamura
13-19	Theoretical study of the potential energy curves of the diatomic radicals Me_IIX. III. Application to MgCl, CaF and CaCl radicals and some preliminary remarks	Rafaele Montagnani, Pierluigi Riani and Oriano Salvetti
21-26	Some unexpected relationships between first, second and third derivative electron repulsion integrals for diatomic and triatomic molecules	Mark A. Vincent and Henry F. Schaefer
27-30	Effect of hydration on the FH... NH₃ proton transfer reaction: Comparison of some quantum chemical approximations	János Ángyán and Gábor Náray-Szabó
31-39	Many-electron effects in the x-ray emission spectra and the one-particle green's function. Correspondence theorem	Anatoly V. Kondratenko, Lev N. Mazalov and Gennady F. Khudorozhko
41-55	The electronic structures and bonding of some transition-metal monoborides	David R. Armstrong, Peter G. Perkins and Eugenio A. Cetina V
57-64	Ring functions, as polarization functions, forab initio calculations on small rings: Dioxirane	José L. G. Paz and Manuel Yáñez

Volume 64, Number 2 / March 1983

65-81	Theoretical study of three-body nonadditive interactions for the H₂S-(H₂O)₂ system	Octavio Novaro, Andrej Leś, Marcelo Galván and Guillermo Conde
83-96	Spin-orbit electronic states of octahedral Pt-group d⁶ complexes as derived from reflectance spectra and ligand field calculations	Gerd Eyring, Thomas Schönherr and Hans -Herbert Schmidtke
97-105	Potential energy calculations for the double internal rotation in acetone and dimethylamine	Yves G. Smeyers, Antonio Huertas-Cabrera and Sandor Suhai
107-116	Localization of the filled and virtual orbitals in the nucleotide bases	J. Cizek, W. Förner and J. Ladik
117-126	A theoretical study on the acid catalysed hydration of excited state acetylene	Peter S. Martin, Keith Yates and Imre G. Csizmadia
127-136	The hydrogen molecule ion in the old quantum theory	Ralph G. Pearson
137-152	The electronic structure of the first-row transition-metal diborides	David R. Armstrong

Volume 64, Number 3 / May 1983

153-170	Topological dependency of the aromatic sextets in polycyclic benzenoid hydrocarbons. Recursive relations of the sextet polynomial	Noriko Ohkami and Haruo Hosoya
171-180	Simple molecular wavefunctions with correlation corrections	Orlando A. V. Amaral and Roy McWeeny
181-186	On the pairing of the natural orbitals for projected broken symmetry states	Esper Dalgaard
187-203	Electronic states of the [2_n]cyclophanes	Jens Spanget-Larsen
205-215	CEPA calculations on open-shell molecules. VI. The first ionization potential of HCO	Volker Staemmler

Volume 64, Number 4 / July 1984

217-228	Electronic structure, spectra, and thermodynamical functions of molybdenum pentachloride	I. A. Topol, V. M. Kovba and E. L. Osina
229-248	On the application of some solvation models to the water dimer	Oscar N. Ventura and J. Paolo Bartolucci
249-257	Some inferential compton profiles based on the knowledge of energy	Toshikatsu Koga
259-263	A multireference energy decomposition scheme with respect to fragment valence states	F. Bernardi, A. Bottoni and M. A. Robb
265-276	Cation influence on the structure and electron density of water in some Meⁿ⁺·H₂O complexes	Kersti Hermansson, Ivar Olovsson and Sten Lunell
277-291	Model for vibrations associated with molecular Rydberg transitions	Richard J. Bettega
293-311	A molecular orbital study of the rotation about the C-C bond in 1,3-butadiene	Charles W. Bock, Philip George and Mendel Trachtman
313-316	A theoretical study of the relative stability of the isomeric forms of N₂O₃	Alicia H. Jubert, Eduardo L. Varetti, Hugo O. Villar and Eduardo A. Castro
317	Corrigendum	Ernst Ruch and Douglas J. Klein

Volume 64, Number 5 / September 1984

319-338	Reaction potential map analysis of chemical reactivity—III	Hideki Moriishi, Osamu Kikuchi, Keizo Suzuki and Gilles Klopman
339-369	On the theory of radiative transitions in centrosymmetric complexes	Roberto Acevedo, Teodoro Meruane and Jorge R. Letelier
371-381	Approximate calculation of the matrix elements of Coulomb and exchange operators for the “core” electrons of the atoms Li through Ar	Raffaele Montagnani and Oriano Salvetti
383-395	A theoretical study of the relative affinities of an aliphatic and an aromatic bisguanylhydrazone for the minor groove of double-stranded (dA-dT)_n oligomers	Nohad Gresh and Bernard Pullman
397-401	MNDO calculations on hydrogen bonds. Modified function for core-core repulsion	Konstantin Ya. Burstein and Alexander N. Isaev
403-413	An ab initio theoretical research on perfluorochemicals as oxygen carriers	Setsuko Oikawa, Minoru Tsuda and Kiyoshi Nagayama
415-419	Comments on group theoretical analysis of NQR spectra of crystals	K. Balasubramanian
421-430	On the quantum mechanical theory of natural optical activity	Dietrich Haase

Volume 64, Number 6 / March 1984

431-437	Theoretical investigation on the crossing states¹∑_g⁺(²P−²P) and X²∑_g⁺ of the dimers Li₂, Na₂, K₂ and their positive ions Li₂⁺, Na₂⁺ and K₂⁺	Raffaele Montagnani, Pierluigi Riani and Oriano Salvetti
431-437	Theoretical investigation on the crossing states¹∑	Raffaele Montagnani, Pierluigi Riani and Oriano Salvetti
439-451	Chemical applications of topology and group theory	R. Bruce King
439-451	Chemical applications of topology and group theory
453-459	Chemical applications of topology and group theory	R. B. King
453-459	Chemical applications of topology and group theory
461-467	Rotational isomerism inbis carbene MOL₄ complexes: A theoretical study	S. Nakamura and A. Dedieu
461-467	Rotational isomerism inbis carbene MOL₄ complexes: A theoretical study	S. Nakamura and A. Dedieu
469-479	A Hartree-Fock-Roothaan analogon using the principle of variance minimization	Gerhard Pauli and Heinz Kleindienst
469-479	A Hartree-Fock-Roothaan analogon using the principle of variance minimization
481-499	A Hartree-Fock-Roothaan analogon using the principle of variance minimization	Gerhard Pauli and Heinz Kleindienst
481-499	A Hartree-Fock-Roothaan analogon using the principle of variance minimization
501-514	The electronic structure ofα-B₁₂, B₁₂P₂ and B₁₂AS₂	David R. Armstrong, John Bolland and Peter G. Perkins
501-514	The electronic structure ofα-B₁₂, B₁₂P₂ and B₁₂AS₂	David R. Armstrong, John Bolland and Peter G. Perkins

Volume 65, Number 1 / April 1984

1-11	Self consistent field theory of solvent effects representation by continuum models: Introduction of desolvation contribution	Raymond Constanciel and Renato Contreras
1-11	Self consistent field theory of solvent effects representation by continuum models: Introduction of desolvation contribution	Raymond Constanciel and Renato Contreras
13-22	A calculation of the relative protonation energies of amines in solution	Dónall A. Mac Dónaill and D. A. Morton-Blake
13-22	A calculation of the relative protonation energies of amines in solution	Dónall A. Mac Dónaill and D. A. Morton-Blake
23-31	Topological properties of benzenoid systems. Bounds and approximate formulae for total π-electron energy	I. Gutman, A. V. Teodorović and Lj. Nedeljković
23-31	Topological properties of benzenoid systems. Bounds and approximate formulae for total π-electron energy	I. Gutman, A. V. Teodorović and Lj. Nedeljković
33-47	The electronic substituent influence on the thermally allowed electrocyclic interconversion cyclobutene/butadiene. A MNDO study	Axel Jensen and Horst Kunz
33-47	The electronic substituent influence on the thermally allowed electrocyclic interconversion cyclobutene/butadiene. A MNDO study	Axel Jensen and Horst Kunz
49-58	The use of Frame's method for the characteristic polynomials of chemical graphs	K. Balasubramanian
49-58	The use of Frame’s method for the characteristic polynomials of chemical graphs	K. Balasubramanian
59-64	Energy continuity in multi-reference CI calculations	James S. Wright and Richard J. Williams
59-64	Energy continuity in multi-reference CI calculations	James S. Wright and Richard J. Williams
65-76	Transformation matrices as tool to investigate the changes in the electronic structure of reacting molecules along the reaction coordinate	Gernot Frenking and Nikolaus Heinrich
65-76	Transformation matrices as tool to investigate the changes in the electronic structure of reacting molecules along the reaction coordinate	Gernot Frenking and Nikolaus Heinrich
77-80	Comments on a MORT treatment of bond length alternations in conjugated hydrocarbons	T. Nakajima and A. Toyota
77-80	Comments on a MORT treatment of bond length alternations in conjugated hydrocarbons	T. Nakajima and A. Toyota

Volume 65, Number 2 / March 1984

81-89	A qualitative determination of the favourable nuclear pathway for the ground state decomposition of formyl-fluoride	V. Bachler, E. A. Halevi and O. E. Polansky
91-98	Localized states in polymeric molecules. IV. Polyacetylene beyond simple Hückel Model	Celso P. de Melo, Humberto S. Brandi and Alfredo A. S. da Gama
99-108	Application of the NDDO method to transition metal compounds	Christine Nieke and Joachim Reinhold
109-125	Theoretical study of hydrogen abstraction reactions CH₄ + R → CH₃ + HR, geometrical, energetical and kinetical aspects	Michel Sana, Georges Leroy and José Luis Villaveces
127-137	Broken symmetry in valence molecular region within Hartree-Fock calculations	T. Ficker
139-149	The ring-opening of an unsymmetrical tetrahedral intermediate - 2-hydroxy-1,3-oxathiolane	Linda J. Santry, Raymond A. Poirier, Robert A. McClelland and Imre G. Csizmadia
151-157	Reply to the comment on MORT treatment of bond length alternation in conjugated hydrocarbons	Tomislav P. Živković

Volume 65, Number 3 / May 1984

159-166	Approximate calculation of the matrix elements of Coulomb and exchange operators for the “core” electrons of the atoms K through Zn	Raffaele Montagnani and Oriano Salvetti
167-177	Electronic structure, geometry, and energetics of carbanion and carbocation of [1.1]ferrocenophane: An INDO study	A. Waleh, M. L. Cher, G. H. Loew and U. T. Mueller-Westerhoff
179-190	Directed graphs of structurally stable potential energy surfaces representing a-priori reaction pathways	Ariel Fernandez and Oktay Sinanoglu
191-197	Characteristic polynomials of large graphs. On alternate form of characteristic polynomial [1]	Sherif El-Basil
199-213	Fibonacci relations. On the computation of some counting polynomials of very large graphs	S. El-Basil
215-218	Gaussian basis sets for transition metals of the second series	Alain Veillard and Alain Dedieu
219-231	Conformational preferences of the axial ligands in some metalloporphyrins. A theoretical study	Marie-Madeleine Rohmer, Alain Strich and Alain Veillard

Volume 65, Number 4 / July 1984

233-242	A principle of linear covariance for quantum mechanics and the electronic structure theory of molecules and other atom clusters	Oktay Sinanoğlu
243-248	On the algebraic construction of chemistry from quantum mechanics. A fundamental valency vector field defined on the euclidean 3-space and its relation to the Hilbert space	Oktay Sinanoğlu
249-254	Non-unitary classification of molecular electronic structures and other atom clusters	Oktay Sinanoğlu
255-265	Structural covariance of graphs	Oktay Sinanoğlu
267-270	Deformational covariance of graphs	Oktay Sinanoğlu
271-278	Hamiltonian as a Hessian on the Hibert space, eigenvectors as critical points, and their relation to topological invariants in the variation method	Oktay Sinanoğlu
279-290	Minimal basis set MINI-1 — powerful tool for calculating of molecular interactions. I. Neutral complexes	Pavel Hobza and Joachim Sauer
291-302	The minimal basis set MINI-1—powerful tool for calculating intermolecular interactions. II. Ionic complexes	Joachim Sauer and Pavel Hobza
303-310	Momentum density and molecular geometry. Bent BH₂⁻ and linear BH₂⁺	Toshikatsu Koga and Hisayoshi Kobayashi
311-316	Energy-density relations in momentum space. III. Variational aspect	Toshikatsu Koga and Takeshi Murai

Volume 65, Numbers 5-6 / September 1984

317-363	Phase-fixed double-group 3-Γ symbols. I. A novel exposition of the general theory of 3-Γ symbols and coupling coefficients	Ture Damhus, Sven E. Harnung and Claus E. Schäffer
365-387	Phase-fixed double-group 3-Γ symbols. II. General features of double groups and their 3-Γ symbols	Ture Damhus, Sven E. Harnung and Claus E. Schäffer
389-404	Phase-fixed double-group 3-Γ symbols. III. Real 3-Γ symbols and coupling coefficients for the dihedral double groups	Ture Damhus, Sven E. Harnung and Claus E. Schäffer
405-417	Phase-fixed double-group 3-Γ symbols. IV. Real 3-Γ symbols and coupling coefficients for the group hierarchies T* ⊃ C₃^* and T* ⊃ C₂^*	Ture Damhus, Sven E. Harnung and Claus E. Schäffer
419-432	Phase-fixed double-group 3-Γ symbols. V. 3-Γ symbols and coupling coefficients for all the octahedral double group-subgroup hierarchies	Ture Damhus, Sven E. Harnung and Claus E. Schäffer
433-447	Phase-fixed double-group 3-Γ symbols. VI. Real 3-Γ symbols and coupling coefficients for the group hierarchy I^⊃ C₅^	Ture Damhus, Sven E. Harnung and Claus E. Schäffer
449-454	Generalized quantum mechanical two-centre problems. IV. On the accuracy of simple LCAO approximations for H₂⁺ states and the Eckart criterion	Klaus Helfrich
455	Book reviews	W. Domcke
457-458	Book reviews	U. Müller-Herold
459	Book reviews	F. Becker

Volume 66, Number 1 / January 1984

1-20	Theoretical studies of molecular conformation. Derivation of an additive procedure for the computation of intramolecular interaction energies. Comparison withab initio SCF computations	Nohad Gresh, Pierre Claverie and Alberte Pullman
21-29	Ab initio calculations of infrared transition probabilities in the electronic ground states of AlF and AlF⁺	Robert Klein and Pavel Rosmus
31-42	Coulombic and ring-shaped potentials treated in a unified way via a nonbijective canonical transformation	Maurice Kibler and Tidjani Négadi
43-49	On cyclic conjugation	Ivan Gutman
51-64	The electronic structures of some extended conjugated electron acceptors within the Hartree-Fock approximation and beyond the mean-field approach as verified by the Hartree-Fock instabilities	Helmut Vogler and Michael C. Böhm
65-75	The ground state of MoCr(O₂CH)₄ at theab initio SCF and CI levels. A symmetry adapted RHF energy functional with an artificial double minimum	Roland Wiest and Marc Benard

Volume 66, Number 2 / March 1984

77-90	A new method for partition of interaction energy. Relation between stabilization energy and orbital mixing	Kenzi Hori, Yoshihiro Asai and Tokio Yamabe
91-110	A note on pólya enumeration theory	Werner Hässelbarth
111-120	An ab initio CI study of the ground and excited states of p-quinodimethane	Tae -Kyu Ha
121-131	Potential energy profiles along the doubly degenerate vibrational modes in conjugated molecules	Masahiro Kataoka and Takeshi Nakajima
133-145	Potential energy profiles along the doubly degenerate vibrational modes in conjugated molecules	Takeshi Nakajima and Masahiro Kataoka
147-149	The structural stability restriction rules out certain frontside S_N2 pathways	Ariel Fernández and Oktay Sinanoğlu

Volume 66, Numbers 3-4 / May 1984

151-159	A variational method to calculate static electronic properties	Sourav Pal
161-172	On the origin of dynamic instability of molecular systems	Isaac B. Bersuker, Natalia N. Gorinchoi and Victor Z. Polinger
173-181	Time-dependent Hartree-Fock calculations for the excited ‘S’ states of lithium isoelectronic sequence	B. Kundu and P. K. Mukherjee
183-192	Evaluation of moments and their application in Hückel molecular orbital theory	Yuansheng Jiang, Aoqing Tang and Roald Hoffmann
193-205	A comparative study of bent-bond vs. Walsh model in strained systems. Bicyclo(1.1.0)butane	Mirjana Eckert-Maksić, Zvonimir B. Maksić and Rolf Gleiter
207-215	Use of a unitary wavefunction in the calculation of static electronic properties	Sourav Pal
217-232	Dissociation of diimide	Ulf Brandemark and Per E. M. Siegbahn
233-243	The reactions between negative hydrogen ions and silane	Ulf Brandemark and Per E. M. Siegbahn
245-260	Analysis of the concept of minimum energy path on the potential energy surface of chemically reacting systems	Wolfgang Quapp and Dietmar Heidrich
261-276	An LCAO description of the dynamical symmetry in the hydrogen molecular ion	Jens Peder Dahl and Xuejun Feng
277	Congress Announcement	K. Charbonneau

Volume 66, Number 5 / September 1984

i	Announcement of new editorship
279-293	Localized orbitals based on the fermi hole	William L. Luken and John C. Culberson
295-310	Interaction energy calculation scheme employing one-electron hamiltonian approximation for the evaluation of short-range interactions	Vladimir A. Zubkov
311-332	Development of a size-consistent energy functional for open shell states	Sourav Pal, M. Durga Prasad and Debashis Mukherjee
333-340	Estimating the hessian for gradient-type geometry optimizations	H. Bernhard Schlegel

Volume 66, Number 6 / November 1985

A3	Announcement of new editorship
A5-A7	Professor Dr. (phil. nat.) Hermann Hartmann 1914–1984
341-353	Molecular orbital calculations for iodine complexes: C₂H₄·I₂ and C₆H₆·I₂	Issam Jano
355-363	Application of molecular models to electronic structure calculations of defects in oxide crystals. I. Parametrization of the modified INDO method	Alexander Shluger
365-373	An empirical scheme for evaluating in situ bond energy from MNDO data	Chen Zhixing
375-393	A pseudopotential study of the hydrogen bond in H₂O·H₂S, H₂S·H₂S and H₂O·H₂Se systems	Andrzej Leś
395-403	Effects of fluorine substitution in the catechole ring. An ab-initio MO theoretical study	M. Hodoscek and T. Šolmajer
405-414	Study of nonadiabatic effects in the Li-Li₂⁺ system. Location of nonadiabatic regions	Jan Vojtík, Alena Krtková and Rudolf Polák

Volume 67, Number 1 / February 1985

A3	Announcement for editorship
1-10	Zero virial reaction processes. Reactions of Si and Mg atoms with H₂ and HF molecules	Hisayoshi Kobayashi and Toshikatsu Koga
11-32	Theoretical studies of molecular conformation. II: Application of the SIBFA procedure to molecules containing carbonyl and carboxylate oxygens and amide nitrogens	Nohad Gresh, Alberte Pullman and Pierre Claverie
33-36	Vibrational structure of complex compound emission spectra measured by dynamical photon flux fluctuations as predicted in quantum theory of irreversible processes	Joachim Degen and Hans -Herbert Schmidtke
37-42	Observation of dynamically induced fluctuations of the photon flux and resolution of the broad luminescence band of Cs₂TeBr₆	Joachim Degen, Hans -Herbert Schmidtke and C. A. Chatzidimitriou-Dreismann
43-61	The topology of energy hypersurfaces III. The fundamental group of reaction mechanisms on potential energy hypersurfaces	Paul G. Mezey

Volume 67, Number 2 / March 1985

63-89	The effect of molecular topology on π-molecular-orbital energies	Ioan Motoc, Jeremiah N. Silverman, Oskar E. Polansky and Gottfried Olbrich
91-113	The topology of energy hypersurfaces IV. Generator sets for the fundamental group of reaction mechanisms and the complete set of reaction paths	Paul G. Mezey
115-136	The topology of energy hypersurfaces V. Potential-defying chemical species: a global analysis of vibrational stabilization and destabilization on potential energy hypersurfaces	Paul G. Mezey
137-155	Symmetry properties of chemical graphs VIII. On complementarity of isomerization modes	Milan Randić
157-174	A group theoretical study of fⁿsystems in an environment of approximately icosahedral symmetry	R. M. Golding, R. O. Pascual and I. C. Hoare

Volume 67, Number 3 / April 1985

175-185	Application of the FAKE molecular-orbital method to diatomic molecules XY (X, Y = H, F, Cl, Br, I)	Alfred X. Trautwein, Siegried Lauer, Joseph Delhalle and Frank E. Harris
187-191	Bond dissociation energies and bond orders for diatomic alkali halides	Rajuru R. Reddy, Agarala S. R. Reddy and Vanka Krishna Reddy
193-197	Simple molecular wavefunctions with correlation corrections II	O. A. V. Amaral
199-209	Molecular electronic virial theorem	C. Ravimohan and M. S. Gopinathan
211-228	Structure and properties of non-classical polymers II. Band structure and spin densities	Nikolai Tyutyulkov, Oskar E. Polansky, Peter Schuster, Stojan karabunarliev and Christo I. Ivanov
229-233	Pattern of separatrices and intrinsic reaction coordinates for degenerate thermal rearrangements	Ariel Fernández
235-243	An improved CNDO/2 standard parametrization for bromine containing molecules	Peter Scharfenberg
245-253	Valence-only model potential calculations on copper hydride molecule	Piercarlo Fantucci, Stefano Polezzo, Gabriele Morosi and Venanzio Valenti

Volume 67, Number 4 / May 1985

255-262	Generation of the eigenvectors of the topological matrix from graph theory	Allen J. Kassman
263-269	On the number of spin functions in the first order interaction space	Włodzisław Duch
271-274	Ab initio valence bond calculations and the spin-paired diradical character of S₄²⁺	Frances L. Skrezenek and Richard D. Harcourt
275-286	Origin of the conical intersection between the singlet ionic excited surfaces of twisted ethylene	Padeleimon Karafiloglou and Jean-Paul Malrieu
287-292	Importance of correlation in LiBO	A. V. Nemukhin and N. F. Stepanov
293-305	Reduced classical trajectory equations for electronically non-adiabatic transition on photochemical pericyclic reactions	Kenji Morihashi and Osamu Kikuchi
307-313	The virial theorem as an entail for Koopmans' theorem in atomic calculations	Rogério Custodio
315-322	Bond orders and valences in the SCF theory: a comment	I. Mayer
323-333	Electrostatic potentials, fields and field gradients from a general crystalline charge density	P. Herzig
335-337	Book reviews	W. H. E. Schwarz and Robert J. Buenker

Volume 67, Number 5 / June 1985

339-367	Substitution symmetry	Werner Hässelbarth
369-390	Extension of a simplified method for molecular correlation energy calculations to molecules containing third row atoms. I. Methodological developments	Jean -Yves Metz and Jacques Lievin
391-407	Extension of a simplified method for molecular correlation energy calculations to molecules containing third row atoms II. Application to HCl, HCl⁺, ClO and NCl molecules	Jacques Lievin and Jean -Yves Metz
409-412	On some problems in the theorems of alternant hydrocarbons	Chen Zhixing and Huang Siqun
413-424	An application of the virial theorem to study AH₂ structures II. Use of CNDO/2 wavefunctions	Rogério Custodio and Yuji Takahata
425	Book review	R. Janoschek

Volume 67, Number 6 / July 1985

427-437	On the interrelation between orbits and double cosets	Werner Hässelbarth
439-447	A simple model for a reaction surface	George G. Hall
449-460	The matrix theory of electron spin multiplets for atoms and molecules	Boris K. Novosadov and Lev A. Gribov
461-475	Calculation and properties of non-orthogonal, strictly local molecular orbitals	Guido F. Smits and Cornelis Altona
477-483	Description of interactions in molecular complexes by linear combination of educt orbitals	Wolfgang Schäfer
485-490	A model for free-radical reactions	Udo Höweler and Martin Klessinger
491-496	Topological characterization of normal modes in chains and rings	David D. Keeports

Volume 68, Number 1 / July 1985

i	Statement of the new editors
ii	Announcement of new editorship
1-21	A semiclassical model for intramolecular vibrational relaxation of local mode overtone in polyatomic molecules	Shengua Shi and William H. Miller
23-44	Anab initio potential energy surface and dynamics calculations for vibrational excitation of I₂ by He	Franklin B. Brown, David W. Schwenke and Donald G. Truhlar
45-55	Photochemicalsyn-anti isomerization of a Schiff base: A two-dimensional description of a conical intersection in formaldimine	Vlasta Bonačić-Koutecký and Josef Michl
57-67	Difficulties inab initio CI calculations of the hyperfine structure of small radicals	David Feller and Ernest R. Davidson
69-86	Chemical binding and electron correlation in diatomic molecules as described by the FORS model and the FORS-IACC model	Michael W. Schmidt, M. T. Brenda Lam, Stephen T. Elbert and Klaus Ruedenberg
87-100	On the convergence of the Møller-Plesset perturbation series	N. C. Handy, P. J. Knowles and K. Somasundram

Volume 68, Number 2 / August 1985

101-105	The influence of the cyclic product's structure on the Diels-Alder transition state	Luke A. Burke
107-123	Properties and derivation of the fourth and sixth coefficients of the characteristic polynomial of molecular graphs—New graphical invariants	Jerry Ray Dias
125-138	A variational coupled cluster theory for closed shells using a propagator modification procedure	Sourav Pal, M. Durga Prasad and Debashis Mukherjee
139-142	A simple eigenvalue sum-density relationship for atoms	Kali D. Sen and Sai Nath
143-152	Chemical applications of topology and group theory. 17. An information theoretical approach to polyhedral symmetry [1]	R. B. King
155-158	Comments on characteristic polynomials of chemical graphs	J. Brocas
159-169	Donor acceptor interaction in metalloproteins	A. A. S. Gama
171-178	A polarization propagator analysis of the geminal ³¹P-³¹P coupling in bis(difluorophosphino)amine⋆	H. O. Gavarini, M. A. Natiello and R. H. Contreras

Volume 68, Number 3 / September 1985

179-195	Symmetry-adapted cluster f-orbitals and a vector method for generally oriented f-orbital overlaps	Ying-Nan Chiu and Frederick E. Wang
197-210	Conduction electrons of the metal in the electrochemical interface	Jerry Goodisman
211-219	Diatomic interactions in momentum space bond polarity	Toshikatsu Koga, Ryuichi Nakao and Zhi-Dong Hao
221-229	Classical chemical concepts from ab initio SCF calculations	Jon Baker
231-245	Population analysis based on occupation numbers II. Relationship between shared electron numbers and bond energies and characterization of hypervalent contributions	Claus Ehrhardt and Reinhart Ahlrichs
247-250	Book reviews	W. Kutzelnigg, Alexandru T. Balaban and David E. Logan

Volume 68, Number 4 / October 1985

251-270	New method for qualitative quantum chemical deductions on organic or inorganic molecules or clusters directly from structural formulas or ORTEP diagrams	Oktay Sinanoğlu
271-283	Counterpoise corrections to the interaction energy components in bimolecular complexes	R. Cammi, R. Bonaccorsi and J. Tomasi
285-289	Jahn-Teller distortion motions as separatrices in PES	Ariel Fernández
291-300	Atomic charges based on spherical harmonics expansion at the atomic centers	Sven Larsson and Manuel Braga
301-313	A novel nomenclature of polycyclic aromatic hydrocarbons without using graph centre	He Wenchen and He Wenjie
315-319	Additive nodal increments for approximate calculation of the total π-electron energy of benzenoid hydrocarbons	J. Cioslowski
321-334	Adiabatic multi-step separation method and its application to coupled oscillators	Jan Makarewicz
335	Book review	W. Kutzelnigg
336	A density-functional calculation of dynamic dipole polarizabilities of noble gas atoms	S. K. Ghosh and B. M. Deb

Volume 68, Number 5 / November 1985

337-341	Bond index: relation to second-order density matrix and charge fluctuations	Myriam S. Giambiagi, Mario Giambiagi and Francisco E. Jorge
343-349	Valency changes in chemical reactions	Karl Jug and M. S. Gopinathan
351-362	Two-dimensional model of intramolecular hydrogen bond	S. Ia. Ishenko, M. V. Vener and V. M. Mamaev
363-377	A note on the attainability of states by equalizing processes	C. Zylka
379-388	Study of approximate coupled cluster methods for first-order static properties	Sourav Pal
389-405	A molecular orbital study of the bonding in complexes of lithium with polynuclear aromatic hydrocarbons	D. A. Morton-Blake, J. Corish and F. Bénière
407-417	Factors determining bond angles from a classical valence bond perspective. Covalent structure of H₂O	Robert G. A. R. Maclagan and Bernard Kirtman
419-420	Book reviews	A. D. J. Haymet and Walter S. Struve

Volume 68, Number 6 / December 1985

421-430	Low temperature ¹³C NMR magnetic resonance in solids 4. Cyclopropane, bicyclo[1.1.0]butane and [1.1.1] propellane	Anita M. Orendt, Julio C. Facelli, David M. Grant, Josef Michl and Fredrick H. Walker, et al.
431-444	Polarized basis sets and the calculation of infrared intensities from nuclear electric shielding tensors	Krzysztof Wolinski, Björn O. Roos and Andrzej J. Sadlej
445-469	r₁₂-Dependent terms in the wave function as closed sums of partial wave amplitudes for large l	Werner Kutzelnigg
471-506	Electron difference densities and chemical bonding	W. H. Eugen Schwarz, Petros Valtazanos and Klaus Ruedenberg
507	Book review	K. Jug

Volume 69, Number 1 / January 1986

1-10	Chemical applications of topology and group theory	R. B. King and D. H. Rouvray
11-22	Counterpoise corrections to the evaluation of the bimolecular interaction energy components	R. Cammi and J. Tomasi
23-34	Partial structure analysis of conjugated systems I	Katsunori Sakurai, Kazuo Kitaura and Kichisuke Nishimoto
35-39	Characteristic polynomials of chemical graphs via symmetric function theory	Richard Barakat
41-49	Conformational behaviour of 2,2′-bipyrrole	Enrique Ortí, José Sánchez-Marín and Francisco Tomás
51-62	Calculation of rydberg states of lithium isoelectronic sequence	B. Kundu and P. K. Mukherjee
63-69	The approximation of electron densities	C. M. Smith and G. G. Hall
71-81	The electron density of the water molecule	G. G. Hall and C. M. Smith
83	Corrigendum	Chen Zhixing and Huang Siqun
84	Corrigendum	Jerry Ray Dias
85-86	Meeting report	Per -Olov Löwdin
87	Announcement

Volume 69, Number 2 / March 1986

89-100	Influence of intersite modes on the exchange interaction in electron transfer at large distances	J. N. Onuchic and A. A. S. Gama
101-106	An ab initio CI study on the rotational barrier of the allyl anion	Remedios González-Luque, Ignacio Nebot-Gil, Manuela Merchán and Francisco Tomás
107-117	On the generalized approach to the structure count	B. Ruščić, N. Trinajstić and P. Křivka
119-133	Orientational preference of two ethylene ligands bound to a nickel atom	Per E. M. Siegbahn and Ulf B. Brandemark
135-145	Internal rotation in molecular complexes: some problems concerning the evaluation of equilibrium and rate constants	Zdeněk Slanina
147-159	Doubly-charged gas phase cations	G. C. Shields and T. F. Moran
161-170	Electric moments and polarizabilities for LiH (X¹Σ⁺)	George Maroulis and David M. Bishop
171-174	When is H₃ stable to asymmetric distortion?	Weston Thatcher Borden
175-178	Converged close coupling calculations for V-V energy transfer: 2HF(v=1)→HF(v=2)+HF(v=0)	David W. Schwenke and Donald G. Truhlar
179	Announcement

Volume 69, Number 3 / April 1986

181-223	Convergence properties of Fock's expansion for S-state eigenfunctions of the helium atom	John D. Morgan
225-233	The calculation of electric dipole vibronic intensities in centrosymmetric coordination compounds using the crystal field-closure-ligand polarization model	R. Acevedo and C. D. Flint
235-245	A molecular orbital study of nitrogen inversion in aniline with extensive geometry optimization	Charles W. Bock, Philip George and Mendel Trachtman
247-258	Studies of the energy spectrum of ω,ω′-substituted polymethine chains
259-263	Comments on the correlation between the Weizsäcker correction and the binding energy of diatomic molecules	B. M. Deb and P. K. Chattaraj

Volume 69, Number 4 / May 1986

265-279	Gradient extremals	David K. Hoffman, Ross S. Nord and Klaus Ruedenberg
281-307	Bifurcations and transition states	Petros Valtazanos and Klaus Ruedenberg
309-322	Reaction dynamics on bifurcating potential energy surfaces	Wayne A. Kraus and Andrew E. DePristo
323-335	Restoration of coherence effects in high-power excitation of an intramolecular quasicontinuum	Israel Schek and Joshua Jortner
337-352	Analytic evaluation of infrared intensities and polarizabilities by two-configuration self-consistent field wave functions	Yukio Yamaguchi, Michael J. Frisch, Timothy J. Lee, Henry F. Schaefer and J. Stephen Binkley
353-354	Book review	W. Kutzelnigg
355	Announcement

Volume 69, Numbers 5-6 / June 1986

357-368	Orbital-invariant formulation and second-order gradient evaluation in Møller-Plesset perturbation theory	Peter Pulay and Svein Saebø
369-391	Extended π-networks with multiple spin-pairing phases: resonance-theory calculations on poly-polyphenanthrenes	G. E. Hite, A. Metropoulos, D. J. Klein, T. G. Schmalz and W. A. Seitz
393-407	Wavefunction comparisons for the valence-bond model for conjugated π-networks	D. J. Klein, S. A. Alexander, W. A. Seitz, T. G. Schmalz and G. E. Hite
409-423	Dimer coverings and Kekulé structures on honeycomb lattice strips	D. J. Klein, G. E. Hite, W. A. Seitz and T. G. Schmalz
425-436	The molecular electrostatic potential of some simple molecules	G. G. Hall and K. Tsujinaga
437-446	Relativistic effects on molecular structure: methyl derivatives of the fourth main-group elements	J. Almlof and K. Faegri
447-460	Symmetry-adapted integral derivatives	Peter R. Taylor
461-473	Dipole sums and intermolecular interaction coefficients derived from refractive index data	Jonathan A. Yoffe, Gerald M. Maggiora and A. Terry Amos
475-489	A Vineyard-type approximation for the distinct term of the dynamic pair correlation function	R. Vogelsang and C. Hoheisel
491-503	Ab initio calculation for properties of hydrogen bonded complexes H₃N⋯HCN, HCN⋯HCN, HCN⋯HF, H₂O⋯HF	K. Somasundram, R. D. Amos and N. C. Handy
505-523	Theoretical basis of the empirical reaction field approximations through continuum model	Raymond Constanciel
525-534	Factors influencing the calculation of molecular X-ray emission spectra	T. W. Rowlands and F. P. Larkins

Volume 70, Number 1 / July 1986

1	In memoriam Massimo Simonetta 1920–1986	G. Favini
3-10	A study of hydrogen bond strengths of neutral water clusters (H₂O)_n using modified MNDO	S. H. Suck Salk, T. S. Chen, D. E. Hagen and C. K. Lutrus
11-15	Approximate calculation of the matrix elements of Coulomb and exchange operators for the “core” electrons of the atoms Ga through Kr	Raffaele Montagnani and Oriano Salvetti
17-24	Hartree Fock instabilities in the S₄N₄²⁺ dication	M. Bénard and W. G. Laidlaw
25-34	Aromaticity of annulenes and annulene ions with 4v+2 electrons from the viewpoint of the theory of Hartree-Fock instabilities	Peter Karadakov and Obis Casta¯no
35-41	Properties of “structure factor” of characteristic polynomial and a proof of Hosoya-Randić conjectures	He Wenchen and He Wenjie
43-51	One-to-one correspondence between Kekulé and sextet patterns	He Wenjie and He Wenchen
53-65	Combinatorial Clar sextet theory	Sherif El-Basil
67-71	On the density matrix definition of valency	Omar G. Stradella, Hugo O. Villar and Eduardo A. Castro

Volume 70, Number 2 / August 1986

73-80	An ab initio MO study on the disulfide bond: properties concerning the characteristic S-S dihedral angle	Misako Aida and Chikayoshi Nagata
81-88	Procedure supplementing SCF interaction energies by dispersion term evaluated in dimer basis set within variation-perturbation approach	S. Roszak, W. A. Sokalski, P. C. Hariharan and Joyce J. Kaufman
89-98	Saddle points of index 2 on potential energy surfaces and their role in theoretical reactivity investigations	Dietmar Heidrich and Wolfgang Quapp
99-114	Theoretical studies on the conformation of saccharides	Igor Tvaroška and Tibor Kožár
115-117	Approximate upper bounds to the momentum expectation value ratios 〈p²〉/〈p⁻¹〉 and 〈p〉/〈p⁻¹〉 in atoms	S. Nath, K. Shobha and K. D. Sen
119-121	The incompleteness of Rényi entropies	Werner Hässelbarth
123-131	Solvents effect on S_N2 reactions	Young Shik Kong and Mu Shik Jhon
133-141	Molecular states of atoms. II	D. E. Parry
143-150	Specification of oscillating chemical models starting from a given linearized form	János Tóth and Vera Hárs
151-152	Announcement

Volume 70, Number 3 / September 1986

153-163	Dynamic electron transfers in B₂H₆ and Cu(PH₃)₂(BH₄)	Kenai Hori and Akitomo Tachibana
165-188	Relativistic Gaussian basis sets for the atoms hydrogen to neon	Franz Mark
189-202	Theoretical interpretation of Mössbauer spectra of ¹⁹Sn compounds	V. MÄnning and M. Grodzicki
203-219	The method of ascending symmetry for irreducible characters of finite groups	Noam Agmon
221-225	A nonadiabatic lower bound calculation of H₂⁺ and D₂⁺	Heinz Kleindienst and Dirk Hoppe
227-236	Ab initio SCF calculations of the linear infinite chain of LiH according to the pseudo-lattice method	Dae Hyun Baik, Yoon S. Lee and Mu Shik Jhon
237	Ab inition valence bond calculations and the spin-paireddirafical character ₄²⁺	Fances L. Skrezenek and Richard D. Harcourt
238	Announcement

Volume 70, Number 4 / October 1986

239-252	A new one-electron model for extended Hückel type molecular orbital calculations	Ryotaro Irie
253-256	Approximate calculation of the matrix elements of Coulomb and exchange operators for the “core” electrons of the atoms Rb through Cd	Raffaele Montagnani and Oriano Salvetti
257-264	The currant bun model of simple molecules	K. Tsujinaga and G. G. Hall
265-296	Theoretical studies of hydrogen storage in binary Ti-Ni, Ti-Cu, and Ti-Fe alloys	Jozef Bicerano, John E. Keem and H. Bernhard Schlegel
297-302	Covalent-ionic nature of the potential energy surface of the Li-CO₂ complex	Federico Moscardó and Emilio San -Fabián
303-322	Valency and molecular structure	M. S. Gopinathan, Prabha Siddarth and C. Ravimohan

Volume 70, Number 5 / November 1986

323-332	The evaluation of moments for polycyclic hydrocarbons	George G. Hall
333-350	σ, π and δ representations of the molecular point groups	P. W. Fowler and C. M. Quinn
351-356	On the Dirac equation in the algebraic approximation	D. Hegarty
357-364	Non-equilibrium rate coefficients and isotope effect with bimolecular ion-(polar) molecule reactions in xenon	Wolfgang Stiller, Reinhard Schuster and Rainer Schmidt
365-378	Discrimination and ordering of chemical structures by the number of walks	Marko Razinger
379-389	Electronic structures of multi-decker transition metal sandwich complexes	Li Qian-shu, Yu Heng-tai and Tang Au-chin
391	Announcements

Volume 70, Number 6 / December 1986

393-406	Disilene, silylsilylene and their cations	K. Somasundram, R. D. Amos and N. C. Handy
407-419	An application of correlation energy density functionals to atoms and molecules	A. Savin, H. Stoll and H. Preuss
421-427	Ab-initio molecular orbital studies on a new mechanism for the interconversion of monomethylnitrosamine and methyldiazohydroxide	Christopher A. Reynolds and Colin Thomson
429-441	An SCF XαSW study of the electronic structure and X-ray and photoelectron spectra of Fe(II) and Fe(III) hexacyano complexes in a cluster approach	Vladimir A. Naslusov, Anatoly V. Kondratenko, Konstantin M. Neyman and Lev N. Mazalov
443-445	The spectral radius of the adjacency matrix of benzenoid hydrocarbon	J. Cioslowski
447-453	Topological properties of KHF-graphs and a proof of a one-to-one correspondence between Kekulé and sextet patterns of KHF-graphs	He Wenjie and He Wenchen

Volume 71, Number 1 / March 1987

1-5	The Hartree-Fock dissociation of F₂	Mark S. Gordon and Donald G. Truhlar
7-19	Dynamic stability of carbonyl ylides	Akimoto Tachibana, Masahiko Koizumi, Iwao Okazaki, Hiroyuki Teramae and Tokio Yamabe
21-39	An intermediate neglect of differential overlap (INDO) technique for lanthanide complexes: studies on lanthanide halides	J. Chris Culberson, Peter Knappe, Notker Rösch and Michael C. Zerner
41-57	Hydrogen-bonded complexes involving HF and HCl: the effects of electron correlation and anharmonicity	R. D. Amos, J. F. Gaw, N. C. Handy, E. D. Simandiras and K. Somasundram
59-73	The role of the π-bonding network for trigonal level splittings of tris-bidentate Cr(acac)₃ and Cr(ox)₃³⁻	M. A. Atanasov, T. Schönherr and H. -H. Schmidtke
75-88	The energy well connection graph: a use of curvilinear coordinates to achieve dimension reduction for graph representation of molecular conformation energy data	T. M. Creese, Gary L. Grunewald and Mary W. Creese

Volume 71, Numbers 2-3 / April 1987

89-90	Symposium on computational quantum chemistry and parallel processors	Sigeru Huzinaga and Mariusz Klobukowski
91-103	Parallel computation of molecular energy gradients on the loosely coupled array of processors (LCAP)	M. Dupuis and J. D. Watts
105-115	Strategies for obtaining the maximum performance from current supercomputers	Peter R. Taylor and Charles W. Bauschlicher
117-148	Computational chemistry on the FPS-X64 scientific computers	Martyn F. Guest, Robert J. Harrison, Johan H. Lenthe and Lambertus C. H. Corler
149-167	Tables of accurate STF HF wavefunctions from B to Ca	Masahiro Sekiya and Hiroshi Tatewaki
169-186	Extracting more than a few eigenvectors from a dense real symmetric matrix: Optimal algorithms versus the architectural constraints of the FPS-X64	Stephen T. Elbert
187-199	A multireference direct CI program based on the symmetric group graphical approach	Włodzisław Duch and Jacek Karwowski
201-229	Exponentially generated wave functions and excited states of benzene	Hiroshi Nakatsuji
231-236	Cluster expansion of the wavefunction	K. Hirao
237-245	Ab initio SCF studies of the molecular structure of XeF₆, IF₆⁻, and TeF₆²⁻ in non-octahedral geometries	M. Klobukowski, S. Huzinaga, L. Seijo and Z. Barandiarán

Volume 71, Number 4 / May 1987

247-253	Field and field-gradient polarizabilities of H₂O	David M. Bishop and Janusz Pipin
255-262	One-electron property from MCHF wavefunction: the dipole moment of ozone	Michel Dupuis and William A. Lester
263-276	Full CI benchmark calculations for molecular properties	Charles W. Bauschlicher and Peter R. Taylor
277-288	Theoretical study of the in-plane components of the ¹³C shielding tensors in condensed aromatic hydrocarbons	Julio C. Facelli and David M. Grant
289-298	The matching of structural elements in reactions for evaluating stabilization energies for benzene and monosilabenzene	Philip George, Charles W. Bock and Mendel Trachtman
299-304	Topological implications of Y-conjugation for electronic transitions of cyanine dyes	Lydie Grajcar, Gaston Berthier, Jean Faure and Jean -Pierre Fleury
305-314	Molecular orbital calculations for iodine complexes 2. Ammonium iodine and pyridine iodine	Issam Jano
315-325	Convergent perturbation studies in screened coulomb potential systems: analytic evaluations up to third order for the Yukawa case	Hasan Taşeli and Metin Demiralp
327-331	MNDO calculations of systems with hydrogen bonds S-H	Alexander A. Voityuk and Audrey A. Bliznyuk

Volume 71, Number 5 / June 1987

333-357	Fixed-nuclei and laboratory-frame formalisms for electron scattering by a spherical top, with full incorporation of symmetry	Najib Abusalbi, David W. Schwenke, C. Alden Mead and Donald G. Truhlar
359-374	Application of fixed-nuclei scattering theory to electron methane elastic and inelastic differential cross sections at 10 eV impact energy	Najib Abusalbi, David W. Schwenke, C. Alden Mead and Donald G. Truhlar
375-384	Dynamic correlation for MCSCF wave functions: An effective potential method	Björn O. Roos, Mikołaj Szulkin and Michał Jaszuński
385-400	¹¹⁹Sn electric field gradients in model clusters of chalcogenide glasses	Jozef Bicerano
401-405	Local orbital eigenvalues and basis set balance	William E. Palke
407-408	Book reviews	W. Kutzelnigg and W. H. E. Schwarz
409-410	Announcements

Volume 71, Number 6 / July 1987

411-423	A CASSCF and CCI study of the formation of the Ni₂(C₂H₄) complex	Per-Olof Widmark and Björn O. Roos
425-448	Investigations with the finite element method on the Cyber 205	Ralph Jaquet
449-458	On nd bonding in the transition metal trimers: comparison of Sc₃ and Y₃	Stephen P. Walch
459-465	The rational fraction representation of diatomic potentials	J. N. Murrell, A. J. C. Varandas and J. Brandão
467-478	An SCF technique for excited states	Renato Colle, Alessandro Fortunelli and Oriano Salvetti
479-487	Theory of angle-resolved photoemission for in general disordered complex lattices: applications to the off-normal emission from TiN_x (100)	J. Redinger, P. Weinberger and A. Neckel
489	Book review	P. Warner

Volume 72, Number 1 / August 1987

1-12	Converged calculations of vibrational energy transfer probabilities for the collision of two HF(v=1) molecules	David W. Schwenke and Donald G. Truhlar
13-26	Localized virtual and occupied molecular orbitals	Michel Rajzmann, Bruno Brenier and Keith F. Purcell
27-33	Peculiarity of the Dickinson H₂⁺ wave function	Toshikatsu Koga and Hiroaki Sasaki
35-46	Self-consistent group calculations on a simple model for the photochemical α cleavage reaction of carbonyl compounds	Josef Schüle and Martin Klessinger
47-55	Calculation of coulomb integrals in molecules over an spd basis of STO	P. Hoggan and D. Rinaldi
57-62	Topological properties of the electronic density of CO-MgF₂ and OC-MgF₂ adducts	O. G. Stradella, S. A. Maluendes, E. A. Castro and A. H. Jubert
63-67	The structural stability principle and branching points on multidimensional potential energy surfaces	M. V. Basilevsky
69	Disilene, silysilyene and their cations	K. Somasundram, R. D. Amos and N. C. Handy

Volume 72, Number 2 / September 1987

71-91	Generalization of analytic energy derivatives for configuration interaction wave functions	Yoshihiro Osamura, Yukio Yamaguchi and Henry F. Schaefer
93-122	Correspondence between higher order energy derivative formalisms for restricted Hartree-Fock and correlated wavefunctions	Yoshihiro Osamura, Yukio Yamaguchi and Henry F. Schaefer
123-138	A data-oriented CI program system	F. Sasaki, K. Tanaka, T. Noro, M. Togasi and T. Nomura, et al.
139-148	A parallel architecture and programming language for quantum chemistry	James R. Savage
149-173	Strategies to vectorize conventional SCF-Cl algorithms	Nobuhiro Kosugi

Volume 72, Number 3 / October 1987

175-195	Theoretical study of reaction mechanisms for the ketonization of vinyl alcohol in gas phase and aqueous solution	Oscar N. Ventura, Agustí Lledós, Rosanna Bonaccorsi, Juan Bertrán and Jacopo Tomasi
197-205	A modification of Koopmans' theorem by imposition of the virial theorem in molecules	Rogério Custodio and Yuji Takahata
207-210	On the non-additivity of the basis set superposition error and how to prevent its appearance	István Mayer
211-222	CNDO-S²—a semiempirical SCF MO method for transition metal organometallics	Michael J. Filatov, Oleg V. Gritsenko and George M. Zhidomirov
223-228	MNDO calculations of systems containing hydrogen bonds	Alexander A. Voityuk and Andrey A. Bliznyuk
229-232	Isoelectronic changes in X-alpha theory using a Z-transition state approach	Venugopal K. Krishna Kumar and Kali D. Sen

Volume 72, Number 4 / November 1987

233-235	The impact of supercomputers on chemistry
237-251	Storage management strategies in large-scale quantum dynamics calculations	David W. Schwenke, Kenneth Haug, Donald G. Truhlar, Roland H. Schweitzer and John Z. H. Zhang, et al.
253-264	A vectorizable potential energy functional for reactive scattering	Ernesto Garcia, Luigi Ciccarelli and Antonio Laganà
265-276	The use of supercomputers for the variational calculation of ro-vibrationally excited states of floppy molecules	Brian T. Sutcliffe, Jonathan Tennyson and Steven Miller
277-289	Problems and prospects in the ab initio treatment of pure and defective crystals	Cesare Pisani and Roberto Dovesi
291-295	Application of a parallel computer system to polymer calculations	M. Bishop, D. Logan and J. P. J. Michels
297-301	Energy optimized Gaussian basis sets for the atoms Tl-Rn	Knut Faegri
303-318	Multi-reference-state perturbation theory for computation of potential-energy surfaces	Gabriel Hose
319-324	A comparison of techniques for embedding defect cluster calculations	A. J. Fisher
325-331	On the computation of molecular electronic affinities	Juan J. Novoa, Fernando Mota and Ana C. Ramirez

Volume 72, Numbers 5-6 / December 1987

333	Introduction	Josef Michl
335-336	Jaroslav Koutecký
337-345	Application of the many-body perturbation theory to normal saturated hydrocarbons in the localized representation	Ede Kapuy, Ferenc Bartha, Ferenc Bogár and Cornelia Kozmutza
347-361	A generalized restricted open-shell Fock operator	W. Daniel Edwards and Michael C. Zerner
363-371	Calculations of molecular polarizabilities using the Valence Effective Hamiltonian (VEH) method	Christian Barbier and Jean -Marie André
373-378	Treatment of anions in SINDO1	Rüdiger Iffert and Karl Jug
379-391	Toward a semiempirical density functional theory of chemical binding	Swapan K. Ghosh and Robert G. Parr
393-401	Local-density-functional approximation for exchange-correlation potential
403-409	Theoretical studies on excited states of Ne₂
411-432	Reducedab initio theoretical internuclear potentials of diatomic molecules	František Jenč and Bernd August Brandt
433-458	Charge density topological study of bonding in lithium clusters
459-474	Critically heterosymmetric biradicaloid geometries of of protonated Schiff bases
475-484	Angle-resolved thermal desorption of atoms from solid surfaces: one-phonon mechanism	Thomas B. Grimley
485-496	The effect of hydrogen chemisorption on titanium surface bonding	Pietro Cremaschi and Jerry L. Whitten
497-506	N-dimensional hydrogen atom in an external spherically symmetric field
507-517	Electrostatic potentials of some dibenzo-p-dioxins in relation to their biological activities	Jane S. Murray and Peter Politzer

Volume 73, Number 1 / January 1988

1-26	Systematics of bonding in non-icosahedral carbon clusters	P. W. Fowler, J. E. Cremona and J. I. Steer
27-42	Structure and properties of nonclassical polymers	Christo I. Ivanov, Nikolai Tyutyulkov, Gottfried Olbrich, H. Barentzen and Oscar E. Polansky
43-53	Full configuration interaction benchmark calculations for transition moments	Charles W. Bauschlicher and Stephen R. Langhoff
55-65	A gradient extremal walking algorithm	Poul Jørgensen, Hans Jørgen A. Jensen and Trygve Helgaker
67-78	Kinetic description of bimolecular reactions with low energy cross sections in dilute gases	Andrzej S. Cukrowski, Wolfgang Stiller and Rainer Schmidt
79	Announcement

Volume 73, Numbers 2-3 / March 1988

81-103	Clifford algebra and unitary group formulations of the many-electron problem	Josef Paldus and Bogumil Jeziorski
105-114	On the use of asymptotic expansions	Modris Gailitis and Harris J. Silverstone
115-122	Classical structures in modern valence bond theory	Roy McWeeny
123-134	Electronic structures of the S₂O and S₃ isomers: an ab initio CI study	Takayuki Fueno and Robert J. Buenker
135-145	Theoretical study of PO and PO⁻	Ludwik Adamowicz, Rodney J. Bartlett, Józef S. Kwiatkowski and Willis B. Person
147-154	On the Hartree-Fock approximation to the electronic structure of molecule in the intense radiation field and the strong vibronic coupling	Yoshihiro Asai, Tokio Yamabe and Kenichi Fukui
155-171	An ab initio study of the molecular structure and vibration-rotation spectrum of the triplet radical HCCN	Per -Åke Malmquist, Roland Lindh, Björn O. Roos and Stephen Ross
173-200	Origin and meaning of the Fermi contact interaction	Werner Kutzelnigg
201-206	Potential energy surface of the (H₂)₂ dimer: an MP2 study	Bohdan Schneider, Pavel Hobza and Rudolf Zahradník
207-219	A simple method for the calculation of π-bond orders in alternant hydrocarbons	Tomislav P. Živković
221-228	Symmetry and periodicity of potential surfaces: a test for multicenter interactions	Paul G. Mezey
229-232	Electrostatic sums for polymer chains	M. L. Glasser
233-246	Composition as a method for data reduction: application to carbon-13 NMR chemical shifts	Milan Randić and Nenad Trinajstić

Volume 73, Number 4 / April 1988

247-277	Permutation representations in molecular symmetry	Gerhard Fieck
279-289	Ab initia MO calculation in terms of localized orbitals of the ¹⁴N electric field gradient in nitriles	Yosslen Aray, Roberto Gomperts, Juan Saavedra, Cristina Urdaneta and Juan Murgich
291-306	On expectation value calculations of one-electron properties using the coupled cluster wave functions	Jozef Noga and Miroslav Urban
307-316	Counterpoise estimates of the BSSE in the evaluation of protonation energies	Otilia Mó, José Luis G. Paz and Manuel Yáñez
317-322	Systematic regularities of molecular SCF energies	Evi Honegger

Volume 73, Numbers 5-6 / September 1988

323-336	Overlap integrals of B functions	E. Joachim Weniger and E. Otto Steinborn
337-364	Extended Hartree-Fock (EHF) theory of chemical reactions	K. Yamaguchi, Y. Takahara, T. Fueno and K. N. Houk
365-382	Renormalized Rayleigh-Schrödinger perturbation theory	Edward R. Vrscay
383-391	Studies in the paired orbital method	Ruben Pauncz
393-403	An approximate frozen core approach to valence only molecular calculations	S. Polezzo and P. Fantucci
405-418	Broken orbital symmetry and the description of valence hole states in the tetrahedral [CrO₄]²⁻ anion	R. Broer and W. C. Nieuwpoort
419-423	On the Fe-CO molecule	C. Barbier, G. Berthier, A. Daoudi and M. Suard
425-435	Molecules with holes	George G. Hall
437-448	The conjugated circuits model	Helmut Vogler and Nenad Trinajstić
449-458	On the electronic band structure of periodic β-pleated sheet polypeptides in the presence of water and ions	C. -M. Liegener, P. Otto, Runsheng Chen and J. Ladik
459-465	Application of 2-point Padé approximants to the ground state of the 2-dimensional hydrogen atom in an external magnetic field	Barry G. Adams

Volume 74, Number 1 / July 1988

1-10	Anab initio pair potential for the interaction between a water molecule and a formate ion	Kersti Hermansson, George C. Lie and Enrico Clementi
11-22	Ab initio pair potentials for the ionic lithium-formate system	Kersti Hermansson, George C. Lie and Enrico Clementi
23-38	Intramolecular energy transfer in water	George G. Hall and Hideharu Nobutoki
39-54	Convergent perturbation studies in screened coulomb potential systems: a high precision numerical algorithm via Laguerre basis set	M. Demiralp, N. A. Baykara and H. Taşeli
55-62	Topological hamiltonian spectra of polycyclic benzenoid hydrocarbons	J. Cioslowski and O. E. Polansky
63-73	Symmetry and equivalence restrictions in electronic structure calculations	Charles W. Bauschlicher and Peter R. Taylor
75-82	On the use of cavity models to describe muonium in diamond, silicon and germanium	T. A. Claxton and G. G. Hall
83	Book review	P. Hobza
84	Announcements

Volume 74, Number 2 / August 1988

85-99	Application of a dynamic method of minimisation in the study of reaction surfaces	Colin M. Smith
101-110	On the counterpoise correction for the basis set superposition error in large systems	J. A. Sordo, S. Chin and T. L. Sordo
111-122	Graph edge colorings and their chemical applications	Krishnan Balasubramanian
123-135	Tunnelling and reaction path curvature effects in the isomerization of the methoxy radical	Susan M. Colwell
137-150	MINDO/SR calculations of nickel surface properties as a function of hydrogen coverage	Fernando Ruette and George Blyholder
151-155	Numerical Hartree-Fock and MCSCF calculations on diatomic copper: calibration of basis sets	Harry Partridge, Kent W. Richman and E. A. McCullough
157-163	Effect of the orientation of coordinated water molecules on the electronic structure of trans halo-aquo complexes: application to TiCl₂(H₂O)₄⁺ and VCl₂(H₂O)₄⁺	M. A. Makhyoun
165-166	Book review	C. K. Jørgensen

Volume 74, Number 3 / September 1988

167-184	Model studies of the chemisorption of hydrogen and oxygen on nickel surfaces	Itai Panas, Per Siegbahn and Ulf Wahlgren
185-194	Electric properties of the chloride ion	Vladimir Kellö, Björn O. Roos and Andrzej J. Sadlej
195-208	Theoretical studies on quinones I. The structure of p-benzoquinone and two of its excited triplet states	John R. Ball and Colin Thomson
209-217	Violation of Hund's rule in the lowest excited singlet-triplet pairs of dicyclohepta[cd,gh]pentalene and dicyclopenta[ef,kl]heptalene	Azumao Toyota
219-228	On the relationship between crystal quantum numbers and irreducible representations of point groups	W. Beeckman and J. Goffart
229-235	Extended-Hückel parameters for third-row transition metals	Rainer Jostes
237	Book review	N. M. Kostić
238	Second announcement

Volume 74, Number 4 / October 1988

239-249	Radial dependence of exterior electron distributions of molecular orbitals	Koichi Ohno
251-258	Chemisorption on inverse-supported catalysts: H-ZnO/Ni	Wing-ki Liu and Sydney George Davison
259-267	Ab initio study of the methyl internal rotation and aldehyde hydrogen wagging of thioacetaldehyde in the X¹A′ and a³A″ states	Yves G. Smeyers, A. Niño and M. N. Bellido
269-274	Complete error potential	A. Laforgue and P. Guérin
275-288	Minimal requirements for approximate wavefunctions of molecules	Z. B. Maksić and S. Supek
289-298	Model study of the relaxation accompanying adsorption of atomic hydrogen on the Li(100) cluster surface	J. Fišer, J. Vojtík and E. Penders-Vaňková
299-309	The conflict between hole delocalisation and static plus dynamic polarisation in molecular cations: illustration on Mg_n⁺ clusters	G. Durand, J. P. Daudey and J. P. Malrieu
311-322	Effect of vibrational excitation of HBr on the H+HBr abstraction and exchange reactions	Jozef Tiňo, Ján Urban and Viliam Klimo
323-330	The complete symmetrization of quantum operators: new thoughts on an old problem	André Julg
331-337	Instability and (2×1) reconstruction of Si(001) and (111) surfaces: a simple approach	M. Tomášek
339-348	Origin and information content of the compensation effect	H. J. Kreuzer and N. H. March

Volume 74, Number 5 / November 1988

349-361	Conjugated circuit theory for graphite	G. E. Hite, T. P. Živković and D. J. Klein
363-379	A CASSCF study of the singlet-singlet and triplet-triplet spectroscopy of naphthalene	J. Mauricio, O. Matos and Björn O. Roos
381-402	A new method for the direct calculation of resonance parameters with application to the quasibound states of the H₂X¹Σ_g⁺ system	David W. Schwenke
403-414	Dynamics of H+O₂ collisions on anab initio potential energy surface	Ju Guan-zhi, Feng Da-cheng, Cai Zheng-ting and Deng Chong-hao
415-428	The structure and harmonic vibrational frequencies of the weakly bound complexes formed by HF with CO, CO₂ and N₂O	Ian L. Alberts, Nicholas C. Handy and Emmanuel D. Simandiras
429-430	Book review	Klaus Ruedenberg

Volume 74, Number 6 / December 1988

431-444	Dynamic polarizabilities and Rydberg states of open shell atomic systems	P. K. Mukherjee, K. Ohtsuki and K. Ohno
445-461	All-valence-electron and transition density matrix calculations of the electronic spectra of [2.2]paracyclophanequinones	Antoni K. Wisor and Leszek Czuchajowski
463-478	Theoretical studies on the ionization potential of interacting atoms at large separations	Yoshihiro Mizukami and George G. Hall
479-491	The atomic states of nickel	Charles W. Bauschlicher, Per Siegbahn and Lars G. M. Pettersson
493-511	Vibrational partition functions for H₂O derived from perturbation-theory energy levels	Alan D. Isaacson and Xing -Guo Zhang

Volume 75, Number 1 / January 1989

1-10	Theoretical investigation of next neighbour interactions and ring strain in linear and monocyclic phosphanes	Heinz Schiffer, Reinhart Ahlrichs and Marco Häser
11-32	The classification of tensor surface harmonic functions for clusters and coordination compounds	Roy L. Johnston and D. Michael P. Mingos
33-52	Semiclassical analysis of Hénon-Heiles coupled oscillators: quasi-periodic and chaotic quantum behavior and the resonance model of unimolecular decay	Vincenzo Aquilanti, Simonetta Cavalli and Gaia Grossi
53-65	On the many-body contributions to the interaction polarisability and hyperpolarisability of He_n	John Waite and Manthos G. Papadopoulos
67-80	Quantum theory of chemical bond formation processes in condensed systems: studies towards exploration of electrochemical dark and photoprocesses on semiconductors	C. Engler, E. Rabe, H. Schultz and W. Lorenz

Volume 75, Number 2 / March 1989

81-98	Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF, (NO)₂ and FNNF and the transition state structure for FNNF cis-trans isomerization	Timothy J. Lee, Julia E. Rice, Gustavo E. Scuseria and Henry F. Schaefer
99-110	A theoretical study of structure and bonding of chlorinated silaethanes and 1,3-disilapropanes	Heinz Schiffer and Reinhart Ahlrichs
111-127	Configuration-interaction energy derivatives in a fully variational formulation	Trygve Helgaker and Poul Jørgensen
129-141	Perturbative corrections to basis incompleteness in molecular SCF calculations	Carl S. Ewig, Lidia Smentek-Mielczarek and B. Andes Hess
143-159	A comparison of the on-top dissociation of H₂ on Ni(100) and Cu(100)	Per Siegbahn, Margareta Blomberg, Itai Panas and Ulf Wahlgren
161-162	Announcements

Volume 75, Number 3 / May 1989

163-172	Electronic structures of the boron cage molecules B₄H₄, B₄Cl₄ and B₄F₄	David J. Swanton and Reinhart Ahlrichs
173-194	Energy-adjusted pseudopotentials for the rare earth elements	M. Dolg, H. Stoll, A. Savin and H. Preuss
195-222	Electronic structure of azidomyoglobin and associated magnetic and hyperfine properties	Santosh K. Mishra, J. N. Roy, K. C. Mishra and T. P. Das
223-232	Rapidly converging threshold value calculations in screened coulomb potential systems: Critical values of the screening parameter for the Yukawa case	Metin Demiralp
233-245	Conformational studies of p-t-butylcalix(4)arene and its toluene complex	Heon Hong Minn, Suk-Kyu Chang and Kyoung Tai No

Volume 75, Number 4 / July 1989

247-260	Self-consistent-field variational approach to the interaction between a polymer and a small molecule	Yuriko Aoki, Akira Imamura and Keiji Morokuma
261-270	Oxygen-induced next-nearest neighbour effects on the C_1s-levels in polymer XPS-spectra	Robert J. Meier and A. P. Pijpers
271-278	Molecular geometries from spin Hamiltonian calculations through simultaneous optimization of geometry and wave function	Jerzy Cioslowski
279-297	Stability and reactivities based on moment analysis	Y. Jiang and H. Zhang
299-306	Theoretical study of the calcium dication hydrates	R. E. Cachau, H. O. Villar and E. A. Castro
307-319	Normal mode calculation and IR band assignments of A-type zeolite	Kyoung Tai No, Byung Hee Seo and Mu Shik Jhon
321	A CASSCF and CCI study of the formation of the Ni₂(C₂H₄) complex	Per -Olof Widmark and Björn O. Roos

Volume 75, Number 5 / September 1989

323-331	Test applications of a new SCF method for excited states	Renato Colle, Alessandro Fortunelli and Oriano Salvetti
333-352	Discrete characterization of cross-sections of molecular surfaces	Gustavo A. Arteca and Paul G. Mezey
353-368	Monte Carlo study of electron correlation functions for small molecules	Zhiwei Sun, Peter J. Reynolds, R. Kent Owen and William A. Lester
369-387	Pseudopotential study of the rare earth monohydrides, monoxides and monofluorides	M. Dolg and H. Stoll
389-400	P-V matrix and enumeration of Kekulé structures	He Wenjie and He Wenchen

Volume 75, Number 6 / November 1989

401-416	A string model for the chemical reaction coordinate in static external fields	Akitomo Tachibana, Masahiko Koizumi, Masatoshi Murashima and Tokio Yamabe
417-424	Two-electron atomic wave functions which satisfy proportionality relations between one-and two-electron moments	Toshikatsu Koga
425-432	Orbitals that minimize the variance	D. Filberg and H. Kleindienst
433-446	The structures of HCOO⁻, CH₃COO⁻, C₂H₅COO⁻ and CH₃O⁻ in gas phase and in crystal structure by ab initio and resonance theory	M. Masamura
447-460	Gradient extremals and valley floor bifurcations on potential energy surfaces	Wolfgang Quapp
461-474	Intraframework potential energy function of zeolites
475-480	Ab initio studies of nuclear quadrupole couplings in N₂H₂ and NH₃ molecules	Girindra Prasad, Aditi Lal and P. Chandra
481-484	Rotation procedure in intrinsic reaction coordinate calculations	Chen Zhixing
485	Announcement

Volume 76, Number 1 / January 1989

1-5	Approximate calculation of the matrix elements of Coulomb and exchange operators for the “core” electrons of the atoms In through Xe	Raffaele Montagnani and Oriano Salvetti
7-31	Molecular vibrations in a gradient extremal path	Norihiro Shida, Jan E. Almlöf and Paul F. Barbara
33-46	A CASSCF-CI study of the coordination of ethylene with iron	Per -Olof Widmark and Björn O. Roos
47-51	Series analysis methods in enumeration of chemical isomers	Jerzy Cioslowski
53-64	A theoretical characterization of the structure formation enthalpy, and fluzional behaviour of B₂H₆ and AlBH₆	Vincenzo Barone and Camilla Minichino
65-70	An extension of the Coulson-Rushbrooke-Longuet-Higgins theorem	Stojan Karabunarliev and Nikolay Tyutyulkov
71	Announcement

Volume 76, Number 2 / March 1989

73-84	Gaussian basis sets for calculation of spin densities in first-row atoms	Daniel M. Chipman
85-94	Numerical computation of the electrostatic interaction energy between methanol and the dyad water-imidazole	Dominique Dehareng, Georges Dive, Josette Lamotte-Brasseur and Jean-Marie Ghuysen
95-111	An efficient first-order CASSCF method based on the renormalized Fock-operator technique	U. Meier and V. Staemmler
113-124	Analytic expression of the second derivatives of electronic energy for full configuration interaction wave functions	Yoshihiro Osamura
125-135	Theoretical study of the borane and diborane positive ions	M. Sana, G. Leroy and Ch. Henriet
137-145	Quantum simulation of vibration states and Franck-Condon overlap in non-separable potentials	W. Lorenz and O. Heitzsch
147	Symmetry-adapted integral derivatives	Peter R. Taylor
149-152	Book reviews	Nenad Trinajstić and Dines Christen

Volume 76, Number 3 / May 1989

153-171	Study of the origin of subspectrality in molecular graphs	Jerry Ray Dias
173-185	A quantum chemical study of the hydrogen bonding in the CO₂⋯HF and N₂O⋯HF complexes	Joanna Sadlej and Björn O. Roos
187-193	An efficient two-electron integral transformation for vector-concurrent computer architectures	Charles W. Bauschlicher
195-209	Combined bond-polarization basis sets for accurate determination of dissociation energies	J. M. L. Martin, J. P. François and R. Gijbels
211-212	Book reviews	T. Hoffmann-Ostenhof, P. Schuster and K. Schwarz

Volume 76, Number 4 / July 1989

213-225	A method of incorporating quadruple correction in the scheme of multi-reference singly and doubly excited configuration interaction — a CSF based coupled pair approximation	Kiyoshi Tanaka, Takeo Sakai and Hidemi Terashima
227-245	A numerically stable procedure for calculating Møller-Plesset energy derivatives, derived using the theory of Lagrangians	Trygve Helgaker, Poul Jørgensen and Nicholas C. Handy
247-268	Subduction of coset representations	Shinsaku Fujita
269-284	Symmetry functions adapted to the subgroup chain U(7) ⊃ SO(7) ⊃ G₂ ⊃ SO(3) ⊃ G	Wen Zhenyi, Wang Yubin, Dou Yusheng and Liu Zhaomeng
285-289	Calculation of the deuterium electric field gradients in HD and LiD using a variation-perturbation method with a Gaussian basis set	Hae-Won Kim, James O. Jensen and Hendrik F. Hameka
291-293	The relation of directly bonded C-H coupling constants to s-characters revisited	Victor M. S. Gil
295	Announcement

Volume 76, Number 5 / September 1989

297-313	Decomposition of the interaction energy between metal cations and water or ammonia with inclusion of counterpoise corrections to the interaction energy terms	Roberto Cammi, Hans-Jörg Hofmann and Jacopo Tomasi
315-329	Exact dimer statistics and characteristic polynomials of cacti lattices	Haruo Hosoya and Krishnan Balasubramanian
331-351	Solution of the generalized eigenvalue equation perturbed by a generalized low rank perturbation	Tomislav P. Živković
353-371	A systematic treatment of three-dimensional quantum mechanical reaction coordinates	Norman M. Witriol and Gary H. Herling
373-375	Density functional theory calculations of one electron Rydberg states in Li atom	M. B. Viswanath and K. D. Sen

Volume 76, Number 6 / November 1990

377-390	Comparison of potential energy maps and molecular shape invariance maps for two-dimensional conformational problems	Gustavo A. Arteca, Gerard A. Heal and Paul G. Mezey
391-410	Relativistic perturbation theory of chemical properties	A. Rutkowski and W. H. E. Schwarz
411-422	Theoretical analysis of the internal rotation and determination of molecular structures of HSSH, HSSF and FSSF	C. Cárdenas-Lailhacar and A. Toro-Labbé
423-435	Reaction graphs and a construction of reaction networks	Jiří Pospíchal and Vladimír Kvasnička
437-450	On subspectral problem—benzenoid hydrocarbons with common eigenvalues ±1	Y. -S. Jiang and G. -Y. Chen

Volume 77, Number 1 / January 1990

1-15	Enhanced Li⁺ binding energies of some azines: a molecular orbital study	Manuel Alcamí, Otilia Mó, José Juis G. de Paz and Manuel Yáñez
17-28	An energy criterion for determiningd orbital contribution to adsorbate bonding to a transition metal: CO/Fe₁₂	George Blyholder and Michael Lawless
29-37	Direct evaluation of one-electron properties in coupled cluster methods	Miroslav Urban, Geerd H. F. Diercksen, Andrzej J. Sadlej and Jozef Noga
39-56	Semiempirical study of electronic and bonding properties of iron silicide clusters	Leonardo J. Rodríguez, Fernando Ruette, Germán R. Castro, Eduardo V. Ludeña and Antonio J. Hernández
57-60	Isoelectronic changes in energy of quark atoms and molecules via the Levy equation	K. D. Sen and Jorge M. Seminario
61-62	Book reviews	W. Kutzelnigg and W. H. E. Schwarz

Volume 77, Number 2 / March 1990

63-84	Multi-exponential unimolecular rate formulae	S. R. Vatsya and H. O. Pritchard
85-109	The dynamical crystal field model of selective vibronic coupling in d-d spectra	A. Ceulemans and N. Bongaerts
111-122	Configuration interaction calculations on the propane radical cation, C₃H₈⁺	Sten Lunell, David Feller and Ernest R. Davidson
123-141	Energy-adjustedab initio pseudopotentials for the second and third row transition elements	D. Andrae, U. Häußermann, M. Dolg, H. Stoll and H. Preuß

Volume 77, Number 3 / May 1990

143-162	Constant-isomer benzenoid series and their topological characteristics	Jerry Ray Dias
163-190	Electron energy level crossings in the time-dependent Born-Oppenheimer approximation	George A. Hagedorn
191-205	Contracted well-tempered Gaussian basis sets in SCF calculations on the ground and excited electronic states of neutral and ionized diatomic molecules containing first-row atoms	M. Klobukowski, T. W. Dingle and S. Huzinaga
207-212	On the accuracy of correlation energy calculated by the correlation factor method: first- and second-row atoms	Emilio San-Fabián, José Pérez-Jordá and Federico Moscardó

Volume 77, Number 4 / July 1990

213-223	A quantified resonance theory and its relation with MO — excited state behaviour of conjugated hydrocarbons and heteroconjugate molecules	Yang Pipeng
225-237	Phase-space dynamics and quantum mechanics	Walter J. Deal
239-251	Dipole Cauchy moments of the atoms H through Ar
253-261	Bulk properties from finite-cluster calculations
263-279	The calculation of the dipole moments of NiH, TiO, and FeO	Charles W. Bauschlicher, Stephen R. Langhoff and Andrew Komornicki
281-287	Gradient optimization of polarization exponents inab initio MO calculations on H₂SO → HSOH and CH₃SH → CH₂SH₂	Miquel Solà, Carlos Gonzalez, Glauco Tonachini and H. Bernhard Schlegel
289-290	Book review	R. Fournier

Volume 77, Number 5 / September 1990

291-306	Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
307-321	Enumeration of non-rigid molecules by means of unit subduced cycle indices	Shinsaku Fujita
323-331	Theoretical study of the⁶Σ⁺,⁶Π, and⁴Σ⁺ van der Waals states of NO	Harry Partridge, Charles W. Bauschlicher and Stephen R. Langhoff
333-341	Predissociation lifetime of the 1σ_g²2σ_g diabatic state of He₂⁺: a one-channel approach	Aristophanes Metropoulos
343-357	MRINDO/S-CI calculation on the electronic spectra of higher azines	R. S. Prasad and B. N. Rai

Volume 77, Number 6 / November 1990

359-367	Computational analysis of some possible initial steps in the unimolecular thermal decompositions of 1,3-diazacyclobutane and its 1,3-dinitramine derivative	Michael Grodzicki, Jorge M. Seminario and Peter Politzer
369-382	Chemical species conversion in condensed systems or at interfaces: quantum and classical regime of anharmonic Franck-Condon transitions	H. Schultz, C. Engler and W. Lorenz
383-394	Theoretical thermochemistry of some LiXH_n and BeXH_n compounds	Michel Sana and Georges Leroy
395-407	Optical properties of perturbed NO₂⁻ ions in KNO₂ doped NaNO₂ single crystals	Carola Kryschi
409-413	A note on the electronic structure of O₂⁻	Knut J. Børve and Per E. M. Siegbahn

Volume 78, Number 1 / January 1990

1-9	Isomorphic electron orbitals for vibronic flexibility in a cyclopropenyl radical molecular device	Akitomo Tachibana, Yoshihiro Asai, Shogo Ikeuchi, Shigeru Ishikawa and Tokio Yamabe
11-24	An approximate relation between Wigner-Seitz-type one-electron Hamiltonians and complete Hamiltonians for molecules and solids	Ryotaro Irie
25-30	The estimation of electron affinities fromab initio 1s orbital energies	Kenneth J. Tupper, Ernest R. Davidson and Joseph J. Gajewski
31-43	Generators of the character tables of generalized wreath product groups	K. Balasubramanian
45-63	Application of coset representations to the construction of symmetry adapted functions	Shinsaku Fujita

Volume 78, Number 2 / March 1990

65-128	Coupled cluster approaches with an approximate account of triexcitations and the optimized inner projection technique
129-131	Calculation of the maximum bond order	Chang-Guo Zhan, Qiong-Lin Wang and Fang Zheng

Volume 78, Number 3 / May 1990

133-163	Ab initio studies of internal rotation barriers and vibrational frequencies of (C₂H₂)₂, (CO₂)₂, and C₂H₂-CO₂	Richard G. A. Bone and Nicholas C. Handy
165-173	Charge and radial correlations in helium and helium-like atoms	Toshikatsu Koga and Shôji Aoki
175-187	A comparison of variational and non-variational internally contracted multiconfiguration-reference configuration interaction calculations	Hans-Joachim Werner and Peter J. Knowles
189-201	Molecular electric properties in electronic excited states: multipole moments and polarizabilities of H₂O in the lowest¹B₁ and³B₁ excited states	Miroslav Urban and Andrzej J. Sadlej
203-209	An MNDO study of the electrophilic aromatic substitution on trifluorobenzenes	Jan Hrušák

Volume 78, Number 4 / July 1991

211-230	Stationary points on the aminomethanol potential energy surface	B. D. El-Issa and R. N. Budeir
231-239	Utilization of ‘pseudo-lattice symmetry’ in cluster calculations	John D. Head and Ian P. Dillon
241-246	On the dynamics of free-radical disproportionation reactions	DeLin Shen and H. O. Pritchard
247-266	Energy-adjustedab initio pseudopotentials for the second and third row transition elements: Molecular test for M₂ (M=Ag, Au) and MH (M=Ru, Os)	D. Andrae, U. Häußermann, M. Dolg, H. Stoll and H. Preuß
267-269	Some valence bond calculations for H₂ with 1s and 2p basis sets	Richard D. Harcourt
271-280	Ab initio study of the conformational equilibrium of ethylene glycol	Benedito J. Costa Cabral, Lidia M. P. C. Albuquerque and Fernando M. S. Silva Fernandes
281-285	Use of the chemical potential to improve energies from approximate wave functions	Ralph G. Pearson

Volume 78, Numbers 5-6 / September 1991

287-326	The ring opening of cyclopropylidene to allene: global features of the reaction surface	P. Valtazanos, S. T. Elbert, S. Xantheas and K. Ruedenberg
327-363	The ring opening of cyclopropylidene to allene and the isomerization of allene:ab initio interpretation of the electronic rearrangements in terms of quasi-atomic orbitals	S. Xantheas, P. Valtazanos and K. Ruedenberg
365-395	The ring opening of cyclopropylidene to allene: key features of the accurate reaction surface	S. Xantheas, S. T. Elbert and K. Ruedenberg
397-416	The ring opening of substituted cyclopropylidenes to substituted allenes: the effects of steric and long-range electrostatic interactions	Petros Valtazanos and Klaus Ruedenberg

Volume 79, Number 1 / January 1991

1-42	The automated solution of second quantization equations with applications to the coupled cluster approach	Curtis L. Janssen and Henry F. Schaefer
43-52	The evaluation of matrix elements for non-canonical Weyl tableau basis states adapted toU(n₁+n₂)⊃U(n₁)×U(n₂)
53-63	The evaluation of matrix elements for non-canonical Weyl tableau basis states adapted toU(n₁+n₂)⊃U(n₁)×U(n₂)
65-79	Reaction and chemical distances and reaction graphs	Vladimír Kvasnička, Jiří Pospíchal and Vladimír Baláž

Volume 79, Number 2 / March 1991

81-92	A restricted active space (RAS) SCF study of the lifetime of theA³Π state of OH⁺	Manuela Merchán, Per-Åke Malmqvist and Björn O. Roos
93-103	Computation of electronic transition moments: the length versus the velocity representation	Charles W. Bauschlicher and Stephen R. Langhoff
105-114	Anab initio study of the molecules P₂O and P₂O⁺	Fernando R. Ornellas and Adélia J. A. Aquino
115-122	Exploiting non-abelian point group symmetry in direct two-electron integral transformations	Marco Häser, Jan Almlöf and Martin W. Feyereisen
123-140	Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
141-152	Polarization correction to the electrostatic potential at the CNDO and theab initio level. Influence of the basis set expansion	D. Dehareng, G. Dive and J. M. Ghuysen

Volume 79, Numbers 3-4 / May 1991

153	Foreword	Donald G. Truhlar
153-154	Preface	Antonio Laganà
155-167	Parallel computer architectures: state of the art and trends	Domenico Laforenza
169-174	Designing portable parallel software for linear algebra	P. R. Amestoy, M. J. Daydé and I. S. Duff
175-182	Massively parallel high-energy time-dependent wave-packet calculations	David Chasman, Robert J. Silbey and Michael Eisenberg
183-190	Computation of cross sections for the F+H₂(v=0,j=0) → FH(v′j)+H reaction by the hyperspherical method	J. M. Launay
191-198	Li + HCl RIOSA cross section calculations on parallel computers	Antonio Aguilar, Xavier Gimenez, J. M. Lucas, Osvaldo Gervasi and Antonio Laganà
199-213	Benchmark studies of the BCRLM reactive scattering code: Implications for accurate quantum calculations	Edward F. Hayes, Zareh Darakjian and Robert B. Walker
215-224	A truncation/recoupling method for eigenvalues and eigenvectors ideal for parallel computation	Joel M. Bowman and Bela Gazdy
225-239	Quantum chemical reaction dynamics on a highly parallel supercomputer	Yi-Shuen Mark Wu, Steven A. Cuccaro, Paul G. Hipes and Aron Kuppermann
241-269	Variational reactive scattering calculations: computational optimization strategies	David W. Schwenke, Steven L. Mielke and Donald G. Truhlar
271-281	Propagation in hyperspherical coordinates	Jan Linderberg
283-296	Discrete analogs of spherical harmonics and their use in quantum mechanics: The hyperquantization algorithm	Vincenzo Aquilanti, Simonetta Cavalli and Gaia Grossi
297-311	On the role of parallel architecture supercomputers in time-dependent approaches to quantum scattering	David K. Hoffman, Omar A. Sharafeddin, Donald J. Kouri, Michael Carter and Naresh Nayar, et al.
313-322	Time-dependent quantum dynamics of reactive scattering and the calculation of product quantum state distributions — A study of the collinear F+H₂(v=0) → HF(v′)+H reaction	C. Clay Marston, Gabriel G. Balint-Kurti and Richard N. Dixon
323-333	D+D₂ Quasiclassical rate constant calculations on parallel computers	Antonio Laganà, Ernesto Garcia, Osvaldo Gervasi, Ranieri Baraglia and Domenico Laforenza, et al.
335-336	Book reviews	Ivan Gutman and W. Kutzelnigg
336	Announcement

Volume 79, Number 5 / September 1991

337-347	A parallel version of ARGOS: A distributed memory model for shared memory UNIX computers	Robert J. Harrison and Rick A. Kendall
349-360	Vibronic intensities in the electronic spectra of transition metal complex ions VIII: Vibrational coordinates for octahedral ions and their application to the⁴A_2g ↔²E_g transition of the MnF₆²⁻ ion	R. Acevedo, G. Diaz, S. O. Vasquez and C. D. Flint
361-372	Some investigations of the MP2-R12 method	Michael J. Bearpark, Nicholas C. Handy, Roger D. Amos and Paul E. Maslen
373-375	Approximate sizes of monoatomic negative ions with fractional nuclear charge using electrostatic potentials	N. Rajani and K. D. Sen
377-378	Some remarks on the maximum bond order	I. Mayer
379-387	Similarity and complexity of the shapes of square-cell configurations	Frank Harary and Paul G. Mezey

Volume 79, Number 6 / November 1991

389-401	Orbital localization in transition metal molecules	Marten A. Buijse and Evert Jan Baerends
403-411	On a resonance energy model based on expansion in terms of acyclic moments: Exact results	Darko Babic, Ante Graovac and Ivan Gutman
413-418	Oxygen chemisorption on metal surfaces using the cluster model: Basis set effects	Ulf Wahlgren, Per Siegbahn and Jan Almlöf
419-432	Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
433-434	Book reviews	W. Kutzelnigg

Volume 80, Number 1 / January 1991

1-17	Semiempirical valence-electron calculations of excited state geometries and vibrational frequencies	M. Klessinger, T. Pötter and Ch. v. Wüllen
19-27	Potential energy surface for the Pd-H₂ system: Comparison with matrix isolation experiments	Octavio Novaro and Cristina Jarque
29-50	A mathematical model of the logical structure of chemistry. A bridge between theoretical and experimental chemistry and a general tool for computer-assisted molecular design
51-62	A mathematical model of the logical structure of chemistry. A bridge between theoretical and experimental chemistry and a general tool for computer-assisted molecular design
63-70	A representation of the exchange operator useful for large molecules	Renato Colle and Oriano Salvetti

Volume 80, Numbers 2-3 / March 1991

71-79	Coupled-cluster theory in atomic physics and quantum chemistry
81-89	Origins of the Coupled Cluster Method	Hermann Kümmel
91-94	Origins of coupled cluster technique for atoms and molecules	Jiří Čížek
95-148	An overview of coupled cluster theory and its applications in physics	R. F. Bishop
149-179	Independent-cluster methods as mappings of quantum theory into classical mechanics	Jouko S. Arponen
181-205	A coupled-cluster study of the ground-state energy and properties of an anisotropic quantum spin lattice model exhibiting antiferromagnetism in various phases	R. F. Bishop, J. B. Parkinson and Yang Xian
207-214	Quantum electrodynamic effects in atomic structure	Paul Indelicato and Peter J. Mohr
215-219	Application of open-shell coupled cluster theory to the ground state of GaAs	Gustavo E. Scuseria
221	Announcement	Alberte Pullman

Volume 80, Numbers 4-5 / July 1991

223-243	Method of moments approach and coupled cluster theory	Karol Jankowski, Josef Paldus and Piotr Piecuch
245-255	Spline calculations of the photoionization oscillator strengths of H₃⁺	John C. Morrison, C. Bottcher and G. Bottrell
257-288	Calculations of the parity non-conserving 6s → 7s transition in caesium	Steven A. Blundell, Adam C. Hartley, Zuwei Liu, Ann-Marie Mårtensson-Pendrill and J. Sapirstein
289-305	A holomorphic representation approach to the regularization of model field theories in coupled cluster form	Jouko S. Arponen and Raymond F. Bishop
307-319	Application of the coupled-cluster theory to atomic frequency-dependent polarizabilities	Z. W. Liu and H. P. Kelly
321-334	Performance of single-reference coupled-cluster methods for quasidegenerate problems: The H₄ model	S. A. Kucharski, A. Balková and Rodney J. Bartlett
335-348	A Hilbert space multi-reference coupled-cluster study of the H₄ model system	A. Balková, S. A. Kucharski, L. Meissner and Rodney J. Bartlett
349-386	Error analysis and improvements of coupled-cluster theory	Werner Kutzelnigg
387-405	Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations	Stanislaw A. Kucharski and Rodney J. Bartlett
407-425	Restricted Hartree-Fock and unrestricted Hartree-Fock as reference states in many-body perturbation theory: a critical comparison of the two approaches	Petr Čársky and Ivan Hubač

Volume 80, Number 6 / November 1991

427-439	The Fock space coupled cluster method: theory and application	Uzi Kaldor
441-467	Aspects of separability in the coupled cluster based direct methods for energy differences	Debasis Mukhopadhyay, Saroj Mukhopadhyay, Rajat Chaudhuri and Debashis Mukherjee
469-482	Multireference coupled cluster theory in Fock space
483-507	Fock-space coupled-cluster method
509	Erratum

Volume 81, Numbers 1-2 / January 1991

1-20	Dimensional scaling and the quantum mechanical many-body problem	J. Avery, D. Z. Goodson and D. R. Herschbach
21-30	Marginal electron density and density-difference functions	Toshikatsu Koga, Kotomi Sano and Tetsuya Morita
31-43	Intermolecular vibronic coupling and energy transfer in a flat molecular aggregate	Renato E. Varas and Jorge Ricardo Letelier
45-63	Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
65-78	Gradient corrections to the Hartree-Fock-Slater exchange and their influence on bond energy calculations	Vincenzo Tschinke and Tom Ziegler
79-93	A measure of roughness of cross sections of molecular surfaces	Gustavo A. Arteca and Paul G. Mezey
95-103	Quantum-chemical definition of the atomic valence in molecules and crystals	R. A. Evarestov and V. A. Veryazov

Volume 81, Number 3 / May 1991

105-123	Analysis of the π-electronic structure of infinitely large networks
125-138	Constant-isomer benzenoid series and their polyradical subsets	Jerry Ray Dias
139-155	Relativistic bond lengthening of UO₂²⁺ and UO₂	E. M. van Wezenbeek, E. J. Baerends and J. G. Snijders
157-168	Charge transfer and curve crossings in the [BeH₂O]²⁺ system	Maurizio Cossi and Maurizio Persico
169-183	Derivation and pilot application of a scheme for intermediate Hamiltonians in Fock space	S. Koch

Volume 81, Numbers 4-5 / July 1992

185-199	Topological analysis of five-vertex clusters of group IVA elements	Shyi-Long Lee
201-222	Intermediate neglect of differential overlap spectroscopic studies on lanthanide complexes
223-235	Ab initio studies of the low-lying states of BeO	Jun Irisawa and Suehiro Iwata
237-244	The evaluation of the eighth moment for benzenoid graphs	Svetlana Marković
245-254	Structure and electronic structure of [(CF₃)₂PN]₂NVCl₂, a molecule involving a planar six-membered ring (N₃P₂V)	Michael Ehrig and Reinhart Ahlrichs
255-268	Ab initio molecular orbital calculations of the infrared spectra of hydrogen-bonded complexes of water, ammonia and hydroxylamine
269-279	Constant-isomer series of benzenoid hydrocarbons	Sven J. Cyvin
281-290	Influence of the counterpoise correction on the optimized relative degrees of freedom in the H-bonded complex water-formamide	D. Dehareng, G. Dive and J. M. Ghuysen
291-301	A theoretical study on the hyperfine coupling constant of the radical cations of aliphatic ethers	Takamasa Momose
303-318	Proton transfer in the water dimer catalyzed by doubly charged cations (Zn⁺², Be⁺², and Mg⁺²)
319-327	Differential density matrix overlap: an index for assessment of electron correlation in atoms and molecules	Jerzy Cioslowski
329-337	Phase-space dynamics and quantum mechanics	Jens Peder Dahl
339-354	Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties

Volume 81, Number 6 / November 1992

355-364	On the asymptotic behavior of Hartree-Fock orbitals	Toshimasa Ishida and Koichi Ohno
365-374	A comparison between multireference CI and effective medium theories for diatomic FeN	Margareta R. A. Blomberg and Per E. M. Siegbahn
375-390	Relativistic treatment of excited electronic states of atomic copper	C. M. Marian, D. Hippe, B. A. Hess and S. D. Peyerimhoff
391-404	Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results	Walter Thiel and Alexander A. Voityuk
405-416	Relativistic all-electron molecular Hartree-Fock-Dirac-(Breit) calculations on CH₄, SiH₄, GeH₄, SnH₄, PbH₄	O. Visser, L. Visscher, P. J. C. Aerts and W. C. Nieuwpoort
417-424	A CAS SCF study of reactive interactions between Be(³P) and H₂(¹ε_g⁺)	Vladimir Kellö and Andrzej J. Sadlej
A3	Announcement

Volume 82, Numbers 1-2 / January 1992

1	Preface	Simons Jack
3-6	Joseph O. Hirschfelder	Phillip R. Certain
7-27	Geometrical linear responses and directional energy derivatives for energetically degenerate MCSCF electronic functions	Keld Lars Bak and Jack Simons
29-46	A molecular theory of inhomogeneous broadening, including the correlation between different transitions, in liquids and glasses	H. M. Sevian and J. L. Skinner
47-56	Resonances of triatomic van der Waals molecules by the complex discrete variable representation	Nurit Lipkin, Nimrod Moiseyev and Phillip R. Certain
57-73	Angle and bond-length dependent C₆ coefficients for H₂ interacting with H, Li, Be and rare gas atoms	Ajit J. Thakkar, Zhe-Ming Hu, Claudio E. Chuaqui, J. Scott Carley and Robert J. LeRoy
75-91	The time evolution of the pair distribution function of polymeric systems	C. F. Curtiss
93-115	The spin polarization model for hyperfine coupling constants	Daniel M. Chipman
117-129	Classical and quantal calculations of the dimerization constant and second virial coefficient for argon	Peter S. Dardi and John S. Dahler
131-152	Constrained anisotropic dipole oscillator strength distribution techniques, and reliable results for anisotropic and isotropic dipole molecular properties, with applications to H₂ and N₂	Ashok Kumar and William J. Meath
153-163	Ab initio computation of the interaction energy curves for some low-lying states of CO which dissociate to ground-state³P O and³P C atoms	M. E. Rosenkrantz, J. E. Bohr and D. D. Konowalow

Volume 82, Numbers 3-4 / May 1992

165-187	Analysis of the interaction energy in the Cu⁺-H₂O and Cl⁻-H₂O systems, with CP corrections to the BSSE of the separate terms, and MC simulations of the aqueous systems with and without CP corrections	M. Natália, D. S. Cordeiro, Roberto Cammi, José A. N. F. Gomes and Jacopo Tomasi
189-205	A quasi-Newton algorithm for first-order saddle-point location	P. Culot, G. Dive, V. H. Nguyen and J. M. Ghuysen
207-212	High-quality Gaussian basis sets for fourth-row atoms	Harry Partridge and Knut Faegri
213-222	Theoretical calculations of⁹⁵Mo-NMR chemical shifts for compounds [MoO_4−nS_n]²⁻	Sun Yue-ming, Zhu Long-geng, You Xiao-zeng and Jiang Yuang-sheng
223-227	Static dipole polarizabilities of open-shell negative ions	A. K. Das, D. Ray and P. K. Mukherjee
229-238	Treating large intermediate spaces in the CIPSI method through a direct selected CI algorithm	A. Povill, J. Rubio and F. Illas
239-248	Some results for symmetric-group-adapted reduced density operators	Josep Planelles and Jacek Karwowski
249-269	Molecular photodissociation dynamics: The time-dependent formulation	Niels Engholm Henriksen
271-284	Anab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines	Christoph Kölmel, Christian Ochsenfeld and Reinhart Ahlrichs
285-298	Investigation of electron distribution and hyperfine properties of hemin by first-principles Hartree-Fock self-consistent field procedure	N. Sahoo, K. Ramani Lata and T. P. Das
299-308	Electronic structure and the unimolecular reactions of imine peroixde HNOO	Takayuki Fueno, Keiichi Yokoyama and Shin-ya Takane
309-319	Second-order Green's function calculations of the ionization potential of a (H₂)₇ chain embedded in a homogeneous electric field	Michaël Deleuze, Joseph Delhalle and Barry T. Pickup
321-337	Analysis of the transition from normal modes to local modes in a system of two harmonically coupled Morse oscillators	Giovanna Longhi, Sergio Abbate, Claudio Zagano, Giovanni Botto and Laure Ricard-Lespade
339-340	Book reviews	C. A. Mead and Douglas J. Klein
I	Announcement

Volume 82, Number 5 / September 1992

341-342	Stephen Prager Professor of Chemistry, University of Minnesota, 1952–1990	C. Alden Mead
343-350	Adsorption of water soluble ionic/hydrophobic diblock copolymer on a hydrophobic surface	J. -F. Argillier and M. Tirrell
351-356	Some aspects of diffusion: fluctuations in reaction diffusion, and geometric influences in nonuniform media	H. L. Frisch and J. C. Kimball
357-382	Role of monomer structure and compressibility on the properties of multicomponent polymer blends and solutions
383-396	Simultaneous reptation and constraint release in polymer melts	N. A. Rotstein, S. Prager, T. P. Lodge and M. Tirrell
397-406	Magnetic screening of nuclei by electrons as manifestation of geometric vector potential	Li Yin and C. Alden Mead
407-417	Topologically entangled polymers	D. Thirumalai
419-423	Short-time mobility of spherical particles in concentrated aqueous dispersions determined by diffusing wave spectroscopy	Leeyih Wang and Wilmer G. Miller
425-434	Positronium hydride formation in collisions of positrons with molecular hydrogen	D. M. Schrader

Volume 82, Number 6 / November 1992

435-457	Theoretical study of the association of glycine molecules on ionic crystals NaCl, KI, LiF in aqueous solution
459-471	Moller-Plesset perturbation theory with two-configurational reference wavefunction	Krzysztof Wolinski
473-498	The USCI approach and elementary superposition for combinatorial enumeration	Shinsaku Fujita

Volume 83, Numbers 1-2 / January 1992

1	Klaus Ruedenberg
3	Foreword: the width of theoretical chemistry	W. H. Eugen Schwarz
5-13	Introduction of Klaus Ruedenberg	Robert G. Parr
15-20	Following gradient extremal paths	H. Bernhard Schlegel
21-30	A detailed analysis of pseudorotation in PH₄F	Theresa L. Windus and Mark S. Gordon
31-55	Exploiting regularity in systematic sequences of wavefunctions which approach the full CI limit	Robert J. Cave, Sotiris S. Xantheas and David Feller
57-68	A comparative study of the bonding in heteroatom analogues of benzene	Nikita Matsunaga, Thomas R. Cundari, Michael W. Schmidt and Mark S. Gordon
69-103	Orthogonally spin-adapted multi-reference Hilbert space coupled-cluster formalism: diagrammatic formulation	Piotr Piecuch and Josef Paldus
105-121	Nuclear attraction and electron interaction integrals of exponentially decaying functions and the Poisson equation	E. Otto Steinborn and E. Joachim Weniger
123-139	Localized molecular orbitals in CI calculations of organic molecules	Thomas Neuheuser, Malte von Arnim and Sigrid D. Peyerimhoff
141-154	Potential energy surfaces for OsH₂	Dingguo Dai and K. Balasubramanian
155-163	MCSCF study of polaron- and bipolaron-like defects in smallall-trans conjugated polyenes	Hugo O. Villar and Michel Dupuis
165-175	The structures, binding energies and vibrational frequencies of Ca₃ and Ca₄ — An application of the CCSD(T) method	Timothy J. Lee, Alistair P. Rendell and Peter R. Taylor

Volume 83, Numbers 3-4 / May 1992

177-183	On the evaluation of derivatives of Gaussian integrals	Trygve Helgaker and Peter R. Taylor
185-190	The Hiller-Sucher-Feinberg density is not integrable	Jerzy Cioslowski and Matt Challacombe
191-199	Inclusion of dynamic σ-π polarization in π-electronab initio calculations	Per-Åke Malmqvist and Björn O. Roos
201-208	The importance of valencep functions in the bonding of Na₂, K₂, and Cu₂ and their positive and negative ions	Harry Partridge and Charles W. Bauschlicher
209-225	Ab initio studies of ground and excited electronic states of MgAr, CdAr, and BeAr	Jerry A. Boatz, Keld Lars Bak and Jack Simons
227-237	The electronic and molecular structure of carbon clusters: C₈ and C₁₀	V. Parasuk and J. Almlöf
239-248	Comparison of the effective core potential and model potential methods in studies of electron correlation energy in molecules: Dihalides and halogen hydrides	Mariusz Klobukowski
249-255	Adiabatic corrections for thei³Π_g state of the hydrogen molecule	Jacek Rychlewski
257-261	Potential-hypersurface local minima and temperature	Zdenek Slanina
263-312	Stationary perturbation theory

Volume 83, Numbers 5-6 / September 1992

313-318	Remark on the moment expansion of total π-electron energy	Ivan Gutman
319-330	A test of the Hirshfeld definition of atomic charges and moments	Ernest R. Davidson and Subhas Chakravorty
331-338	Study on the dynamic resonance of the L-H-L system: H + ClH	Ju Guan-Zhi, Bian Wen-Sheng and Ernest R. Davidson
339-350	Biorthogonal valence bond descriptions of electronic structure	Joseph J. W. McDouall
351-366	Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties
367-375	Symmetry aspects of bonding in carbon clusters: the leapfrog transformation	P. W. Fowler and D. B. Redmond
377-388	A new approach to theab initio energy of the homodesmic reaction for the resonance energy of benzene	Fu-Ming Tao and Yuh-Kang Pan
389-416	Electronic structure and optical spectra of transition metal complexes by the effective Hamiltonian method	A. V. Soudackov, A. L. Tchougreeff and I. A. Misurkin
417-432	The evaluation of matrix elements for non-canonical Weyl tableau basis states adapted toU(n₁+n₂)⊃U(n₁)×U(n₂)
433-440	A global strategy for determining reaction paths
441-453	Computation of some new two-electron Gaussian integrals	Wim Klopper and Robert Röhse
455-470	Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters	M. Häser, R. Ahlrichs, H. P. Baron, P. Weis and H. Horn

Volume 84, Numbers 1-2 / October 1992

1-19	Quantum field theoretical methods in chemically bonded systems II
21-35	Quantum field theoretical methods in chemically bonded systems III
37-53	Quantum field theoretical methods in chemically bonded systems IV
55-83	On the global convergence of MCSCF wave function optimization: The method of trigonometric interpolation	Ron Shepard
85-93	On the bonding in doubly charged diatomics	Jörg Senekowitsch, Stephen ONeil and Wilfried Meyer
95-103	Internally contracted multiconfiguration-reference configuration interaction calculations for excited states	Peter J. Knowles and Hans-Joachim Werner
105-114	Relativistic perturbation theory of molecular structure	A. Rutkowski, D. Rutkowska and W. H. E. Schwarz
115-124	On the optimisation of exponents ofd andf polarisation functions for first row atoms	Michael J. Bearpark and Nicholas C. Handy
125-133	Heavy-atom tunneling in cyclobutadiene:Ab initio calculation of the intensities ofa_g Raman lines	P. Čársky and J. Michl
135	Book review	V. Staemmler
136	Announcements

Volume 84, Number 3 / November 1992

155-180	A simple treatment to design NBMO degenerate systems in alternant and non-alternant hydrocarbons	Yuriko Aoki and Akira Imamura
181-194	Water dimer in liquid water	J. Bertran, M. F. Ruiz-López, D. Rinaldi and J. L. Rivail
195-215	Structure and electron density distribution of the nitrate ion and urea molecule upon protonation	Guus J. M. Velders and Dirk Feil
217-235	Molecular structure of mono- and dicarbonyls of rhodium and palladium	I. Pápai, A. Goursot, A. St-Amant and D. R. Salahub
237-243	First-order gradient correction for the exchange-energy density functional for atoms	Zhongxiang Zhou, P. K. Chattaraj, Robert G. Parr and Chengteh Lee
245-253	Quadrupole polarizability and hyperpolarizability of carbon monoxide	George Maroulis

Volume 84, Numbers 4-5 / January 1993

255-256	Introduction: Parallel Computing in Chemical Physics	Robert Harrison and Raymond Bair
257-269	Towards a portable environment for FORTRAN applications on parallel computers	R. J. Allan
271-287	Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers	Alistair P. Rendell, Timothy J. Lee, Andrew Komornicki and Stephen Wilson
289-299	An efficient implementation of the direct-SCF algorithm on parallel computer architectures	Martin Feyereisen and Rick A. Kendall
301-314	Parallel direct SCF for large-scale calculations	M. E. Colvin, C. L. Janssen, R. A. Whiteside and C. H. Tong
315-323	Harnessing the killer micros: Applications from LLNL's massively parallel computing initiative	James Belak
325-334	Parallel processing forab initio total energy pseudopotential calculations	Lyndon J. Clarke
335-342	Exact three-dimensional time-dependent wave packet calculations on the Connection Machine	David Chasman, Robert J. Silbey and Michael D'Mello
343-351	Elimination of the diagonalization bottleneck in parallel Direct-SCF methods	Ron Shepard
353-361	Computational considerations for the study of defects in solids	A. B. Kunz
363-375	Moving beyond message passing. Experiments with a distributed-data model	Robert J. Harrison
377-384	Performance visualization for parallel programs	Ewing Lusk
385-398	Molecular dynamics on distributed memory (MIMD) parallel computers	W. Smith
399-411	Simulation of condensed phases using the Distributed Array Processor	Michael P. Allen
413-421	Where are embarrassingly parallel problems? The atom-diatom quasiclassical reactivity	Antonio Laganà, Osvaldo Gervasi, Ranieri Baragli, Domenico Laforenza and Raffaele Perego
423-441	Parallelism in computational chemistry
443-455	Network supercomputing: A distributed-concurrent direct SCF scheme	Hans P. Lüthi and J. Almlöf
457-473	Investigating the performance of parallel eigensolvers for large processor counts	Richard J. Littlefield and Kristyn J. Maschhoff

Volume 84, Number 6 / February 1993

475-487	Symmetric orthogonalisation in momentum space: A numerical study	Anna Pohl and Jean-Louis Calais
489-509	A parallel implementation of the COLUMBUS multireference configuration interaction program	Matthias Schüler, Thomas Kovar, Hans Lischka, Ron Shepard and Robert J. Harrison
511-520	Maximum bond order hybrid orbitals
521-533	Maximum bond order hybrid orbitals II. Correlativity with C-H and C-C spin-coupling constants	Zhen-Min Hu and Chang-Guo Zhan
535-543	An algorithm for determining dynamically defined reaction paths (DDRP)	László L. Stachó and Miklós I. Bán
545-546	Book reviews	W. Kutzelnigg

Volume 85, Numbers 1-3 / March 1993

1-2	Forword	Gaston Berthier and Josef Michl
3-15	A Monte Carlo simulation study of the aqueous hydration of d(CGCGCG) in Z form	P. S. Subramanian and D. L. Beveridge
17-26	Molecular orbital studies on nucleoside antibiotics X. Conformation of nebularine and isoguanosine	A. Saran and L. N. Patnaik
27-31	A new theoretical approach to the empirical resonance energies of the aromatic hydrocarbons	Takeshi Nakajima and Masahiro Kataoka
33-42	Evaluation of angular integrals by harmonic projection	J. Avery and F. Antonsen
43-59	Ab initio study of the stability of [n]paracyclophanes and their Dewar benzene-type isomers	Malte von Arnim and Sigrid D. Peyerimhoff
61-67	Theoretical studies of peptidic structures. Environmental effects	Serafin Fraga and Stephen E. Thornton
69-86	Theoretical studies of [n]paracyclophanes and their valence isomers
87-99	Theoretical study of the structure of the glutathione-hydrogen peroxide complex	J. Bergès, J. Caillet, J. Langlet and Z. Abedinzadeh
101-107	Auxiliary functions for Slater molecular integrals	J. Fernández Rico, R. López, G. Ramírez and J. I. Fernández-Alonso
109-119	Reactivity indices: Remarks on present state and prospects	Giuseppe Del Re
121-126	Association of metal cations with alkanes: Na(CH₄)⁺ versus Cu(CH₄)⁺ as molecular models	Lotfi Bouslama, Hélène Mestdagh, Christian Rolando and Michèle Suard
127-136	Some applications of local density functional theory to the calculation of reaction energetics	Peter Politzer, Jorge M. Seminario, Monica C. Concha and Jane S. Murray
137-153	On operator inequalities as tools in quantum theory	Per-Olov Löwdin
155-166	Evaluation of the bond energy terms for the various types of boron-nitrogen bonds	G. Leroy, M. Sana and C. Wilante
167-187	Molecular interactions in a homogeneous electric field: the (HF)₂ complex	G. Alagona, R. Cammi, C. Ghio and J. Tomasi
189-197	Peptide models II. Intramolecular interactions and stable conformations of glycine, alanine, and valine peptide analogues	Wladia Viviani, Jean-Louis Rivail and Imre G. Csizmadia
199-207	Nonrigid large van der Waals molecules	Joshua Jortner, Narda Ben-Horin and Daphna Scharf
209-216	Point charge representation of multicenter multipole moments in calculation of electrostatic properties	W. A. Sokalski, M. Shibata, R. L. Ornstein and R. Rein
217-230	Transition structures for carbon dioxide and formaldehyde hydroxylation reactions in the coordinate sphere of zinc
231-247	Determining proton positions in an enzyme-inhibitor complex is a first step for theoretical mechanistic studies of aspartic proteinases	Amiram Goldblum, Meir Glick and Anwar Rayan

Volume 85, Number 4 / April 1993

249-254	Basis-independent potential energy curves for the neutral diatomics of Li, Na and K evaluated by means of Hartree-Fock and different density functional potentials	Dirk Heinemann and Arne Rosén
255-259	On the invariance of the configuration interaction energy with respect to orbital rotations	Charles W. Bauschlicher and Harry Partridge
261-270	Expansion of the spin-coupled wavefunction in Slater determinants	David L. Cooper, Joseph Gerratt, Mario Raimondi, Maurizio Sironi and Thorstein Thorsteinsson
271-284	A statistical treatment of large configuration interaction eigenvectors
285-303	Optimization of both resonance structures of the glyoxal radical cation by means of the Valence Bond Self-Consistent Field method	J. H. Langenberg and P. J. A. Ruttink
305-323	Analysis of coupled cluster methods. II. What is the best way to account for triple excitations in coupled cluster theory?	Zhi He and Dieter Cremer

Volume 85, Number 5 / May 1993

325-334	A nonlinear Hamiltonian describing the rovibrational states of diatomic molecules	Marcin Molski and Jerzy Konarski
335-344	Normal components of benzenoid systems	Pierre Hansen and Maolin Zheng
345-361	Massively parallel direct SCF calculations on large metal clusters: Ni₅-Ni₄₈₁	Lars G. M. Pettersson and Torgny Faxen
363-370	Optimal single-zeta description for the atoms Al through Xe	Toshikatsu Koga and Ajit J. Thakkar
371-377	Singly excited bound states in continuum: a time-dependent perturbation approach	A. K. Das and P. K. Mukherjee
379-390	Imminant polynomials of graphs	K. Balasubramanian
391-394	Medium-size Gaussian basis sets for hydrogen through argon	Toshikatsu Koga and Ajit J. Thakkar
395-404	Dynamic correlation for biorthogonal valence bond reference states	Joseph J. W. McDouall
405	Book review	D. J. Klein
407-408	Announcements

Volume 85, Number 6 / June 1993

409-421	Energy analysis on small to medium sized H-bonded complexes	G. Dive, D. Dehareng and J. M. Ghuysen
423-440	The reduced multiplication scheme of the Rys-Gauss quadrature for 1st order integral derivatives	Roland Lindh
441-450	A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds	M. Dolg, H. Stoll and H. Preuss
451-461	A CSF-based multireference coupled pair approximation
463-484	Chemical valence from the two-particle density matrix	R. F. Nalewajski, A. M. Köster and K. Jug

Volume 86, Numbers 1-2 / July 1993

1-2	Preface	Jan Linderberg
3-11	The question of the completeness of the natural orbitals with nonzero occupation numbers for atoms and molecules	Robert C. Morrison, Zhongxiang Zhou and Robert G. Parr
13-24	Atomic natural orbital basis sets for transition metals	Charles W. Bauschlicher and Peter R. Taylor
25-39	Electron densities from the Brueckner Doubles method	Caroline M. van Heusden, Rika Kobayashi, Roger D. Amos and Nicholas C. Handy
41-81	Stationary perturbation theory
83-96	Unitary group approach to reduced density matrices
97-113	Low-lying triplet electronic states of acetylene:cis³B₂ and³A₂,trans³B_u and³A_u	Yukio Yamaguchi, George Vacek and Henry F. Schaefer
115-127	A spherically averaged representation of the atomic one-particle reduced density matrix	Hartmut Schmider and Vedene H. Smith
129-136	Spin-projected Extended Hartree-Fock using a Valence Bond approach	Carsten P. Byrman, Joop H. van Lenthe and Jacob Verbeek
137-147	Fukutome classes in momentum space	Jean-Louis Calais
149-165	Efficient use of Jacobi rotations for orbital optimization and localization	Richard C. Raffenetti, Klaus Ruedenberg, Curtis L. Janssen and Henry F. Schaefer
167-179	On the uncorrelated reference for calculation of properties	William A. Parkinson, John R. Sabin and Jens Oddershede
181-209	Freeon unitary group formulation of Hartree-Fock theory	Frederick A. Matsen and Loudon L. Campbell

Volume 86, Number 3 / August 1993

211-217	Desolvation effects on the dissociation energy of diatomic molecules:Ab initio study of the dissociation of Li-F in polar media	J. Lahsen, A. Toro-Labbe, R. Contreras and A. Aizman
219-228	A comparative study of the bond strengths of the second row transition metal hydrides, fluorides, and chlorides	Per E. M. Siegbahn
229-239	Theoretical calculations of β-lactam antibiotics
241-248	Dynamics of the H + LH′ reaction Cl + HBr → HCl + Br. TST-CEQ and VTST calculations	Bian Wen-Sheng and Ju Guan-Zhi
249-256	MRSDCI studies of low-lying electronic states of the CF₂⁺ ion	Z. -L. Cai
257-267	Application of high-order neural networks in chemistry	Vladimír Kvasnička, Šěpán Sklenák and Jiří Pospíchal
269-278	On the number of square-cell configurations	Wolfgang R. Müller, Klaus Szymanski, Jan V. Knop and Nenad Trinajstić
279-284	The use of symmetry in direct Møller-Plesset second-order calculations	Christopher W. Murray, Jamie S. Andrews and Roger D. Amos

Volume 86, Number 4 / September 1993

285-296	Ab initio molecular orbital calculations on large lattice cluster models: Use of translational symmetry	Tapani A. Pakkanen and Juha Muilu
297-313	Equivariant Morse theory of theN-body problem: Application to potential surfaces in chemistry	Daniel Liotard and Michel Rérat
315-342	Spin-orbit coupling coefficients for icosahedral molecules	P. W. Fowler and A. Ceulemans
343-351	Theoretical study of Mills-Nixon effect in naphthocyclobutenes and -cyclobutadienes	M. Hodošček, D. Kovaček and Z. B. Maksić
353-367	Structure and properties of non-classical polymers

Volume 86, Number 5 / October 1993

369-377	Convergence property of multireference many-body perturbation theory analyzed by the use of a norm of effective Hamiltonian	Haruyuki Nakano and Shigeru Obara
379-389	Localization maps by orbital partitioning of the electron density	Péter R. Surján, János Pipek and Béla Paizs
391-416	Comparison of the Hartree-Fock, Møller-Plesset, and Hartree-Fock-Slater method with respect to electrostatic properties of small molecules
417-427	Critical test of PM3 calculated gas-phase acidities	Peeter Burk and Ilmar A. Koppel
429-437	Study of influences of various excitation classes onab initio calculated isotropic hyperfine coupling constants	B. Engels
439-449	Hindered internal rotation in molecular systems: quantum statistics of equilibrium and rate constants in the Wigner function formalism	Günter Vojta and Christian Zylka

Volume 86, Number 6 / October 1993

451-465	A non-local representation of the effective potential due to a molecular fragment	Renato Colle, Alessandro Curioni and Oriano Salvetti
467-476	On the theoretical determination of the electron affinity of ozone	Remedios González-Luque, Manuela Merchán, Piotr Borowski and Björn O. Roos
477-485	Even-tempered Roothaan-Hartree-Fock wave functions for the third- and fourth-row atoms	Toshikatsu Koga, Hiroshi Tatewaki and Ajit J. Thakkar
487-496	Electronic structure of Li⁻ and F⁻ calculated directly in momentum space	Laurent De Windt, Mireille Defranceschi and Joseph Delhalle
497-510	SCF calculations on MIMD type parallel computers	A. Burkhardt, U. Wedig and H. G. v. Schnering
511-524	On the development of exponential ansatze for quantum dynamics in finite dimensional vector spaces	G. Sree Latha and M. Durga Prasad

Volume 87, Numbers 1-2 / November 1993

1-4	Werner Kutzelnigg a personal view	Reinhart Ahlrichs
5-17	Theoretical rotational-vibrational spectra of theX³B₁,a¹A₁ andb¹B₁ states of NH₂⁺	G. Chambaud, W. Gabriel, T. Schmelz, P. Rosmus and A. Spielfiedel, et al.
19-28	Ab initio study of the NMR shielding constants and spin-spin coupling constants in cyclopropene	Andrzej Barszczewicz, Michal Jaszuński, Krystyna Kamieńska-Trela, Trygve Helgaker and Poul Jørgensen, et al.
29-40	Anab initio investigation of Cu₂Se and Cu₄Se₂	Ansgar Schäfer, Christian Huber, Jürgen Gauss and Reinhart Ahlrichs
41-57	Effective potentials for spectator groups in molecular systems I. Potential curves and binding energies	Malte von Arnim and Sigrid D. Peyerimhoff
59-73	Magnetic properties of a molecule in non-uniform magnetic field	P. Lazzeretti
75-87	Relativistic virial theorem for diatomic molecules. Application to H₂⁺	A. Rutkowski, W. H. E. Schwarz and R. Kosłowski
89-95	Magnetic properties of the BH molecule
97-105	Ab initio study on the methanol-water cation radical potential energy surface	Rudolf Burcl and Pavel Hobza
107-127	Adding the linked contributions of Triples and Quadruples to a size-consistent Singles and Doubles CI	J. Sanchez-Marin, D. Maynau and J. P. Malrieu
129-145	A multi-configuration reference CEPA method based on pair natural orbitals	Reinhold Fink and Volker Staemmler
147-173	Møller-Plesset (MP2) perturbation theory for large molecules	Marco Häser

Volume 87, Number 3 / December 1993

175-194	Intramolecular charge transfer in 5-phenyl-3H-1,2-dithiole-3-thione and 5-phenyl-3H-1,2-dithiole-3-one derivative molecules for quadratic nonlinear optics	Alain Botrel, Bertrand Illien, Péter Rajczy, Isabelle Ledoux and Joseph Zyss
195-213	Multiple impacts and energy transfer in a three-body system for noncollinear collisions	Vladimir M. Azriel, Lev Yu. Rusin and Mikhail B. Sevryuk
215-232	Characterization of vibrational transition modes by use of normal forms	Sergio Abbate, Danila Ghisletti, Antonio Giorgilli, Laure Lespade and Giovanna Longhi
233-239	Theoretical determination of molecular structure. Conformation of some benzo[10]-annulenes and [10]-annulene	Jose Ma Hernando-Huelmo and Ma Jesús Rioseras-García
241	Announcement	Robert G. Paar

Volume 87, Numbers 4-5 / January 1994

243-245	Introduction	Björn Roos
247-266	Metals in biology: Electronic structure, properties and charge transfer for copper complexes of glyoxal and dithiene
267-275	On the use of smalld-spaces in SCF and CI calculations on transition metals	U. Wahlgren and P. E. M. Siegbahn
277-292	The activation of the C-H bond in acetylene by second row transition metal atoms	P. E. M. Siegbahn
293-305	The bonding between NO and the NiO(100) surface	L. G. M. Pettersson
307-312	Simple non-empirical calculations of the zero-field splitting in bis(aquo) bis(malonato) nickel(II)	C. Ribbing, M. Odelius, J. Kowalewski and L. Pettersson
313-320	The polarisability of Hg and the ground-state interaction potential of Hg₂	P. Schwerdtfeger, J. Li and P. Pyykkö
321-333	On the dimerization process of nitroso compounds
335-342	Two hypothetical structures of solid FCN	I. Panas
343-371	The phosphorescence of benzene obtained byab initio and semi-empirical calculations	S. Knuts, B. F. Minaev, H. Ågren and O. Vahtras
373-385	RECP calculations for reactions of H₂ with Pt, Os, Ir, and Re — a systematic comparison	O. Gropen, M. Sjøvoll, H. Strømsnes, E. Karlsen and O. Swang, et al.
387-402	Theoretical study of the electronic spectra ofcis-1,3,5-hexatriene andcis-1,3-butadiene	L. Serrano-Andrés, B. O. Roos and M. Merchán
403-413	The excited states of pyrazine: A basis set study	M. P. Fülscher and B. O. Roos

Volume 87, Number 6 / February 1994

415-430	Frontier orbital energies in quantitative structure-activity relationships: A comparison of quantum chemical methods	Brian W. Clare
431-439	Electronic structure and the hydrogen-shift isomerization of hydrogen nitryl HNO₂	Shin-ya Takane and Takayuki Fueno
441-452	The bonding in second row transition metal dihydrides, difluorides and dichlorides	Per E. M. Siegbahn
453-464	A new method for approximate solution of one-dimensional Schrödinger equations	S. don Travlos and Jan C. A. Boeyens
465-476	An analytical expression for interatomic surfaces in the theory of atoms in molecules	P. L. A. Popelier
477	Book review	Vladimír Kvasnička
478	Announcements

Volume 88, Number 1 / March 1994

1-12	A theoretical investigation of NC₃NC	M. Horn, P. Botschwina and J. Flügge
13-27	The performance of energy extrapolation procedures in truncated averaged coupled-pair functionals	Jörg Jenderek and Christel M. Marian
29-33	Is dodecahedral P₂₀ special?	Ching-Han Hu, Mingzuo Shen and Henry F. Schaefer
35-46	Statistical electron correlation — coefficients and — holes in molecules	Jiahu Wang and Vedene H. Smith
47-67	Analysis of coupled cluster methods
69-74	Algorithm for the four-index transformation of primitive molecular integrals stored in triples	M. Jungen
75-96	Structures, stabilities and adiabatic ionization and electron affinity energies of small sulfur clustersS₃-S₅	Vyacheslav G. Zakrzewski and Wolfgang von Niessen
97-98	Announcements

Volume 88, Number 2 / April 1994

99-110	Vibronic intensities in centrosymmetric lanthanide complex ions. I
111-116	An ab initio study of the attack of a nitrosoiminium ion on formamide as a model for DNA bases	Anne-Marie Sapse, Danielle S. Sapse and Duli C. Jain
117-129	Determination of the correlation effects in molecules using the complete error potential	A. Laforgue, P. Guerin and S. Roszak
131-145	Ab initio calculations of the rotationally resolved infrared spectrum of KNa₂⁺	Feng Wang and Ellak I. von Nagy-Felsobuki
147-168	Expansion of atomic orbital products in terms of a complete function set	J. E. Pérez, H. H. Cuenya, R. H. Contreras, F. S. Ortiz and H. Grinberg, et al.

Volume 88, Number 3 / May 1994

169-181	The perturbation calculation of van der Waals potentials	K. T. Tang, J. Peter Toennies and C. L. Yiu
183-199	A finite-nucleus model for relativistic electronic structure calculations using a Douglas-Kroll-transformed Hamiltonian	Praphull Chandra and Bernd Artur Heß
201-216	Long-range interactions in H-He:ab initio potential, hyperfine pressure shift and collision-induced absorption in the infrared	Wilfried Meyer and Lothar Frommhold
217-232	Ab initio investigations of the bound rovibrational levels of NeH₂⁺, NeHD⁺, and NeD₂⁺	Ralph Jaquet
233-241	Ab initio calculations on theo-benzyne—Ar ando-benzyne—CO complexes	Pavel Hobza, Rudolf Zahradnik, B. Andes Hess and Juliusz G. Radziszewski
243-256	Convergence studies in quantum perturbation theory	Philippe Durand, Jiří Savrda and Ivana Paidarová
257-270	Dilatation transformation and sum rules for general potentials including self-consistent field potentials	L. S. Cederbaum and P. Winkler
271-272	Announcements

Volume 88, Number 4 / June 1994

273-283	Double even tempering of orbital exponents: Application to Roothaan-Hartree-Fock calculations for He through Xe in Slater-type basis sets	Toshikatsu Koga, Hiroshi Tatewaki and Ajit J. Thakkar
285-298	Topological complexity of potential surfaces and application to C₂H₂ molecule	M. Rérat, D. Liotard and J. M. Robine
299-310	On the origin of the barriers and the structures of acetaldehyde in its ground and first singlet excited state	C. Muñoz-Caro, A. Niño and D. C. Moule
311-324	Theories of binding in H₂⁺	Melvyn P. Melrose, Manish Chauhan and Fahim Khan
325-338	Ab initio electronic analysis of the hydride transfer in the [CH₃-H-CH₃]⁺ system	J. Mestres, M. Duran and J. Bertrán

Volume 88, Number 5 / July 1994

339-349	Lithium atom spin density from the Hiller-Sucher-Feinberg identity	Vitaly A. Rassolov and Daniel M. Chipman
351-361	Correlated and gauge origin independent calculations of magnetic properties
363-373	Constrained mechanics for the dynamical simulated annealing of Coulomb systems	J. C. Greer
375-381	Optimal group symmetric localized molecular orbitals	Taijin Zhou and Aimin Liu
383-388	On the calculation of expectation values and transition matrix elements by coupled cluster method	M. Durga Prasad
389-393	Ab initio calculation of maximum bond order hybrid orbitals	Chang-Guo Zhan, Shi-Yong Ye, Chang-Jun Zhang and Jian Wan
395-410	Simultaneous presence of two charges or two spins in a linear polyene
411	Book review	V. Staemmler

Volume 88, Number 6 / August 1994

413-424	Second row transition metal mixed hydride-halide triatomic molecules	P. E. M. Siegbahn
425-435	A theoretical determination of the dissociation energy of the nitric oxide dimer	Remedios González-Luque, Manuela Merchán and Björn O. Roos
437-445	Density matrices from position and momentum densities	W. H. E. Schwarz, A. Langenbach and L. Birlenbach
447-472	Relativistic and electron correlation effects on thed-d spectrum of transition metal fluorides	L. Visscher and W. C. Nieuwpoort

Volume 89, Number 1 / September 1994

1-12	Comparison of methods to estimate geometric and electronic properties on sulfur containing compounds	Ibon Alkorta
1-12	Comparison of methods to estimate geometric and electronic properties on sulfur containing compounds	Ibon Alkorta
13-31	Valence bond corrected single reference coupled cluster approach
13-31	Valence bond corrected single reference coupled cluster approach
33-57	Valence bond corrected single reference coupled cluster approach
33-57	Valence bond corrected single reference coupled cluster approach
59-76	Valence bond corrected single reference coupled cluster approach
59-76	Valence bond corrected single reference coupled cluster approach
77-88	Parallel algorithm for integral transformations and GUGA MCSCF	Theresa L. Windus, Michael W. Schmidt and Mark S. Gordon
77-88	Parallel algorithm for integral transformations and GUGA MCSCF	Theresa L. Windus, Michael W. Schmidt and Mark S. Gordon

Volume 89, Numbers 2-3 / October 1994

89-104	An analysis of VB structures in MO wave functions I
105-121	New algorithm for nonorthogonalab initio valence-bond calculations
123-136	Model calculations testing the adiabatic Born-Oppenheimer approximation and its non-adiabatic corrections	D. P. Craig and T. Thirunamachandran
137-145	Symmetry adaptation of configuration basis in MCSCF method	Tai-jin Zhou and Ai-min Liu
147-155	Doubly excited³S^e,³D^e and³G^e states of two-electron atomic systems	A. K. Das, T. K. Ghosh and P. K. Mukherjee
157-168	MCSCF reaction-path energetics and thermal rate-constants for the reaction of³NH with H₂	Josef Ischtwan, Peter Schwerdtfeger, Sigrid D. Peyerimhoff, Michael A. Collins and Trygve Helgaker, et al.
169-180	Influence of partial substitution of zinc for copper on electronic structures of YBa₂Cu₃O_y	Li Ming and Wu Xiaoping
181-192	On CHF calculations of second-order magnetic properties using the method of continuous transformation of origin of the current density	S. Coriani, P. Lazzeretti, M. Malagoli and R. Zanasi
193-209	Some aspects of the algebraic description of anharmonic dynamics	G. Madhavi Sastry and M. Durga Prasad
211	Announcement

Volume 89, Number 4 / November 1994

213-226	A quantum chemical method for the calculation of dynamic structure factors: Applications to silicon, magnesium oxide and beryllium oxide	Patrick Azavant, Albert Lichanot, Michel Rerat and Max Chaillet
227-250	A multiconfigurational SCF computational method for the resolution of the vibrational Schrödinger equation in polyatomic molecules	F. Culot and J. Liévin
251-259	Study of the thermal decomposition of 3-cyclopentenone by using the AM1 semiempirical method	J. Joaquín Quirante and Fernando Enríquez
261-272	Ab initio MO studies of nuclear spin-spin coupling constants in CH₄, SiH₄, AlH₄⁻ and GeH₄ systems	Anil C. Nair and P. Chandra

Volume 89, Numbers 5-6 / December 1994

273-275	Introduction	Poul Jørgensen and Jens Oddershede
277-285	Some remarks on propagators and resolvents	Per-Olov Löwdin
287-300	Green's functions for separable potentials	Søren Berg Padkjær and Esper Dalgaard
301-309	The molecular and electronic structure of dibenzo[g,p]chrysene: A twisted case	Erik W. Thulstrup, Jens Spanget-Larsen and Jacek Waluk
311-321	Interaction between electronic and nuclear motion in linear chains	Jean-Louis Calais
323-333	Correlated dipole polarizabilities and dipole moments of the halides HX and CH₃X (X=F, Cl and Br)	Martin J. Packer, Erik K. Dalskov, Stephan P. A. Sauer and Jens Oddershede
335-362	Electronic spectra of finite polyenes and polyacetylene obtained by electron and polarization propagator calculations	Christoph Liegener and Hans Ågren
363-374	The S-matrix version of the Hulthén-Kohn variational principle for quantum scattering: Finite element calculations for state-to-state reaction probabilities	Ralph Jaquet and Julia Gribkova
375-382	The relative importance of temperature and isotope effects on the dipole oscillator strength distribution of H₂	John R. Sabin, Ivana Paidarová and Jens Oddershede
383-399	Fourier analysis, correlation functions and nonadiabatic electron transfer: Wavepackets and exact representations	Audrey Dell Hammerich, Abraham Nitzan and Mark A. Ratner
401-413	Cubic-grid Gaussian basis sets for electron scattering calculations IV
415-427	A novel finite element method implementation for calculating bound states of triatomic systems: Application to the water molecule	J. J. Soares Neto and F. V. Prudente

Volume 90, Number 1 / January 1995

1-26	Comparative study of large molecules. Highly accurate calculation of a limit for infinite systems from data on finite systems	M. Randić, D. J. Klein, H. -Y. Zhu, N. Trinajstić and T. Živković
27-39	Relativistic Gaussian basis sets for radon through plutonium	Tatsuya Minami and Osamu Matsuoka
41-50	Transferability of the -COOH...⁻OOC- dyad Geometry from the gas phase to crystals and proteins	Tamás Nusser, László Turi, Gábor Náray-Szabó and Kálmán Simon
51-73	SPINS: A collection of algorithms for symbolic generation and transformation of many-electron spin eigenfunctions	Peter B. Karadakov, Joseph Gerratt, David L. Cooper and Mario Raimondi

Volume 90, Numbers 2-3 / January 1995

75-86	Stability of small fullerenes C_n (n=36,40 and 60): A topological and molecular orbital approach	Kuniko Nasu, Tetsuya Taketsugu, Takashi Nakano, Umpei Nagashima and Haruo Hosoya
87-114	Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
115-134	Generalized oscillator strengths of polyatomic molecules
135-144	The evaluation of moments for benzenoid hydrocarbons	Yuansheng Jiang, Xiaoliang Qian and Yihan Shao
145-165	Cuboidal basis functions	Michael E. Mura and Nicholas C. Handy
167-187	Multiconfigurational second-order perturbative methods: Overview and comparison of basic properties	Jean-Paul Malrieu, Jean-Louis Heully and Andréi Zaitsevskii
189-203	Theoretical study of the first transition row oxides and sulfides	Charles W. Bauschlicher and Phillippe Maitre

Volume 90, Numbers 2-3 / January 1995

75-86	Stability of small fullerenes C_n (n=36,40 and 60): A topological and molecular orbital approach	Kuniko Nasu, Tetsuya Taketsugu, Takashi Nakano, Umpei Nagashima and Haruo Hosoya
87-114	Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
115-134	Generalized oscillator strengths of polyatomic molecules
135-144	The evaluation of moments for benzenoid hydrocarbons	Yuansheng Jiang, Xiaoliang Qian and Yihan Shao
145-165	Cuboidal basis functions	Michael E. Mura and Nicholas C. Handy
167-187	Multiconfigurational second-order perturbative methods: Overview and comparison of basic properties	Jean-Paul Malrieu, Jean-Louis Heully and Andréi Zaitsevskii
189-203	Theoretical study of the first transition row oxides and sulfides	Charles W. Bauschlicher and Phillippe Maitre

Volume 90, Number 4 / February 1995

205-224	Vibronic pairwise charge transfer in copper-oxide sheets: A possible approach to high temperature superconductivity theory	Ying-Nan Chiu, Samuel H. Brown, Neal Sondergaard and Frederick E. Wang
225-256	Post-adiabatic approach to atomic and molecular processes: The van der Waals interactions of some open shell systems	Vincenzo Aquilanti, Simonetta Cavalli, Lev Yu. Rusin and Mikhail B. Sevryuk
257-271	Fock space multi-reference coupled cluster study of transition moment and oscillator strength	Maria Barysz

Volume 90, Number 4 / February 1995

205-224	Vibronic pairwise charge transfer in copper-oxide sheets: A possible approach to high temperature superconductivity theory	Ying-Nan Chiu, Samuel H. Brown, Neal Sondergaard and Frederick E. Wang
225-256	Post-adiabatic approach to atomic and molecular processes: The van der Waals interactions of some open shell systems	Vincenzo Aquilanti, Simonetta Cavalli, Lev Yu. Rusin and Mikhail B. Sevryuk
257-271	Fock space multi-reference coupled cluster study of transition moment and oscillator strength	Maria Barysz

Volume 90, Numbers 5-6 / March 1995

273-290	The multiconfigurational spin tensor electron propagator method (MCSTEP): Comparison with extended Koopmans' theorem results	Dodi Heryadi, Danny L. Yeager, Joseph T. Golab and Jeffrey A. Nichols
291-306	MCSCF calculation of response properties of Argon	Michał Jaszuński, Poul Jørgensen and Antonio Rizzo
307-322	Laser field induced charge transfer: Para-nitroaniline coupled to a quantum mechanical radiation field	K. V. Mikkelsen and M. Kmit
323-329	A probe of dynamical models using functional sensitivity densities with application to He⁺+Ne(2p⁶)→He⁺+Ne(2p⁵3s) and Li+I→Li⁺+I⁻	D. A. Padmavathi, Manoj K. Mishra and Herschel Rabitz
331-339	Potential energy surfaces for a mixed-valence dimer in an applied electric field	Leonel F. Murga and Mary Jo Ondrechen
341-355	Accurate electrical and spectroscopic properties ofX¹Σ⁺ BeO from coupled-cluster methods	John D. Watts, Miroslav Urban and Rodney J. Bartlett
357-381	A two-dimensional model for collisional energy transfer in bimolecular ion-molecule dynamics: M⁺+(H₂; D₂; or HD)→(MH⁺+H; MD⁺+D; MH⁺+D; or MD⁺+H)	Monique Revorêdo Chacon-Taylor and Jack Simons
383-395	Calculations of the absorption and emission spectra of p-N,N-dimethylaminobenzonitrile and analogues in solution	Anders Broo and Michael C. Zerner
397-419	Electron propagator theory and application	Ricardo Longo, Benoît Champagne and Yngve Öhrn
421-439	Orbital connections for perturbation-dependent basis sets	Jeppe Olsen, Keld L. Bak, Kenneth Ruud, Trygve Helgaker and Poul Jørgensen
441-458	Ab initio calculation of electronic circular dichroism fortrans-cyclooctene using London atomic orbitals	Keld L. Bak, Aage E. Hansen, Kenneth Ruud, Trygve Helgaker and Jeppe Olsen, et al.

Volume 90, Numbers 5-6 / March 1995

273-290	The multiconfigurational spin tensor electron propagator method (MCSTEP): Comparison with extended Koopmans' theorem results	Dodi Heryadi, Danny L. Yeager, Joseph T. Golab and Jeffrey A. Nichols
291-306	MCSCF calculation of response properties of Argon	Michał Jaszuński, Poul Jørgensen and Antonio Rizzo
307-322	Laser field induced charge transfer: Para-nitroaniline coupled to a quantum mechanical radiation field	K. V. Mikkelsen and M. Kmit
323-329	A probe of dynamical models using functional sensitivity densities with application to He⁺+Ne(2p⁶)→He⁺+Ne(2p⁵3s) and Li+I→Li⁺+I⁻	D. A. Padmavathi, Manoj K. Mishra and Herschel Rabitz
331-339	Potential energy surfaces for a mixed-valence dimer in an applied electric field	Leonel F. Murga and Mary Jo Ondrechen
341-355	Accurate electrical and spectroscopic properties ofX¹Σ⁺ BeO from coupled-cluster methods	John D. Watts, Miroslav Urban and Rodney J. Bartlett
357-381	A two-dimensional model for collisional energy transfer in bimolecular ion-molecule dynamics: M⁺+(H₂; D₂; or HD)→(MH⁺+H; MD⁺+D; MH⁺+D; or MD⁺+H)	Monique Revorêdo Chacon-Taylor and Jack Simons
383-395	Calculations of the absorption and emission spectra of p-N,N-dimethylaminobenzonitrile and analogues in solution	Anders Broo and Michael C. Zerner
397-419	Electron propagator theory and application	Ricardo Longo, Benoît Champagne and Yngve Öhrn
421-439	Orbital connections for perturbation-dependent basis sets	Jeppe Olsen, Keld L. Bak, Kenneth Ruud, Trygve Helgaker and Poul Jørgensen
441-458	Ab initio calculation of electronic circular dichroism fortrans-cyclooctene using London atomic orbitals	Keld L. Bak, Aage E. Hansen, Kenneth Ruud, Trygve Helgaker and Jeppe Olsen, et al.

Volume 91, Numbers 1-2 / April 1995

1-15	Spin density in first-row atoms from the Hiller-Sucher-Feinberg identity	Vitaly A. Rassolov and Daniel M. Chipman
17-29	The internal rotational barrier of biphenyl studied with multiconfigurational second-order perturbation theory (CASPT2)	Mercedes Rubio, Manuela Merchán and Enrique Ortí
31-46	Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function	K. Andersson
47-66	Roothaan-Hartree-Fock wave functions for cations and anions in Slater-type basis sets with doubly even tempered exponents	Toshikatsu Koga, Eri Shibata and Ajit J. Thakkar
67-71	TheT-hull approach to shape analysis	Paul G. Mezey
73-81	Theoretical characterization and many-body expansion analysis of BF₃, BCl₃, AlF₃ and AlCl₃ interactions	A. S. Shalabi, K. A. Kamel and M. M. Assem
83-90	The uncatalyzed hydrosilation reaction	Mark S. Gordon and Paul N. Day
91-108	A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol	Johan Lorentzon, Per-Åke Malmqvist, Markus Fülscher and Björn O. Roos
109-110	RECP calculations for reactions of H₂ with Pt, Os, Ir, and Re — a systematic comparison	Odd Gropen, Merethe Sjøvoll, Hege Strømsnes, Elly Karlsen and Ole Swang, et al.

Volume 91, Numbers 1-2 / April 1995

1-15	Spin density in first-row atoms from the Hiller-Sucher-Feinberg identity	Vitaly A. Rassolov and Daniel M. Chipman
17-29	The internal rotational barrier of biphenyl studied with multiconfigurational second-order perturbation theory (CASPT2)	Mercedes Rubio, Manuela Merchán and Enrique Ortí
31-46	Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function	K. Andersson
47-66	Roothaan-Hartree-Fock wave functions for cations and anions in Slater-type basis sets with doubly even tempered exponents	Toshikatsu Koga, Eri Shibata and Ajit J. Thakkar
67-71	TheT-hull approach to shape analysis	Paul G. Mezey
73-81	Theoretical characterization and many-body expansion analysis of BF₃, BCl₃, AlF₃ and AlCl₃ interactions	A. S. Shalabi, K. A. Kamel and M. M. Assem
83-90	The uncatalyzed hydrosilation reaction	Mark S. Gordon and Paul N. Day
91-108	A CASPT2 study of the valence and lowest Rydberg electronic states of benzene and phenol	Johan Lorentzon, Per-Åke Malmqvist, Markus Fülscher and Björn O. Roos
109-110	RECP calculations for reactions of H₂ with Pt, Os, Ir, and Re — a systematic comparison	Odd Gropen, Merethe Sjøvoll, Hege Strømsnes, Elly Karlsen and Ole Swang, et al.

Volume 91, Numbers 3-4 / May 1995

111-112	Preface: CECAM issue	A. Goursot, C. Mijoule and N. Russo
113-128	Structure, epr parameters, and reactivity of organic free radicals from a density functional approach	Vincenzo Barone
129-146	Association and insertion complexes of nickel with water and methanol studied using Kohn-Sham theory	René Fournier
147-156	Extension of the local-spin-density exchange-correlation approximation to multiplet states	A. D. Becke, A. Savin and H. Stoll
157-167	Density functional calculations of the structures and bond energies of Cr(CO)₆ and (η⁶-C₆H₆) Cr(CO)₂(CX) (X=O, S) complexes	E. Furet and J. Weber
169-177	Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF)₂, ArHCl and Ar₂HCl systems	Franca Mele, Tzonka Mineva, Nino Russo and Marirosa Toscano
179-186	Transition state localization by a density functional method. Applications to isomerization and symmetry-forbidden reactions	Yuri Abashkin, Nino Russo and Marirosa Toscano
187-197	Theoretical analysis of the electronic structure and reactivity of the CoP₃ core in [(triphos)CoP₃]	Alessandro Bencini, Massimo Di Vaira, Piero Stoppioni and Myriam G. Uytterhoeven
199-214	Solvent effects on isomerization equilibria: An energetic analysis in the framework of density functional theory	Francesco Lelj and Carlo Adamo
215-224	Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]³⁻ (X=Cl⁻, Br⁻)	Khalid Bellafrouh, Claude Daul, Hans U. Güdel, François Gilardoni and Jacques Weber
225-236	Bonding in C₂ and Be₂: Broken symmetry and correlation in DFT solutions	A. Goursot, J. P. Malrieu and D. R. Salahub
237-248	Ab initio molecular dynamics — Applications to the molecular and solid state physics of phosphorus	D. Hohl
249-266	Computation of oscillator strengths from Kohn-Sham wave functions: the example of small lithium clusters	Georges Gardet, François Rogemond and Henry Chermette

Volume 91, Numbers 3-4 / May 1995

111-112	Preface: CECAM issue	A. Goursot, C. Mijoule and N. Russo
113-128	Structure, epr parameters, and reactivity of organic free radicals from a density functional approach	Vincenzo Barone
129-146	Association and insertion complexes of nickel with water and methanol studied using Kohn-Sham theory	René Fournier
147-156	Extension of the local-spin-density exchange-correlation approximation to multiplet states	A. D. Becke, A. Savin and H. Stoll
157-167	Density functional calculations of the structures and bond energies of Cr(CO)₆ and (η⁶-C₆H₆) Cr(CO)₂(CX) (X=O, S) complexes	E. Furet and J. Weber
169-177	Hydrogen-bonded and van der Waals complexes studied by a Gaussian density functional method. The case of (HF)₂, ArHCl and Ar₂HCl systems	Franca Mele, Tzonka Mineva, Nino Russo and Marirosa Toscano
179-186	Transition state localization by a density functional method. Applications to isomerization and symmetry-forbidden reactions	Yuri Abashkin, Nino Russo and Marirosa Toscano
187-197	Theoretical analysis of the electronic structure and reactivity of the CoP₃ core in [(triphos)CoP₃]	Alessandro Bencini, Massimo Di Vaira, Piero Stoppioni and Myriam G. Uytterhoeven
199-214	Solvent effects on isomerization equilibria: An energetic analysis in the framework of density functional theory	Francesco Lelj and Carlo Adamo
215-224	Density-functional investigation of the excited state properties and the Jahn-Teller effect in [CrX6]³⁻ (X=Cl⁻, Br⁻)	Khalid Bellafrouh, Claude Daul, Hans U. Güdel, François Gilardoni and Jacques Weber
225-236	Bonding in C₂ and Be₂: Broken symmetry and correlation in DFT solutions	A. Goursot, J. P. Malrieu and D. R. Salahub
237-248	Ab initio molecular dynamics — Applications to the molecular and solid state physics of phosphorus	D. Hohl
249-266	Computation of oscillator strengths from Kohn-Sham wave functions: the example of small lithium clusters	Georges Gardet, François Rogemond and Henry Chermette

Volume 91, Numbers 5-6 / June 1995

267-289	Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions, implementation and application to theS₁ state of HFCO	John F. Stanton and Jürgen Gauss
291-314	Dominant representations and a markaracter table for a group of finite order	Shinsaku Fujita
315-332	Subduction of dominant representations for combinatorial enumeration	Shinsaku Fujita
333-351	Ab initio study of the HCO₃⁻/H₂O exchange in the (NH₃)₃ Zn^II(HCO₃⁻) complex	Miquel Solà, José L. Andrés, Miquel Duran, Agustí Lledós and Juan Bertrán
353-371	Polarized basis sets for high-level-correlated calculations of molecular electric properties

Volume 91, Numbers 5-6 / June 1995

267-289	Analytic energy derivatives for the equation-of-motion coupled-cluster method: Algebraic expressions, implementation and application to theS₁ state of HFCO	John F. Stanton and Jürgen Gauss
291-314	Dominant representations and a markaracter table for a group of finite order	Shinsaku Fujita
315-332	Subduction of dominant representations for combinatorial enumeration	Shinsaku Fujita
333-351	Ab initio study of the HCO₃⁻/H₂O exchange in the (NH₃)₃ Zn^II(HCO₃⁻) complex	Miquel Solà, José L. Andrés, Miquel Duran, Agustí Lledós and Juan Bertrán
353-371	Polarized basis sets for high-level-correlated calculations of molecular electric properties

Volume 92, Number 1 / July 1995

1-12	Potential energy profiles of the geometric isomerization and the thermal decomposition of diphosphene HP=PH in the ground and excited electronic states	Takayuki Fueno and Hiroshi Akagi
13-47	An analysis of the zero differential overlap approximation. Towards an improved semiempirical MO method beyond it	Christian Kollmar and Michael C. Böhm
49-59	The nature of the carbon-carbon bond in the C₂ and C₂H₂ molecules	Alessandra Forni and Maurizio Sironi
61-65	MBOHO calculations of phosphorus-carbon nuclear spin-spin coupling constants	Jian Wan and Chang-Guo Zhan

Volume 92, Number 1 / July 1995

1-12	Potential energy profiles of the geometric isomerization and the thermal decomposition of diphosphene HP=PH in the ground and excited electronic states	Takayuki Fueno and Hiroshi Akagi
13-47	An analysis of the zero differential overlap approximation. Towards an improved semiempirical MO method beyond it	Christian Kollmar and Michael C. Böhm
49-59	The nature of the carbon-carbon bond in the C₂ and C₂H₂ molecules	Alessandra Forni and Maurizio Sironi
61-65	MBOHO calculations of phosphorus-carbon nuclear spin-spin coupling constants	Jian Wan and Chang-Guo Zhan

Volume 92, Number 2 / August 1995

67-81	A theoretical study of the electronic spectra of pyridine and phosphabenzene	J. Lorentzon, M. P. Fülscher and B. O. Roos
83-96	Proton affinities of molecules containing nitrogen and oxygen: Comparing density functional results to experiment	Ann M. Schmiedekamp, Igor A. Topol and Christopher J. Michejda
97-106	Restricted random walks on graphs	Milan Randić
107-122	Investigating optimal coordinates for describing vibrational motion	Rudolph C. Mayrhofer and Edwin L. Sibert
123-131	A comparison of density functional theory withab initio approaches for systems involving first transition row metals	Allesandra Ricca and Charles W. Bauschlicher
133	Book review	Gregory J. Atchity

Volume 92, Number 2 / August 1995

67-81	A theoretical study of the electronic spectra of pyridine and phosphabenzene	J. Lorentzon, M. P. Fülscher and B. O. Roos
83-96	Proton affinities of molecules containing nitrogen and oxygen: Comparing density functional results to experiment	Ann M. Schmiedekamp, Igor A. Topol and Christopher J. Michejda
97-106	Restricted random walks on graphs	Milan Randić
107-122	Investigating optimal coordinates for describing vibrational motion	Rudolph C. Mayrhofer and Edwin L. Sibert
123-131	A comparison of density functional theory withab initio approaches for systems involving first transition row metals	Allesandra Ricca and Charles W. Bauschlicher
133	Book review	Gregory J. Atchity

Volume 92, Number 3 / September 1995

135-147	Direct solution of H₂⁺ Schrödinger equation using the hyperspherical coordinate	Wensheng Bian and Conghao Deng
149-181	Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
183-198	Large atomic natural orbital basis sets for the first transition row atoms	Charles W. Bauschlicher

Volume 92, Number 3 / September 1995

135-147	Direct solution of H₂⁺ Schrödinger equation using the hyperspherical coordinate	Wensheng Bian and Conghao Deng
149-181	Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions
183-198	Large atomic natural orbital basis sets for the first transition row atoms	Charles W. Bauschlicher

Volume 92, Number 4 / October 1995

199-210	A theoretical study on the ionization of furan with analysis of vibrational structure of the photoelectron spectra	Kouichi Takeshita and Yuichi Yamamoto
211-226	A vibrational CASSCF study of stretch-bend interactions and their influence on infrared intensities in the water molecule	F. Culot, F. Laruelle and J. Liévin
227-239	A theoretical determination of the electronic spectrum of formaldehyde	Manuela Merchán and Björn O. Roos
241-252	Totally dressed SDCI calculations: An application to HF and F₂	J. Sánchez-Marín, I. Nebot-Gil, D. Maynau and J. P. Malrieu
253-267	Electron correlation and relativistic effects in the coinage metal compounds

Volume 92, Number 4 / October 1995

199-210	A theoretical study on the ionization of furan with analysis of vibrational structure of the photoelectron spectra	Kouichi Takeshita and Yuichi Yamamoto
211-226	A vibrational CASSCF study of stretch-bend interactions and their influence on infrared intensities in the water molecule	F. Culot, F. Laruelle and J. Liévin
227-239	A theoretical determination of the electronic spectrum of formaldehyde	Manuela Merchán and Björn O. Roos
241-252	Totally dressed SDCI calculations: An application to HF and F₂	J. Sánchez-Marín, I. Nebot-Gil, D. Maynau and J. P. Malrieu
253-267	Electron correlation and relativistic effects in the coinage metal compounds

Volume 92, Number 5 / November 1995

269-280	A MNDO study of carbon clusters with specifically fitted parameters	Shiuh-ping Tseng, Min-yi Shen and Chin-hui Yu
281-295	Why do the second row transition metal atoms prefer 5s¹4d^m+1 to 5s²4d^m?
297-303	Theoretical studies on the photochromic processes of 4-bromo-N-salicylideneaniline	Wei-Hai Fang, Xiao-Zeng You and Zhen Yin
305-313	An efficient improvement of the string-based direct selected CI algorithm	Àngels Povill and Jaime Rubio
315-326	N₂ activation by iron-sulfur complexes

Volume 92, Number 6 / December 1995

327-332	High levelab initio stabilization energies of benzene	Mikhail N. Glukhovtsev and Sergei Laiter
333-338	Three properties of relative shape envelopes of molecular electron density contours	Paul G. Mezey
339-349	An efficient data compression method for the Davidson subspace diagonalization scheme	Holger Dachsel and Hans Lischka
351-359	Theoretical study on the electronic spectrum of TcO₄⁻	J. Hasegawa, K. Toyota, M. Hada, H. Nakai and H. Nakatsuji
361-367	Theoretical study of the protonation of square-planar palladium(II) complexes. Assessment of basis set and correlation effects	A. Milet and A. Dedieu
369-381	A geometry optimization benchmark using highly correlated wavefunctions (FCI and MRD-CI)	Josep Maria Anglada and Josep Maria Bofill

Volume 92, Number 6 / December 1995

327-332	High levelab initio stabilization energies of benzene	Mikhail N. Glukhovtsev and Sergei Laiter
333-338	Three properties of relative shape envelopes of molecular electron density contours	Paul G. Mezey
339-349	An efficient data compression method for the Davidson subspace diagonalization scheme	Holger Dachsel and Hans Lischka
351-359	Theoretical study on the electronic spectrum of TcO₄⁻	J. Hasegawa, K. Toyota, M. Hada, H. Nakai and H. Nakatsuji
361-367	Theoretical study of the protonation of square-planar palladium(II) complexes. Assessment of basis set and correlation effects	A. Milet and A. Dedieu
369-381	A geometry optimization benchmark using highly correlated wavefunctions (FCI and MRD-CI)	Josep Maria Anglada and Josep Maria Bofill

Volume 93, Number 1 / January 1996

1-16	Diagrammatic valence bond studies on hemocyanin	Pravat Kumar Mandal, P. T. Manoharan, Bhabadyuti Sinha and S. Ramasesha
17-33	Strained delocalized carbenoid ring systems — A theoretical investigation	Mats H. M. Olsson, Piotr Borowski and Björn O. Roos
35-48	Graphical representation of a new algorithm for nonorthogonalab initio valence bond calculations	Jiabo Li
49-59	New general formulas for matrix elements of the free-particle Green's function over Cartesian Gaussians	Petr Čársky, Vojtěch Hrouda and Martin Polášek

Volume 93, Number 1 / January 1996

1-16	Diagrammatic valence bond studies on hemocyanin	Pravat Kumar Mandal, P. T. Manoharan, Bhabadyuti Sinha and S. Ramasesha
17-33	Strained delocalized carbenoid ring systems — A theoretical investigation	Mats H. M. Olsson, Piotr Borowski and Björn O. Roos
35-48	Graphical representation of a new algorithm for nonorthogonalab initio valence bond calculations	Jiabo Li
49-59	New general formulas for matrix elements of the free-particle Green's function over Cartesian Gaussians	Petr Čársky, Vojtěch Hrouda and Martin Polášek

Volume 93, Number 2 / February 1996

61-65	On hydrogen-bonded complexes: the case of (HF)₂	Martin Quack and Martin A. Suhm
67-78	Topology of density difference and force analysis
79-85	Topology and least motion
87-99	Analytical first derivatives of the energy in the MNDO half-electron open-shell treatment	S. Patchkovskii and W. Thiel
101-129	Polarized basis sets for high-level-correlated calculations of molecular electric properties

Volume 93, Number 2 / February 1996

61-65	On hydrogen-bonded complexes: the case of (HF)₂	Martin Quack and Martin A. Suhm
67-78	Topology of density difference and force analysis
79-85	Topology and least motion
87-99	Analytical first derivatives of the energy in the MNDO half-electron open-shell treatment	S. Patchkovskii and W. Thiel
101-129	Polarized basis sets for high-level-correlated calculations of molecular electric properties

Volume 93, Number 3 / March 1996

131-140	Accurate electric multipole moments for HCN and HCP from CCSD(T) calculations with large Gaussian basis sets	George Maroulis and Claude Pouchan
141-156	Fully relativistic pseudopotentials for alkaline atoms: Dirac-Hartree-Fock and configuration interaction calculations of alkaline monohydrides	M. Dolg
157-163	Kinetic energy analysis of atomic multiplets
165-176	On the definition of valence of functional groups in molecules	Robert Ponec, Matthias Krack and Karl Jug
177-189	Effect of crystal potential on dynamic polarizability of negative ions	D. Ray, P. C. Schmidt and Alarich Weiss
191-197	Spectral moments of polymer graphs	Ivan Gutman and Vladimir R. Rosenfeld

Volume 93, Number 3 / March 1996

131-140	Accurate electric multipole moments for HCN and HCP from CCSD(T) calculations with large Gaussian basis sets	George Maroulis and Claude Pouchan
141-156	Fully relativistic pseudopotentials for alkaline atoms: Dirac-Hartree-Fock and configuration interaction calculations of alkaline monohydrides	M. Dolg
157-163	Kinetic energy analysis of atomic multiplets
165-176	On the definition of valence of functional groups in molecules	Robert Ponec, Matthias Krack and Karl Jug
177-189	Effect of crystal potential on dynamic polarizability of negative ions	D. Ray, P. C. Schmidt and Alarich Weiss
191-197	Spectral moments of polymer graphs	Ivan Gutman and Vladimir R. Rosenfeld

Volume 93, Number 4 / April 1996

199-210	Ab Initio studies on the rotational equilibria of 2-substituted furan and thiophene carbonyl derivatives	In-Suk Han, Chang Kon Kim, Hak Jin Jung and Ikchoon Lee
211-233	Generalized doubly symbolic formulation for integral-driven direct configuration interaction method	Yuji Mochizuki, Naoki Nishi, Yukio Hirahara and Toshikazu Takada
235-241	Magnetic hyperpolarizabilities in a cubic response formulation	Dan Jonsson, Patrick Norman, Olav Vahtras and Hans Ågren
243-258	A theoretical study on the ionization of tetrafluoroethylene with analysis of vibrational structure of the photoelectron spectra	Kouichi Takeshita

Volume 93, Number 4 / April 1996

199-210	Ab Initio studies on the rotational equilibria of 2-substituted furan and thiophene carbonyl derivatives	In-Suk Han, Chang Kon Kim, Hak Jin Jung and Ikchoon Lee
211-233	Generalized doubly symbolic formulation for integral-driven direct configuration interaction method	Yuji Mochizuki, Naoki Nishi, Yukio Hirahara and Toshikazu Takada
235-241	Magnetic hyperpolarizabilities in a cubic response formulation	Dan Jonsson, Patrick Norman, Olav Vahtras and Hans Ågren
243-258	A theoretical study on the ionization of tetrafluoroethylene with analysis of vibrational structure of the photoelectron spectra	Kouichi Takeshita

Volume 93, Number 5 / May 1996

259-267	Complete to second-orderab initio level calculations of electronicg-tensors	G. H. Lushington and F. Grein
269-279	Electronic structures of superconductors YBa₂Cu_3−xM_xO_y (M=Sn, Ni)	Li Ming, Deng Chuanyue and Fu Wentao
281-301	The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges	R. Evan Easton, David J. Giesen, Andrew Welch, Christopher J. Cramer and Donald G. Truhlar
303-313	A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation	John F. Stanton and Jürgen Gauss
315	Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results	Walter Thiel and Alexander A. Voityuk

Volume 93, Number 5 / May 1996

259-267	Complete to second-orderab initio level calculations of electronicg-tensors	G. H. Lushington and F. Grein
269-279	Electronic structures of superconductors YBa₂Cu_3−xM_xO_y (M=Sn, Ni)	Li Ming, Deng Chuanyue and Fu Wentao
281-301	The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial charges	R. Evan Easton, David J. Giesen, Andrew Welch, Christopher J. Cramer and Donald G. Truhlar
303-313	A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation	John F. Stanton and Jürgen Gauss
315	Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results	Walter Thiel and Alexander A. Voityuk

Volume 93, Number 6 / June 1996

317-331	Parallel direct four-index transformations	Adrian T. Wong, Robert J. Harrison and Alistair P. Rendell
333-342	Ab initio MP2 study of the HF ... ClF complex using various extended basis sets and bond functions	Josefredo R. Pliego, Stella M. Resende and Wagner B. De Almeida
343-366	Modern valence bond representations of CASSCF wavefunctions	Thorstein Thorsteinsson, David L. Cooper, Joseph Gerratt, Peter B. Karadakov and Mario Raimondi

Volume 93, Number 6 / June 1996

317-331	Parallel direct four-index transformations	Adrian T. Wong, Robert J. Harrison and Alistair P. Rendell
333-342	Ab initio MP2 study of the HF ... ClF complex using various extended basis sets and bond functions	Josefredo R. Pliego, Stella M. Resende and Wagner B. De Almeida
343-366	Modern valence bond representations of CASSCF wavefunctions	Thorstein Thorsteinsson, David L. Cooper, Joseph Gerratt, Peter B. Karadakov and Mario Raimondi

Volume 94, Number 1 / July 1996

1-12	Relationship between oxygen content and superconductivity of Tl_0.5Pb_0.5Sr₂CuO_y(_y≈5)	Li Ming
13-22	AM1 study of Wolff and 1,2-hydrogen shift rearrangements of β-oxy-α-Diazo carbonyl compounds	F. Enriquez, F. J. López-Herrera, J. J. Quirante and F. Sarabia
23-37	Theoretical and experimental studies of electronic effects and second-order nonlinear optical properties of some benzenecarbothioates and benzenecarbodithioates	Alain Botrel, André Darchen, Brigitte Negroni, Isabelle Ledoux and Joseph Zyss
39-51	Optimization of Gaussian basis sets for Dirac-Hartree-Fock calculations	Kenneth G. Dyalll and Knut Fægri
53-66	Supersymmetry and the Hartmann potential of theoretical chemistry	Gardo Garnet Blado

Volume 94, Number 1 / July 1996

1-12	Relationship between oxygen content and superconductivity of Tl_0.5Pb_0.5Sr₂CuO_y(_y≈5)	Li Ming
13-22	AM1 study of Wolff and 1,2-hydrogen shift rearrangements of β-oxy-α-Diazo carbonyl compounds	F. Enriquez, F. J. López-Herrera, J. J. Quirante and F. Sarabia
23-37	Theoretical and experimental studies of electronic effects and second-order nonlinear optical properties of some benzenecarbothioates and benzenecarbodithioates	Alain Botrel, André Darchen, Brigitte Negroni, Isabelle Ledoux and Joseph Zyss
39-51	Optimization of Gaussian basis sets for Dirac-Hartree-Fock calculations	Kenneth G. Dyalll and Knut Fægri
53-66	Supersymmetry and the Hartmann potential of theoretical chemistry	Gardo Garnet Blado

Volume 94, Number 2 / September 1996

67-73	A theoretical evaluation of steric and electronic effects on the structure of [OsO4 (NR3)] (NR3=bulky chiral alkaloid derivative) complexes	Gregori Ujaque, Feliu Maseras and Agustí Lledós 75-91 Electric properties of the water molecule in 1A1, 1B1, and 3B1 electronic states: Refined CASSCF and CASPT2 calculations	Stephane Klein, Elise Kochanski, Alain Strich and Andrzej J. Sadlej 93-104 Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas–Kroll (no-pair) approximation
105-124	Pseudo-point groups and chronality in enumeration of reaction pairs	Shinsaku Fujita

Volume 94, Number 2 / September 1996

67-73	A theoretical evaluation of steric and electronic effects on the structure of [OsO4 (NR3)] (NR3=bulky chiral alkaloid derivative) complexes	Gregori Ujaque, Feliu Maseras and Agustí Lledós 75-91 Electric properties of the water molecule in 1A1, 1B1, and 3B1 electronic states: Refined CASSCF and CASPT2 calculations	Stephane Klein, Elise Kochanski, Alain Strich and Andrzej J. Sadlej 93-104 Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas–Kroll (no-pair) approximation
105-124	Pseudo-point groups and chronality in enumeration of reaction pairs	Shinsaku Fujita

Volume 94, Number 3 / September 1996

125-141	Young operator methods for fermion systems	Yaxiong Yu, Pancracio Palting and Ying-Nan Chiu
143-154	A theoretical determination of the electronic spectrum of Methylenecyclopropene	Manuela Merchant, Remedios González-Luque and Björn O. Roos
155-176	Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field	M. C. Caputo, M. B. Ferraro and P. Lazzeretti
177-182	T-hull relations for shape envelopes of molecular contours	Douglas J. Klein and Paul G. Mezey
183-184	Book review	J. Paldus Waterloo
185	Announcement

Volume 94, Number 3 / September 1996

125-141	Young operator methods for fermion systems	Yaxiong Yu, Pancracio Palting and Ying-Nan Chiu
143-154	A theoretical determination of the electronic spectrum of Methylenecyclopropene	Manuela Merchant, Remedios González-Luque and Björn O. Roos
155-176	Theoretical study of magnetic properties of ammonia molecule in nonuniform magnetic field	M. C. Caputo, M. B. Ferraro and P. Lazzeretti
177-182	T-hull relations for shape envelopes of molecular contours	Douglas J. Klein and Paul G. Mezey
183-184	Book review	J. Paldus Waterloo
185	Announcement

Volume 94, Number 4 / October 1996

187-203	Core and valence electrons in atoms and ions: configuration interaction calculations	Normand Desmarais and Sándor Fliszár
205-212	Isostationary functions for multimode and multilevel Jahn-Teller systems	A. Ceulemans and L. F. Chibotaru
213-222	Numerical investigations of different orders of relativistic effects in atomic shells	K. Molzberger and W. H. Eugen Schwarz
223-231	A model study of intramolecular energy transfer in polyatomic molecular reactions	Meishan Zhao
233-245	Exact transformations of CI spaces, VB representations of CASSCF wavefunctions and the optimization of VB wavefunctions	Thorstein Thorsteinsson and David L. Cooper

Volume 94, Number 4 / October 1996

187-203	Core and valence electrons in atoms and ions: configuration interaction calculations	Normand Desmarais and Sándor Fliszár
205-212	Isostationary functions for multimode and multilevel Jahn-Teller systems	A. Ceulemans and L. F. Chibotaru
213-222	Numerical investigations of different orders of relativistic effects in atomic shells	K. Molzberger and W. H. Eugen Schwarz
223-231	A model study of intramolecular energy transfer in polyatomic molecular reactions	Meishan Zhao
233-245	Exact transformations of CI spaces, VB representations of CASSCF wavefunctions and the optimization of VB wavefunctions	Thorstein Thorsteinsson and David L. Cooper

Volume 94, Number 5 / November 1996

247-256	A comparative QCISD(T), DFT and MCSCF study of the unimolecular, decomposition of the N-chloro-α-glycine anion in gas phase	J. J. Queralt, V. S. Safont, V. Moliner and J. Andrés
257-269	Analytical form of the interaction energy of radicals at short and long distances	Marek Narożnik and Jan Niedzielski
271-285	Energy levels of the weakly interacting radicals	Marek Naroznik and Jan Niedzielski
287-295	Multipole-based calculation of the polarization energy	John B. O. Mitchell
297-310	DFT and MO calculations of atomic and molecular chemisorption energies on surface cluster models	Luciano Triguero, Ulf Wahlgren, Lars G. M. Pettersson and Per Siegbahn

Volume 94, Number 6 / December 1996

311-331	Study on the behavior of energy convergence in ab initio crystal orbital calculations	Hiroyuki Teramae
333-344	Perturbative calculation of intermolecular interactions in orthogonalized or biorthogonal basis sets	P. R. Surján and C. Pérez del Valley
345-381	The electron correlation cusp

Volume 95, Number 1 / January 1997

1-12

Diatomic interaction energies in the topological theory of atoms in molecules

Anibal Sierraalta and Gernot Frenking

13-34

An integral direct, distributed-data, parallel MP2 algorithm

Martin Schütz and Roland Lindh

35-47

Spin–orbit corrections to the indirect nuclear spin–spin coupling constants in XH4 (X=C, Si, Ge, and Sn)

Sheela Kirpekar, Hans Jørgen Aagaard Jensen and Jens Oddershede

49-62

Møller–Plesset correlation energies in a localized orbital basis using a Laplace transform technique

Angela K. Wilson and Jan Almlöf

Volume 95, Numbers 1-2 / January 1997

1-12	Diatomic interaction energies in the topological theory of atoms in molecules	Anibal Sierraalta and Gernot Frenking
13-34	An integral direct, distributed-data, parallel MP2 algorithm	Martin Schütz and Roland Lindh
35-47	Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH₄ (X = C, Si, Ge, and Sn)	Sheela Kirpekar, Hans Jørgen Aagaard Jensen and Jens Oddershede
49-62	Møller-Plesset correlation energies in a localized orbital basis using a Laplace transform technique	Angela K. Wilson and Jan Almlöf

Volume 95, Numbers 3-4 / March 1997

63-65	On chiral pathways inEⁿ: A dimensional analysis	Noham Weinberg and Kurt Mislow
67-79	The delocalisation energy of benzene and the non-empirical MO theory	Melvyn P. Melrose
81-95	A method for population and bonding analyses in calculations with extended basis sets	Wenjian Liu and Lemin Li
97-98	A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation (Erratum)	John F. Stanton and Jürgen Gauss
99-112	Molecular structures of mononitroanilines and their thermal decomposition products	P. C. Chen, W. Lo and K. H. Hu
113-130	Analytical Hartree-Fock electron densities for atoms He through Lr	Toshikatsu Koga
131-150	Symmetry adaptation and the utilization of point group symmetry in valence bond calculations, including CASVB	Thorstein Thorsteinsson, David L. Cooper, Joseph Gerratt and Mario Raimondi
113-130	Analytical Hartree–Fock electron densities for atoms He through Lr	Toshikatsu Koga

Volume 95, Numbers 5-6 / March 1997

151-163	Possible binding orientations ofβ-lactams withinStaphylococcus aureus POβ-lactamase suggest factors involved inβ-lactamase resistance	J. Frau and S. L. Price
165-200	Correlation effects in a few-particle one-dimensional Coulomb-interacting system	S. Olszewski, T. Rolinski, M. Cinal and T. Kwiatkowski
201-213	Theoretical study of thermal decomposition of azomethane	Imrich Vrábel, Stanislav Biskupič and Andrej Staško
215-241	Size-consistent single-reference methods for electronic correlation: a unified formulation through intermediate hamiltonian theory	José Sánchez-Marín, Ignacio Nebot-Gil, Jean Paul Malrieu, Jean Louis Heully and Daniel Maynau
243-244	Announcement
151-163	Possible binding orientations of β-lactams within Staphylococcus aureus PC1 β-lactamase suggest factors involved in	J. Frau and S. L. Price

Volume 96, Number 1 / April 1997

2-6	Divide-and-conquer calculations for clean surfaces and surface adsorption	Tianhai Zhu, Wei Pan and Weitao Yang
7-10	Coupled-cluster vibrational frequencies for open, ring and superoxide sulfur dioxide	Charles B. Kellogg and Henry F. Schaefer
11-13	Is the ˜c state of CH2 linear or bent?	Charles W. Bauschlicher Jr.
14-22	Kinetic partitioning mechanism as a unifying theme in the folding of biomolecules	D. Thirumalai, D. K. Klimov and S. A. Woodson
23-30	Approximation of the molecular electrostatic potential in a gaussian density functional method	M. Leboeuf, A. M. Köster and D. R. Salahub
31-38	Quantum dynamics study of Li + HF reaction	Wei Zhu, Dunyou Wang and John Z. H. Zhang
39-43	A new formulation of the PCM solvation method: PCM-QINTn	Christian Silvio Pomelli and Jacopo Tomasi
44-50	Electron correlation effects on the shape of the Kohn–Sham molecular orbital	Oleg V. Gritsenko and Evert Jan Baerends
51-55	OH stretch IR spectra of (H2O)3 and benzene-(H2O)3	S. Y. Fredericks, J. M. Pedulla, K. D. Jordan and T. S. Zwier
56-60	Conformational analysis of carbonic anhydrase inhibitors using ab initio molecular orbital methods. 1. Rotational isomerism in methane sulfonamide anion, CH3-SO2-NH−	Mark A. Murcko
61-70	Computationally useful bridge diagram series for the structure and thermodynamics of Lennard-Jones fluids	John Perkyns and B. Montgomery Pettitt

Volume 96, Number 2 / July 1997

71-74	On the role of single excitations in quasi-degenerate perturbation theory	Zoran Konkoli, Zhi He and Dieter Cremer
75-83	The Beijing four-component density functional program package (BDF) and its application to EuO, EuS, YbO and YbS	Wenjian Liu, Gongyi Hong, Dadi Dai, Lemin Li and Michael Dolg
84-91	A case against large cluster-induced nonequilibrium solvent effects in supercritical water	Huaqiang Luo and Susan C. Tucker
92-104	Relativistic effects in nuclear quadrupole coupling	Pekka Pyykkö and Michael Seth
105-113	Solvent effects on tautomerism equilibria in heterocycles	F. J. Luque, J. M. López-Bes, J. Cemeli, M. Aroztegui and M. Orozco
114-121	A model VBCI calculation on the state correlation diagram for radical abstraction and addition reactions	A. Salikhov and H. Fischer
122-128	Core and valence regions of molecules	Sándor Fliszár
129-134	A molecular design view on the first hyperpolarizability of salicylideneaniline derivatives	Yong Zhang, Cun-Yuan Zhao, Wei-Hai Fang and Xiao-Zeng You
135-139	Analogy between real irreducible tensor operator and molecular two-particle operator	Shi-Jun Zhong, Yin-Gui Wang and Qian-Er Zhang

Volume 96, Number 3 / August 1997

141-145	On the reduced and oxidized forms of the FeMo- cofactor of Azotobacter vinelandii nitrogenase	Krassimir K. Stavrev and Michael C. Zerner
146-150	Different van der Waals radii for organic and inorganic halogen atoms: a significant improvement in IMOMM performance	Gregori Ujaque, Feliu Maseras and Odile Eisenstein
151-156	Solvent effects on the nπ* transition of pyrimidine in aqueous solution	Jiali Gao and Kyoungrim Byun
157-165	The vibrational spectra of the boron halides and their molecular complexes, part 5
166-175	Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll approximation
176-194	Global potential energy surfaces for the lowest two 1A′ states of ozone	G. J. Atchity and K. Ruedenberg
195-204	The intersection seam between the 11A′ and 21A′ states of ozone	G. J. Atchity, K. Ruedenberg and A. Nanayakkara
205-211	Perimetric scale-shape coordinates for triatomic molecules	G. J. Atchity and K. Ruedenberg

Volume 96, Number 4 / May 1997

213-216	Differentiating between hydrogen and fluorine on a diamond surface	Charles W. Bauschlicher Jr. and Marzio Rosi
217-222	Bond functions and many-body effects of the helium trimer	A. S. Shalabi and A. M. EL-Nahas
223-242	On obtaining localized bonding schemes from delocalized molecular-orbital wave functions	Vinzenz Bachler
243-247	Contracted Gaussian-type basis functions revisited II. Atoms Na through Ar	Hiroshi Tatewaki, Toshikatsu Koga and Hiroyuki Takashima
248-255	Atomic ionization potentials and electron affinities with relativistic and mass corrections	Toshikatsu Koga, Hidenori Aoki, J. M. Garcia de la Vega and Hiroshi Tatewaki
256-260	The evaluation of spectral moments for molecular graphs of phenylenes	Svetlana Marković and Aleksandra Stajković
261-268	Assignment of conformation-sensitive near-infrared bands in high-spin ferrous haemoproteins.
269-276	Spin-adapted multipartitioning perturbation theory	Andréi Zaitsevskii and Jean-Paul Malrieu

Volume 97, Numbers 1-4 / October 1997

3-4	Biography of Jan Erik Almlöf
5-9	Publications of Jan Erik Almlöf
10-13	Methods for rapid evaluation of electron repulsion integrals in large-scale LCGO calculations	Jan Erik Almlöf
14-40	Direct SCF direct static-exchange calculations of electronic spectra	Hans Ågren, Vincenzo Carravetta, Olav Vahtras and Lars G. M. Pettersson
41-46	A minimal distortion localization of occupied orbitals in supermolecule calculations of intermolecular interactions	G. Reza Ahmadi and I. Røeggen
47-58	Determination of diabatic states through enforcement of configurational uniformity	Gregory J. Atchity and Klaus Ruedenberg
59-66	The inner-hydrogen migration in free base porphyrin	Jon Baker, Pawel M. Kozlowski, Andrzej A. Jarzecki and Peter Pulay
67-71	Corannulene-based fullerene fragments C20H10-C50H10: when does a buckybowl become a buckytube?	Kim K. Baldridge and Jay S. Siegel
72-80	A comparative study of high-spin manganese and iron complexes	Margareta R. A. Blomberg and Per E. M. Siegbahn
81-87	An ab initio analysis of the electronic structure and harmonic frequencies of nickel porphyrin	Mari Carmen Piqueras and Celeste McMichael Rohlfing
88-95	Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions	Galina Chaban, Michael W. Schmidt and Mark S. Gordon
96-109	Extremely localized molecular orbitals (ELMO): a non-orthogonal Hartree-Fock method	Marc Couty, Craig A. Bayse and Michael B. Hall
110-118	Bond lengths and reorganization energies in fullerenes and their ions	Grigorijus Duškesas and Sven Larsson
119-124	Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials	Karin Eichkorn, Florian Weigend, Oliver Treutler and Reinhart Ahlrichs
125-135	Spinor optimization for a relativistic spin-dependent CASSCF program	Timo Fleig, Christel M. Marian and Jeppe Olsen
136-142	A theoretical study of the N8 cubane to N8 pentalene isomerization reaction	Laura Gagliardi, Stefano Evangelisti, Per-Olof Widmark and Björn O. Roos
143-149	Valence ionization potentials and cation radicals of prototype porphyrins. The remarkable performance of nonlocal density functional theory	Abhik Ghosh and Torgil Vangberg
150-157	A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models	Asger Halkier, Henrik Koch, Poul Jørgensen, Ove Christiansen and Ida M. Beck Nielsen, et al.
158-163	The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development	Rick A. Kendall and Herbert A. Früchtl
164-176	Multiple basis sets in calculations of triples corrections in coupled-cluster theory	Wim Klopper, Jozef Noga, Henrik Koch and Trygve Helgaker
177-184	Direct relativistic MP2: properties of ground state CuF, AgF and AuF	Jon K. Laerdahl, Trond Saue and Knut Faegri Jr.
185-194	A challenge for density functional theory: the XONO and XNO2 (X=F, Cl, and Br) molecules	Timothy J. Lee, Charles W. Bauschlicher Jr. and Dylan Jayatilaka
195-202	Density functional theory and post-Hartree-Fock studies on molecular structure and harmonic vibrational spectrum of formaldehyde	Jerzy Leszczynski, Lionel Goodman and Józef S. Kwiatkowski
203-210	On the significance of the trigger reaction in the action of the calicheamicin γ1I anti-cancer drug	Roland Lindh, Ulf Ryde and Martin Schütz
211-226	Network computing: the Hartree-Fock calculation as a model	Hans Peter Lüthi
227-231	Coupling between the convergence behavior of basis set and electron correlation: a quantitative study	Jan M. L. Martin
232-239	Effective dynamic correlation in multiconfigurational wave-function calculations on atoms and molecules	Itai Panas and Anders Snis
240-250	Molecular integrals over Gaussian-type geminal basis functions	B. Joakim Persson and Peter R. Taylor
251-259	Benchmark calculations with correlated molecular wave functions
260-270	Expectation values of operators in approximate two-component relativistic theories	Maria Barysz and Andrzej J. Sadlej
271-276	Structures and vibrational spectra for protonated carbonyl sulfide	Svein Saebø, Maria M. Sanz and Stephen C. Foster
277-282	Formation of 2-hexene by cationic dimerization of propene: an ab initio and density functional theory study	N. Salhi-Benachenhou, J. R. Alvarez-Idaboy, S. Lunell and L. A. Eriksson
283-288	Electronic structure of axially ligated rhodium carboxylates: π back-bonding revisited	Andrew L. Sargent, Mark E. Rollog and Cassandra T. Eagle
289-300	Hydrogen transfer in the presence of amino acid radicals	Per E. M. Siegbahn, Margareta R. A. Blomberg and Robert H. Crabtree
301-312	A determinantal approach to spin-orbit configuration interaction	Merethe Sjøvoll, Odd Gropen and Jeppe Olsen
313-316	The unimolecular chemistry of protonated glycine and the proton affinity of glycine: a computational model	Einar Uggerud
317-323	Variational transition state theory without the minimum-energy path	Jordi Villa and Donald G. Truhlar
324-330	Ab initio calculations of the
331-340	RI-MP2: first derivatives and global consistency	Florian Weigend and Marco Häser
341-349	The X˜1A1, a˜3B1, a˜1B˜1, and B˜1A1 electronic states of SiH2	Yukio Yamaguchi, Timothy J. Van Huis, C. David Sherrill and Henry F. Schaefer III

Volume 98, Number 1 / October 1997

1-4	Analytical first derivatives of the energy for small CI expansions	S. Patchkovskii and W. Thiel
5-15	Ab initio self-consistent reaction field calculations on amino acids: asparagine zwitterions in polar medium and gas phase	J. T. López Navarrete, J. Casado, V. Hernández and F. J. Ramírez
16-24	Kohn-Sham potentials corresponding to Slater and Gaussian basis set densities	P. R. T. Schipper, O. V. Gritsenko and E. J. Baerends
25-32	Contracted polarization functions for the atoms helium through neon	Takeshi Noro, Masahiro Sekiya and Toshikatsu Koga
33-41	Calculations of rate constants for reactions of first and second row cations	A. I. González, D. C. Clary and M. Yáñez
42-49	Reliability of MEP and MEP-derived properties computed from DFT methods for molecules containing P, S and CL	Robert Soliva, Francisco J. Luque and Modesto Orozco
50-56	Application of the iterative difference-dedicated configuration interaction method to the determination of excitation energies in some benchmark systems: Be, CH+, BH and CH2	V. M. García, M. Reguero and R. Caballol
57-63	Multireference perturbation CI I. Extrapolation procedures with CAS or selected zero-order spaces	Celestino Angeli, Renzo Cimiraglia, Maurizio Persico and Alessandro Toniolo

Volume 98, Numbers 2-3 / December 1997

65-67	On the calculation of a limit for infinite systems from data on finite systems	Daniel A. Morales
68-70	Approximate molecular relativistic Dirac-Coulomb calculations using a simple Coulombic correction	Lucas Visscher
71-74	Contracted polarization functions for B to Ar	Hiroshi Tatewaki, Tomohiro Hashimoto and Kimihiko Hirao
75-84	CCSD(T) expectation value calculations of first-order properties	Miroslav Medveď, Miroslav Urban and Jozef Noga
85-109	A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents	David J. Giesen, Gregory D. Hawkins, Daniel A. Liotard, Christopher J. Cramer and Donald G. Truhlar
110-116	A potential harmonic method for the three-body coulomb problem	Wensheng Bian and Conghao Deng
117-128	Multireference perturbation CI II. Selection of the zero-order space	Celestino Angeli and Maurizio Persico
129-136	Analytical Hartree-Fock electron densities for singly charged cations and anions	Toshikatsu Koga and Hisashi Matsuyama
137-153	The alternant hydrocarbon pairing theorem and all-valence electrons theory. An approximate LCOAO theory for the electronic absorption and MCD spectra of conjugated organic compounds, part 2	Jens Spanget-Larsen

Volume 98, Number 4 / January 1998

155-164	FSGO band structure calculations of polyethers in Fourier space	I. Flamant, J. G. Fripiat and J. Delhalle
165-170	A CSF-based multi-reference coupled pair approximation
171-181	Overcoming barriers in macromolecular simulations: non-Boltzmann thermodynamic integration	Nobuyuki Ota and Axel T. Brünger
182-191	Superposition of nonorthogonal Slater determinants towards electron correlation problems	Seiichiro Ten-no
192-196	Solution of the Schrödinger equation for two different molecular potentials by the Nikiforov-Uvarov method	Fevzi Büyükiliç, Harun Egˇrifes and Dogˇan Demirhan
197-201	A criterion for the confluence of two seams of conical intersection in triatomic molecules	David R. Yarkony
202-205	Calculation of quantum mechanical free energy at low temperature	Jenn-Kang Hwang
206-211	The Role of Electrostatics in Chemistry

Volume 99, Number 1 / February 1998

1-7	An efficient treatment of kinematic factors in pseudo-relativistic calculations of electronic structure	Merethe Sjøvoll, Hilde Fagerli, Odd Gropen, Jan Almlöf and Bernd Schimmelpfennig, et al.
8-17	Optimization of virtual orbitals in the framework of a multiconfiguration spin-coupled wave function	Nick J. Clarke, Mario Raimondi, Maurizio Sironi, Joseph Gerratt and David L. Cooper
18-28	First principles calculation of the thermodynamic properties of silicon clusters	David W. Dean and James R. Chelikowsky
29-33	Why are buckyonions round?	Kevin R. Bates and Gustavo E. Scuseria
34-43	Variation of surface partition in GEPOL: effects on solvation free energy and free-energy profiles	Christian S. Pomelli and Jacopo Tomasi
44-52	Second-order quantum similarity measures from intracule and extracule densities	Xavier Fradera, Miquel Duran and Jordi Mestres
53-59	Perturbation calculation of the interaction energy using orthogonalized orbitals	Viliam Laurinc, Vladimír Lukeś and Stanislav Biskupič
60-63	Hydrogen bonding and dissociation effects on the gas phase proton transfer reactions of ozone	R. Contreras, V. S. Safont, J. Andrés, P. Pérez and A. Aizman, et al.
64-67	Spin-coupled calculations based on projected spin eigenfunctions	Britt Friis-Jensen, David L. Cooper and Sten Rettrup
68-70	On the validity of the counterpoise correction for the basis set superposition error including the fragment relaxation terms	V. M. Rayón and J. A. Sordo

Volume 99, Number 2 / April 1998

71-82	Density functional calculations of NMR chemical shifts and ESR g-tensors	Georg Schreckenbach and Tom Ziegler
83-87	A comparative analysis of Hartree-Fock and Kohn-Sham orbital energies	Peter Politzer and Fakher Abu-Awwad
88-94	Theoretical investigation on the GaH molecule and its positive ion	Yuji Mochizuki and Kiyoshi Tanaka
95-99	The singlet and triplet states of phenyl cation. A hybrid approach for locating minimum energy crossing points between non-interacting potential energy surfaces	Jeremy N. Harvey, Massimiliano Aschi, Helmut Schwarz and Wolfram Koch
100-105	Fock space multireference coupled cluster theory: noniterative inclusion of triples for excitation energies	Nayana Vaval, Sourav Pal and Debashis Mukherjee
106-112	The vibrational frequencies of CaO2, ScO2, and TiO2: a comparison of theoretical methods	Marzio Rosi, Charles W. Bauschlicher, George V. Chertihin and Lester Andrews
113-115	Can triple bonds exist between gold and main-group elements?	Pekka Pyykkö and Toomas Tamm
116-123	Isocyanides as hydrogen bond acceptors	Ibon Alkorta, Isabel Rozas and Jose Elguero
124-134	Some organic and organometallic molecules with remarkably large second hyperpolarizabilities	M. G. Papadopoulos, S. G. Raptis, I. N. Demetrouplos and S. M. Nasiou
135-140	Investigation of a hybrid TCSCF-DFT procedure	P. Borowski, K. D. Jordan, J. Nichols and P. Nachtigall

Volume 99, Number 3 / May 1998

143-150	Some fundamental questions in chemical reactivity	Juan Bertrán
151-157	Theoretical studies on the structure of M+BF−4 ion pairs M = Li+, NH+4: the role of electrostatics and electron correlation	C. H. Suresh, S. R. Gadre and S. P. Gejji
158-165	Inclusion of exact exchange for self-interaction corrected H3 density functional potential energy surface	Gabor I. Csonka and Benny G. Johnson
166-170	Density functional calculations of the pseudorotational flexibility of tetrahydrofuran	Marek Štrajbl and Jan Florián
171-174	Computational studies of bond dissociation energies, ionization potentials, and heat of formation for NH and NH+. Are hybrid density functional theory methods as accurate as quadratic complete basis set and Gaussian-2 ab initio methods?	Branko S. Jursic
175-182	Basis-set dependence of nuclear spin-spin coupling constants	Trygve Helgaker, Michał Jaszuński, Kenneth Ruud and Anna Górska
183-191	Theory of non-local (pair site) reactivity from model static-density response functions	Renato Contreras, Juan Andrés, Patricia Pérez, Arie Aizman and Orlando Tapia
192-196	MIDI! basis set for silicon, bromine, and iodine	Jiabo Li, Christopher J. Cramer and Donald G. Truhlar
197-206	A scalable divide-and-conquer algorithm combining coarse and fine-grain parallelization	Sor Koon Goh, Carlos P. Sosa and Alain St-Amant
207-208	Computationally useful bridge diagram series for the structure and thermodynamics of Lennard-Jones fluids	John Perkyns and B. Montgomery Pettit

Volume 99, Number 4 / July 1998

209	TCA reduces publication time of contributions
210-214	A theoretical study of the photochemical reductive elimination and thermal oxidative addition of molecular hydrogen from and to the Ir-complex	Y. Hayashi, H. Nakai, Y. Tokita and H. Nakatsuji
215-219	A new technique for the early detection of stiffness in coupled differential equations and application to standard Runge-Kutta algorithms	Morris Bader
220-223	Parallel implementation of a divide and conquer semiempirical algorithm	James J. Vincent, Steven L. Dixon and Kenneth M. Merz Jr.
224-230	Subduction of Q-conjugacy representations and characteristic monomials for combinatorial enumeration	Shinsaku Fujita
231-240	Quantum Monte Carlo study of Be2 and group 12 dimers M2 (M = Zn, Cd, Hg)	F. Schautz, H.-J. Flad and M. Dolg
241-247	Global geometry optimization of small silicon clusters at the level of density functional theory	Bernd Hartke
248-254	Electron affinities, excitation energies and ionization potentials of the transition metals (I) Sc and Ti	Nobuaki Miura, Takeshi Noro, Fukashi Sasaki and You Osanai
255-264	Computation of stationary points via a homotopy method	Stefan Ackermann and Wolfgang Kliesch
265-271	Extrapolation to the limit of a complete basis set for electronic structure calculations on the N2 molecule	Wim Klopper and Trygve Helgaker
272-276	Structure and stabilities of (HA1NH)n (n = 2–4)	Xianyang Chen, Chongde Li, Tao Wu, Tianyang Yao and Guanzhi Ju

Volume 99, Number 5 / September 1998

279-288	Recent advances in molecular dynamics simulation towards the realistic representation of biomolecules in solution	Thomas E. Cheatham III. and Bernard R. Brooks
289-294	Complete basis set ab initio computational study of ionization potential, electron affinity and the C-F bond dissociation energy for perfluorinated methane derivatives	Branko S. Jursic
295-300	Stationary points on the H2CO potential energy surface: dependence on theoretical level	Frank Jensen
301-311	Gas phase and water solution conformational analysis of the herbicide diuron (DCMU): an ab initio study	Hélio F. Dos Santos, Patrick J. O'Malley and Wagner B. De Almeida
312-319	An ab initio study of the conformational preferences of Hoechst 33258 in gas-phase and aqueous solution environments	Carlos Alemán
320-328	Atomic one- and two-electron subshell moments in position and momentum spaces	Toshikatsu Koga and Hisashi Matsuyama
329-343	One - determinantal pure state versus ensemble Kohn-Sham solutions in the case of strong electron correlation: CH2 and C2	P. R. T. Schipper, O. V. Gritsenko and E. J. Baerends
344-346	Grid-free DFT implementation of local and gradient-corrected XC functionals	Gerd Berghold, Jürg Hutter and Michele Parrinello
347-350	Calculating Gibbs free energies of transfer from Gibbs ensemble Monte Carlo simulations	Marcus G. Martin and J. Ilja Siepmann
351-356	Variational solution of the single-particle Dirac equation in the field of two nuclei using relativistically adapted Slater basis functions	L. LaJohn and J. D. Talman

Volume 99, Number 6 / November 1998

357	Use of Digital Object Identifiers
358-365	Modification of Guest and Saunders open shell SCF equations to exclude BSSE from molecular interaction calculations	A. Famulari, E. Gianinetti, M. Raimondi, M. Sironi and I. Vandoni
366-371	Relativistic and nonrelativistic finite nucleus optimized double zeta basis sets for the 4p, 5p and 6p elements	Kenneth G. Dyall
372-377	Counterpoise-corrected potential energy surfaces of simple H-bonded systems	Pavel Hobza and Zdenvk Havlas
378-383	The structure and energetics of cryolite melts	M. Micov, L. Turi Nagy, D. Tunega, M. Liška and P. Perichta
384-390	Calculation of macroscopic first- and third-order optical susceptibilities for the benzene crystal	H. Reis, S. Raptis, M. G. Papadopoulos, R. H. C. Janssen and D. N. Theodorou, et al.
391-403	Towards an order-N DFT method	C. Fonseca Guerra, J. G. Snijders, G. te Velde and E. J. Baerends
404-410	Direct subduction of Q-conjugacy representations to give characteristic monomials for combinatorial enumeration	Shinsaku Fujita
411-419	A theoretical study of substituent effects on the structure of isolated and condensed three-membered rings. A comparison between radicals and parent hydrocarbons	Roger Arnaud, Robert Subra and Vincenzo Barone
420-425	Efficient boundary basis functions for time-independent quantum scattering calculations	Hyo Weon Jang
426-428	The saddle point of the nucleophilic substitution reaction Cl− + CH3Cl: results of large-scale coupled cluster calculations	Peter Botschwina

Volume 100, Numbers 1-4 / November 1998

1	Editorial
3-4	Wilfried Meyer
5-11	Analytic UHF-CCSD(T) second derivatives: implementation and application to the calculation of the vibration-rotation interaction constants of NCO and NCS	Péter G. Szalay, Jürgen Gauss and John F. Stanton
12-20	The unrestricted natural orbital-restricted active space method: methodology and implementation	Pawel M. Kozlowski and Peter Pulay
21-30	Reaction path following by quadratic steepest descent	Frank Eckert and Hans-Joachim Werner
31-35	Generalization of the nonlocal resonance model for low-energy electron collisions with hydrogen halides: the variable threshold exponent	J. Horáček, M. Čížek and W. Domcke
36-50	Diatomic potential well depths from analyses of high-resolution electron energy spectra for autoionizing collision complexes	H. Hotop, T. E. Roth, M.-W. Ruf and A. J. Yencha
51-59	Spin-orbit and spin-spin couplings in He2 and He2−	N. Bjerre, A. O. Mitrushenkov, P. Palmieri and P. Rosmus
60-64	Possible long-lived quartet resonance states of CO−	A. Dreuw, T. Sommerfeld and L. S. Cederbaum
65-77	Dissociative recombination of HeH+. I. Rovibrational spectrum of HeH Rydberg states	Wolfgang P. Kraemer and Per-Åke Malmqvist
78-84	Static electric properties of LiH: explicitly correlated coupled cluster calculations	Daniel Tunega and Jozef Noga
85-102	Toward spectroscopic accuracy of ab initio calculations of vibrational frequencies and related quantities: a case study of the HF molecule	H. Müller, R. Franke, S. Vogtner, R. Jaquet and W. Kutzelnigg
103-111	Core-valence correlation effects for molecules containing first-row atoms. Accurate results using effective core polarization potentials	Andreas Nicklass and Kirk A. Peterson
112-116	Theoretical treatment of predissociation of the CO (3sσ) B and (3pσ) C¹Σ⁺ Rydberg states based on a rigorous adiabatic representation	Yan Li, Robert J. Buenker and Gerhard Hirsch
117-123	Calculation of ground- and excited-state potential energy curves for barium-rare gas complexes in a pseudopotential approach	E. Czuchaj, F. Rebentrost, H. Stoll and H. Preuss
124-133	Pseudopotential study of the ground and excited states of Yb2	Yixuan Wang and Michael Dolg
134-146	A theoretical study of the acetylide anion, HCC−	Mirjana Mladenović, Peter Botschwina, Peter Sebald and Stuart Carter
147-153	Periodic orbits and vibrational wave functions for DCP: nonlinear resonances in isotopically substituted molecules	Stavros C. Farantos, Christian Beck and Reinhard Schinke
154-170	Quenching of Li (2P) by H2: potential energy surfaces, conical intersection seam, and diabatic bases	Eugene S. Kryachko and David R. Yarkony
171-182	Excited states of acetylene: a CASPT2 study	Karsten Malsch, Rupert Rebentisch, Petra Swiderek and Georg Hohlneicher
183-190	Anharmonic force field and spectroscopic constants of silene: an ab initio study	Jürgen Breidung and Walter Thiel
191-198	Extensions and tests of “multimode”: a code to obtain accurate vibration/rotation energies of many-mode molecules	Stuart Carter, Joel M. Bowman and Nicholas C. Handy
199-203	Geminate recombination processes induced by rare gas collisions with predissociating NaI molecules prepared by femtosecond excitation	H. Dietz and V. Engel
204-211	Ab initio quantum dynamical study of the vinylidene-acetylene isomerization	R. Schork and H. Köppel
212-221	Ab initio quantum chemical study of the formation, decomposition and isomerization of the formaldiminoxy radical (CH2NO): comparison of the Gaussian-2 and CASPT2 techniques in the calculation of potential energy surfaces	Warwick A. Shapley and George B. Bacskay
222-229	Modern valence-bond description of chemical reaction mechanisms: the 1,3-dipolar addition of fulminic acid to ethyne	Peter B. Karadakov, David L. Cooper and Joseph Gerratt
230-240	Dispersion coefficients for first hyperpolarizabilities using coupled cluster quadratic response theory	Christof Hättig and Poul Jørgensen
241-252	Ab initio correlation corrections to the Hartree-Fock quasi band-structure of periodic systems employing Wannier-type orbitals	Martin Albrecht, Peter Reinhardt and Jean-Paul Malrieu
253-263	Choosing GTO basis sets for periodic HF calculations	Armin Grüneich and Bernd A. Heß

Volume 100, Numbers 5-6 / December 1998

265-274	On the automatic restricted-step rational-function-optimization method	Emili Besalú and Josep Maria Bofill
275-284	Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)	Thomas Enevoldsen, Jens Oddershede and Stephan P. A. Sauer
285-299	Bifurcation of reaction pathways: the set of valley ridge inflection points of a simple three-dimensional potential energy surface	Wolfgang Quapp, Michael Hirsch and Dietmar Heidrich
300-306	Complexes of ammonia with propane and cyclopropane: electrostatic guidelines for ab initio treatment	Shridhar R. Gadre and Pravin K. Bhadane
307-313	Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations	Tom K. Woo, Luigi Cavallo and Tom Ziegler
314-323	Encapsulated spin function for periodic lattices	F. Pétuaud-Létang, A. Fritsch, G. Bignonneau and L. Ducasse
324-328	Multireference perturbation CI III. Fast evaluation of the one-particle density matrix	Celestino Angeli, Renzo Cimiraglia and Maurizio Persico
329-332	High level ab initio and density functional theory study of bond selective dissociation of CH3SH and CH3CH2SH radical cations	Branko S. Jursic
333-338	Toward a transferable parametrization for carbon in a periodic semi-empirical molecular orbital scheme	L. De Maria, M. Peressi and S. Baroni

Volume 101, Numbers 1-3 / February 1999

1	Computational chemistry and the living world: from sequence to function
2-8	“Topohydrophobic positions” as key markers of globular protein folds	Anne Poupon and Jean-Paul Mornon
9-15	How possible is the detection of correlated mutations?	P. Tufféry, M. Durand and P. Darlu
16-20	Prediction of protein structure using a knowledge-based off-lattice united-residue force field and global optimization methods	Adam Liwo, Jarosław Pillardy, Rajmund Kaźmierkiewicz, Ryszard J. Wawak and Małgorzata Groth, et al.
21-26	Neural networks to study invariant features of protein folding	M. Compiani, P. Fariselli, P. L. Martelli and R. Casadio
27-32	Stabilization centers in various proteins	Zsuzsanna Dosztányi and István Simon
33-40	Analyzing patterns between regular secondary structures using short structural building blocks defined by a hidden Markov model	A. C. Camproux, P. Tuffery, L. Buffat, C. André and J. F. Boisvieux, et al.
41-45	A statistical analytical approach to predict the secondary structure of proteins from amino acid sequence information	Shrish Tiwari and Boojala V. B. Reddy
46-50	Prediction of stability changes upon single-site mutations using database-derived potentials	Dimitri Gilis and Marianne Rooman
51-56	Molecular modeling of the hypoxia-inducible factor-1 (HIF-1)	G. Michel, E. Minet, I. Ernest, F. Durant and J. Remacle, et al.
57-61	SeqFold – fully automated fold recognition and modeling software – evaluation and application	Krzysztof A. Olszewski, Lisa Yan and David J. Edwards
62-66	Adaptive umbrella sampling of the potential energy: modified updating procedure of the umbrella potential and application to peptide folding	Christian Bartels, Michael Schaefer and Martin Karplus
67-72	Dimer models for ErbB-2/neu transmembrane domains from molecular dynamics simulations	Nicolas Sajot, Norbert Garnier and Monique Genest
73-76	A new “hydrophobic template” method detects segments forming transmembrane α-helical bundles in ion channels	Roman G. Efremov, Gérard Vergoten and Alexander S. Arseniev
77-81	Sequence classification of water channels and related proteins in view of functional predictions	B. Tallur, J. Nicolas, A. Froger, D. Thomas and C. Delamarche
82-86	Molecular dynamics simulations of the isolated domain 1 of annexin I	Tru Huynh, Gabriel Musat, Jean-Michel Neumann, Jeremy C. Smith and Alain Sanson
87-91	Dynamics of the transmembrane domain of the ErbB-2 receptor	Jean-Pierre Duneau, Serge Crouzy, Yves Chapron and Monique Genest
92-96	Molecular modelling of amphipathic basic model peptides: Interactions in aqueous solutions and in the presence of lipids	Denise Sy, Cécile Mangavel and Jean Antoine Reynaud
97-102	Ion channels of biological membranes: prediction of single channel conductance	Kishani M. Ranatunga, Charlotte Adcock, Ian D. Kerr, Graham R. Smith and Mark S. P. Sansom
103-113	C–H...O and C–H...N interactions in RNA structures	Maria Brandl, Klaus Lindauer, Michael Meyer and Jürgen Sühnel
114-120	Sequence dependence of DNA radioprotection by the thiols WR-1065 and WR-151326	D. Sy, C. Durand, S. Hugot, C. Savoye and C. Swenberg, et al.
121-125	Molecular modeling study of an abasic DNA undecamer duplex: d(GCGTGOGTGCG) · d(CGCACTCACGC)	L. Ayadi and C. Coulombeau
126-130	Study of flexible joints and permanent bends in DNA fragments by brownian dynamics simulations	Giuseppe Chirico and Maddalena Collini
131-137	MCSS-based predictions of RNA binding sites	Fabrice Leclerc and Martin Karplus
138-142	Examining ligand-protein interactions with binding-energy landscapes	Paul A. Rejto, Djamal Bouzida and Gennady M. Verkhivker
143-150	Theoretical investigation of histidine-tryptophan preferential interactions	Giuliano Alagona, Caterina Ghio, Alessandro Giolitti and Susanna Monti
151-158	Towards a theory of molecular recognition	Patrick Le Guennec
159-162	Theoretical pKa calculations of proteins; the tyrosine and lysine residues of b-elicitin	Hans J. Vogel and André H. Juffer
163-169	Poisson-Boltzmann calculations versus molecular dynamics simulations for calculating the electrostatic potential of a solvated peptide	Gerald Löffler
170-174	Peptides in membranes: assessment of environmental effects via simulations using an implicit solvation model	Roman G. Efremov, Dmitry E. Nolde, Gérard Vergoten and Alexander S. Arseniev
175-179	Identifying key electrostatic interactions in Rhizomucor miehei lipase: the influence of solvent dielectric	Sanna Jääskeläinen, Chandra S. Verma, Roderick E. Hubbard and Leo S. D. Caves
180-185	The effect of the protein environment on the structure and charge distribution of the retinal Schiff base in bacteriorhodopsin	Emadeddin Tajkhorshid and Sándor Suhai
186-193	Prediction of solvent accessibility of amino acid residues: critical aspects	M. H. Mucchielli-Giorgi, P. Tufféry and S. Hazout
194-204	Solution conformations of structured peptides: continuum electrostatics versus distance-dependent dielectric functions	Michael Schaefer, Christian Bartels and Martin Karplus
205-208	Enhanced protein crystallization around the metastable critical point	Pieter Rein ten Wolde and Daan Frenkel
209-214	Why betaine crystallizes in high local Cs symmetry. An ab initio MO and DFT study of anhydrous betaine and betaine monohydrate	Tommi H. Nyrönen, Reijo Suontamo and Ilkka Pitkänen
215-222	Structure effects on isomerization pathways and vibrational spectra of epoxysaccharides: a numerical study	Svetlana G. Kirillova, Victor M. Andrianov and Rostislav G. Zhbankov
223-227	Information about the biologically relevant properties of Clostridium pasteurianum rubredoxin obtained from modeling and dynamics simulations of molecular variants	J.-M. Moulis
228-233	Transition state structure invariance to model system size and calculation levels: a QM/MM study of the carboxylation step catalyzed by Rubisco	V. Moliner, J. Andrés, M. Oliva, V. S. Safont and O. Tapia
234-240	Transition-state structures for describing the enzyme-catalyzed mechanisms of rubisco	J. Andrés, M. Oliva, V. S. Safont, V. Moliner and O. Tapia
241-245	Modelling the active site of glyceraldehyde-3 phosphate dehydrogenase with the LSCF formalism	Alain Cartier, David Brown, Bernard Maigret, Sandrine Boschi-Muller and Sophie Rahuel-Clermont, et al.

Volume 101, Number 4 / March 1999

247-256	Convergence of the density functional one-centre expansion for the molecular continuum: N2 and (CH3)3N	M. Stener, G. De Alti and P. Decleva
257-261	Theoretical investigation of the GaF molecule and its positive ion	Yuji Mochizuki and Kiyoshi Tanaka
262-268	Molecular fragment approach to the study of pyrrole oligomers and polypyrrole	Renato Colle, Raffaele Montagnani and Oriano Salvetti
269-273	Determination of a set of parameters for the molecular modelling of phosphorothioate DNA	H. O. Bertrand, A. Pullman, K. Zakrzewska, B. Hartmann and S. Fermandjian
274-281	Conformational free energy surface of the linear DPDPE peptide: cost of pre-organization for disulfide bond formation	Yan Wang and Krzysztof Kuczera
282-291	Degenerate symmetry-adapted perturbation theory of weak interactions between closed- and open-shell monomers: application to Rydberg states of helium hydride	Tatiana Korona, Bogumil Jeziorski, Robert Moszynski and Geerd H. F. Diercksen
292-296	Theoretical spectroscopic constants of the GaN molecule	Yuji Mochizuki and Kiyoshi Tanaka
297-308	Electric and magnetic multipole integrals in STO basis sets: an analytical approach	Michael E. Beck and Georg Hohlneicher
309	Erratum: Theor Chem Acc (1997) 98:85–109

Volume 101, Number 5 / April 1999

311-318	Theoretical analysis of the internal rotation in aminoborane and borylphosphine	Yirong Mo and Sigrid D. Peyerimhoff
319-324	Interaction energy anisotropy of the pyrrole dimer: ab initio theoretical study	Vladimír Lukeš, Martin Breza and Stanislav Biskupič
325-331	Valence p functions for alkali and alkaline-earth atoms	Hiroshi Tatewaki and Toshikatsu Koga
332-335	Multireference coupled-pair approximation study of the CuSi molecule	Mutsumi Tomonari, Yuji Mochizuki and Kiyoshi Tanaka
336-342	Molecular dynamics simulation in aqueous solution of N-methylazetidinone as a model of β-lactam antibiotics	Jesús Pitarch, Juan-Luis Pascual-Ahuir, Estanislao Silla, Iñaki Tuñón and Manuel F. Ruiz-López, et al.
343-351	A theoretical study on the first ionic states of vinyl fluoride, vinyl chloride, trifluoroethylene, and trichloroethylene with an analysis of the vibrational structures of the photoelectron spectra	Kouichi Takeshita
352-358	Visual valence bond rules for chemical reactions	Zexing Cao, Hui Xian, Wei Wu and Qianer Zhang
359-363	The partial averaging Fourier path Integral approach based on the harmonic reference path	Jenn-Kang Hwang

Volume 101, Number 6 / May 1999

365-370	Prediction of 13C NMR chemical shifts in substituted naphthalenes	C. A. L. Mahaffy, J. R. Nanney and R. E. Jetton
371-387	Isomer combinatorics for acyclic conjugated polyenes: enumeration and beyond	Laimutis Bytautas and Douglas J. Klein
388-395	Gas-phase properties and Fukui indices of sulfine (CH2SO). Potential energy surface and maximum hardness principle for its protonation process. A density functional study	T. Mineva, N. Russo, E. Sicilia and M. Toscano
396-408	An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package	Cory C. Pye and Tom Ziegler
409-420	Möbius function and characteristic monomials for combinatorial enumeration	Shinsaku Fujita
421-425	The scalar relativistic contribution to gallium halide bond energies	Charles W. Bauschlicher Jr.
426-434	Application of a pairwise generalized Born model to proteins and nucleic acids: inclusion of salt effects	Jayashree Srinivasan, Megan W. Trevathan, Paul Beroza and David A. Case
435-438	Vibrational and correlation effects on properties of water	Glenisson de Oliveira and Clifford E. Dykstra
439	Mathematical® computer programs for physical chemistry	Robert Q. Topper

Volume 102, Numbers 1-6 / June 1999

3	Personal history of Professor Kenichi Fukui
4-6	Kenichi Fukui: recollections of a friendship	Robert G. Parr and Jane B. Parr
7-8	Recollecting many years of friendship with Professor Kenichi Fukui	Saburo Nagakura
9-11	Prof. Kenichi Fukui 1918–1998 Theoretical chemist who created the fundamental theory of chemical reactivity	Teijiro Yonezawa and Chikayoshi Nagata
12	A selection of the most important publications of Professor Kenichi Fukui
13-22	Publications of Professor Kenichi Fukui
23-32	Direct and indirect band gap types in one-dimensional conjugated or stacked organic materials	Dong-Kyun Seo and Roald Hoffmann
33-38	META 4. Prediction of the metabolism of polycyclic aromatic hydrocarbons	Gilles Klopman, Meihua Tu and Bo Tao Fan
39-48	Atomic electron-pair distances and subshell radii in position and momentum space	Toshikatsu Koga and Hisashi Matsuyama
49-64	Theoretical study of the valence π → π* excited states of polyacenes: anthracene and naphthacene	Yukio Kawashima, Tomohiro Hashimoto, Haruyuki Nakano and Kimihiko Hirao
65-71	Orbital phase control of the conformations of α- and β-substituted enamines and vinyl ethers	Satoshi Inagaki and Shigenori Ohashi
72-77	Topological structures of tetrahedral (Td and T) fullerenes with hexagonal and triangular faces and their vibration and NMR spectra	Au Chin Tang and Qian Shu Li
78-86	An ab initio study of electrophilic aromatic substitution	Daniel Zerong Wang and Andrew Streitwieser
87-91	Ab initio studies on the mechanism of dimerization reactions of ketene imine and bis(trifluoromethyl)ketene imine	Xiaoyuan Fu, Yan Wang and Decai Fang
92-96	Cyanovinyl radical: an illustration of the poor performance of unrestricted perturbation theory and density functional theory procedures in calculating radical stabilization energies	Christopher J. Parkinson, Paul M. Mayer and Leo Radom
97-104	Equation for the direct determination of the density matrix: Time-dependent density equation and perturbation theory	Hiroshi Nakatsuji
105-111	Contracted Gaussian-type basis functions revisited. III. Atoms K through Kr	Toshikatsu Koga, Hiroshi Tatewaki, Hisashi Matsuyama and Yasuharu Satoh
112-120	New approaches to chiral discrimination in coupling between molecules	D. P. Craig and T. Thirunamachandran
121-126	Density functional study on zerovalent lanthanide bis(arene)-sandwich complexes	Hai-gang Lu and Le-min Li
127-133	The spin-forbidden reaction CH(2∏) + N2→ HCN + N(4S) revisited I. Ab initio study of the potential energy surfaces	Qiang Cui and Keiji Morokuma
134-138	Weighted HOMO-LUMO energy separation as an index of kinetic stability for fullerenes	Jun-ichi Aihara
139-146	Frontier-orbital analyses of ketene [2+2] cycloadditions	Shinichi Yamabe, Kayoko Kuwata and Tsutomu Minato
147-160	Inhibition mechanism of flavin by deprenyl as an acetylenic irreversible inhibitor	Sachiko Nakai, Fumio Yoneda, Tokio Yamabe and Kenichi Fukui
161-164	SAC-CI general-R study of the ionization spectrum of HCl	M. Ehara, P. Tomasello, J. Hasegawa and H. Nakatsuji
165-169	RISM-SCF study of the free-energy profile of the Menshutkin-type reaction NH3+CH3Cl→NH3CH3++Cl− in aqueous solution	Kazunari Naka, Hirofumi Sato, Akihiro Morita, Fumio Hirata and Shigeki Kato
170-179	Cluster modeling of metal oxides: case study of MgO and the CO/MgO adsorption system	X. Xu, H. Nakatsuji, X. Lu, M. Ehara and Y. Cai, et al.
180-187	Molecular and electronic structures of bipolaron in poly-para-phenylene in terms of molecular orbital symmetry	Akira Imamura, Yuuichi Orimoto and Yuriko Aoki
188-195	Chemical potential inequality principle	Akitomo Tachibana
196-206	Argon-matrix-isolation Raman spectra and density functional study of 1,3-butadiene conformers	Cheol Ho Choi, Miklos Kertesz, Sergey Dobrin and Josef Michl
207-225	Ab initio calculations find 2,2-disilylcyclopentane-1,3-diyl is a singlet diradical with a high barrier to ring closure	William T. G. Johnson, David A. Hrovat, Anne Skancke and Weston Thatcher Borden
226-236	Theoretical studies of the potential energy surface and wavepacket dynamics of the Li3 system	Masahiro Ehara and Koichi Yamashita
237-243	Density functional study of ethylene oxidation on an Ag(111) surface	Hisayoshi Kobayashi, Katsumi Nakashiro and Tomoatsu Iwakuwa
244-251	Theoretical study on decomposition of γ-halo allylalkoxide and β-halo acrylate ions	Kenzi Hori, Nobuhisa Saitoh, Shinjiro Kobayashi and Tsugio Kitamura
252-261	Generalization of coupled-cluster response theory to multireference expansion spaces: application of the coupled-cluster singles and doubles effective Hamiltonian	Seiichiro Ten-no, Suehiro Iwata, Sourav Pal and Debashis Mukherjee
262-271	Ab initio MD simulations of a prototype of methyl chloride hydrolysis with explicit consideration of three water molecules: a comparison of MD trajectories with the IRC path	Misako Aida, Hiroshi Yamataka and Michel Dupuis
272-278	Conformations of ethyl esters versus thiolesters	Robert K. Bohn and Kenneth B. Wiberg
279-284	The topology of catchment regions of potential energy hypersurfaces	Paul G. Mezey
285-292	Ab initio MO study of ethylene insertion into the Sm–C bond of H2SiCp2SmCH3	Nobuaki Koga
293-299	Revisiting superdelocalizability. Mathematical stability of reactivity indices	Haruo Hosoya and Sayaka Iwata
300-308	The Lewis basicity of nitrido complexes. Theoretical investigation of the structure and bonding of Cl2 (PH3)3ReN–X (X = BH3, BCl3, BBr3, AlH3, AlCl3, AlBr3, GaH3, GaCl3, GaBr3, O, S, Se, Te)	Sergei F. Vyboishchikov and Gernot Frenking
309-316	A computational study of the Dougherty model for the prediction of high-spin states in organic chemistry	Pilar Lafuente, Juan J. Novoa, Michael J. Bearpark, Paolo Celani and Massimo Olivucci, et al.
317-327	Development and applications of a relaxation-inducing cluster expansion theory for treating strong relaxation and differential correlation effects	Debasis Jana, Barun Bandyopadhyay and Debashis Mukherjee
328-345	Symmetry and broken symmetries in molecular orbital descriptions of unstable molecules II. Alignment, flustration and tunneling of spins in mesoscopic molecular magnets	K. Yamaguchi, S. Yamanaka, M. Nishino, Y. Takano and Y. Kitagawa, et al.
346-354	Generalized extended empirical bond-order dependent force fields including nonbond interactions	Jianwei Che, Tahir Çağın and William A. Goddard III
355-365	Ab initio molecular orbital study of the flavin-catalyzed dehydrogenation reaction of glycine - protein transport channel driving hydride-transfer mechanism	Kichisuke Nishimoto, Keiko Higashimura and Toshio Asada
366-376	The catalyzed hydrosilation reaction: substituent effects	Brett M. Bode and Mark S. Gordon
377-384	Acetylene-insertion reactions into Pt(II)–H and Pt(II)–SiH3 bonds. An ab initio MO study and analysis based on the vibronic coupling model	Manabu Sugimoto, Ichiro Yamasaki, Nobuteru Mizoe, Masaharu Anzai and Shigeyoshi Sakaki
385-396	Thermodynamic behavior of an area-preserving multibaker map with energy	S. Tasaki and P. Gaspard
397-400	Bis-periazulene: a simple Kekulé biradical with a triplet ground state	Maja Nendel, Bernd Goldfuss, K. N. Houk, Klaus Hafner and Udo Grieser

Volume 103, Number 1 / November 1999

1-8	Transition states in modern valence-bond theory: application to the Cope rearrangement	Josep M. Oliva
9-63	Extension of the platform of applicability of the SM5.42R universal solvation model	Jiabo Li, Tianhai Zhu, Gregory D. Hawkins, Paul Winget and Daniel A. Liotard, et al.
64-69	A theoretical study of the second band of the photoelectron spectrum of benzene with an analysis of the vibrational structure	Kouichi Takeshita
70-76	Expansion coefficients and moments of electron momentum densities for singly charged ions	Toshikatsu Koga, E. Romera, J. S. Dehesa, Hisashi Matsuyama and Ajit J. Thakkar
77-80	Using simplified protein representation as a reference potential for all-atom calculations of folding free energy	Z. Z. Fan, J.-K. Hwang and A. Warshel
81-84	Transition structures and exo/endo stereoselectivities of concerted [6 + 4] cycloadditions with density functional theory	E. Goldstein, Brett R. Beno and K. N. Houk
85	Erratum: Theor Chem Acc (1999) 102:317–327

Volume 103, Number 2 / December 1999

87-104	Monte Carlo algorithms for simulating systems with adiabatic separation of electronic and nuclear degrees of freedom	Bin Chen and J. Ilja Siepmann
105-108	The angular dependence of the multipole–multipole interaction for energy transfer	Thomas Luxbacher, Harald P. Fritzer, James P. Riehl and Colin D. Flint
109-116	Theoretical study on the lowest-frequency mode of the flavin ring	Sachiko Nakai, Fumio Yoneda and Tokio Yamabe
117-123	Adiabatic integration formula for the correlation energy functional of the Hartree–Fock density	Stanislav Ivanov and Mel Levy
124-140	The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations	Gerald Lippert, Jürg Hutter and Michele Parrinello
141-145	TiCl, TiH, and TiH+ bond energies: a test of a correlation-consistent Ti basis set	Charles W. Bauschlicher Jr
146-153	Calculations of the indirect nuclear spin–spin coupling constants of PbH4	Sheela Kirpekar and Stephan P. A. Sauer
154-162	The infrared spectra of polycyclic aromatic hydrocarbons containing a five-membered ring: symmetry breaking and the B3LYP functional	Charles W. Bauschlicher Jr, Douglas M. Hudgins and Louis J. Allamandola
163-166	Remarks on large-scale matrix diagonalization using a Lagrange–Newton–Raphson minimization in a subspace	Josep Maria Anglada, Emili Besalú and Josep Maria Bofill

Volume 103, Numbers 3-4 / February 2000

167	A new century of theoretical chemistry	C.J. Cramer and D.G. Truhlar
168-170	Perspective on “Zur Quantentheorie der Spektrallinien”
171-172	A Perspective on “Volume and heat of hydration of ions”
173-176	Perspective on “Zur Quantentheorie der Molekeln”
177-179	Perspective on “Wechselwirkung neutraler Atome und homöopolare Bindung nach der Quantenmechanik”
180-181	Perspective on “Neue Berechnung der Energie des Heliums im Grundzustande, sowie des tiefsten Terms von Ortho-Helium”
182-186	Perspective on “Quantum mechanics of many-electron systems”
187-189	Perspective on “Quantentheoretische Beiträge zum Benzolproblem. I. Die Elektronenkonfiguration des Benzols und verwandter Beziehungen”
190-195	Perspective on “The activated complex in chemical reactions”
196-199	Cavity and reaction field: “robust” concepts. Perspective on “Electric moments of molecules in liquids”
200-204	Perspective on “The transition state method”
205-208	Perspective on “Conduction in polar crystals. I. Electrolyte conduction in solid salts”
209-211	Reaction rates in condensed phases. Perspective on “Brownian motion in a field of force and the diffusion model of chemical reactions”
212-213	Perspective on “The effect of shape on the interaction of colloidal particles”
214-216	Perspective on Norman Ramsey's theories of NMR chemical shifts and nuclear spin–spin coupling
217-218	Perspective on “New developments in molecular orbital theory”
219-220	Perspective on “A molecular orbital theory of reactivity in aromatic hydrocarbons”
221-224	Perspective on “The spectra and electronic structure of the tetrahedral ions MnO⁻₄, CrO⁻₄, and ClO⁻₄”
225-227	Perspective on “Equation of state calculations by fast computing machines”
228-230	Perspective on “Quantum theory of many-particle systems I, II, and III”
231-233	Perspective on “On the theory of oxidation–reduction reactions involving electron transfer. I”
234-235	Perspective on “Statistical mechanical theory of irreversible processes. I. General theory and simple applications to magnetic and conduction problems.”
236-237	Using classical mechanics in a quantum framework. Perspective on “Semiclassical description of scattering”
238-241	Chemical building blocks in quantum chemical calculations. Perspective on “The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices”
242-247	Perspective on “Some recent developments in the theory of molecular energy levels”
248-251	Perspective on “The physical nature of the chemical bond”
252-256	Perspective on “An extended Hückel theory. I. Hydrocarbons”
257-258	Perspective on “Stereochemistry of polypeptide chain conformations”
259-262	Perspective on “Inhomogeneous electron gas”
263-264	Perspective on “Correlations in the motion of atoms in liquid argon”
265-269	Perspective on “Self-consistent equations including exchange and correlation effects”
270-272	Perspective on “Exchange reactions with activation energy. I. Simple barrier potential for (H, H₂)”
273-275	Perspective on “On the correlation problem in atomic and molecular systems. Calculation of wavefunction components in Ursell-type expansion using quantum-field theoretical methods”
276-277	Multireference many-body methods. Perspective on “Linked-cluster expansions for the nuclear many-body problem”
278-280	Finding the way through intermolecular forces. Perspective on “Permanent and induced molecular moments and long-range intermolecular forces”
281-285	Perspective on “Molecular collisions. VIII”
286-288	Perspective on “Benzynes, dehydroconjugated molecules, and the interaction of orbitals separated by a number of intervening σ bonds”
289-291	Perspective on “Intermolecular orbital theory of the interactions between conjugated systems.” I General theory; II Thermal and photochemical cycloadditions
292-293	Two landmarks in polymer physics: the Edwards model and de Gennes' observation	D. Thirumalai
294-296	Perspective on “Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory”
297-299	Perspective on “Semiclassical theory of atom–diatom collisions: path integrals and the classical S matrix”
300-305	Quantum wavepacket approach to chemical reaction dynamics. Perspective on “Dynamics of the collinear H + H₂ reaction. I. Probability density and flux”
306-307	Perspective on “Molecular dynamics study of liquid water”
308-310	Sugar anomerism – a short and sweet digression Perspective on “The application of ab initio molecular orbital theory to the anomeric effect”
311-312	From Xα-scattered wave to end-of-the-century applications of density functional theory in chemistry. Perspective on “Chemical bonding of a molecular transition-metal ion in a crystalline environment”
313-314	Perspective on “Self-consistent molecular Hartree–Flock–Slater calculations”
315-316	Perspective on “MO approach to electronic spectra of radicals”Čársky P, Zahradník R (1973) Top Curr Chem 43: 1	Petr Čársky and Rudolf Zahradník
317-321	Perspective on “Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems”
322-325	Perspective on “Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions”
326-327	Perspective on “Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H + H₂”
328-329	Perspective on “Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme”
330-331	Perspective on “Theoretical interpretation of 1-2 asymmetric induction. The importance of antiperiplanarity”
332-334	Perspective on “Dynamics of folded proteins”
335-336	Perspective on “Statistical mechanics of isomerization dynamics in liquids and the transition state approximation”
337-339	Perspective on “The energetics of enzymatic reactions”
340-342	The origin of the pseudopotential density functional method. Perspective on “Microscopic theory of phase transformation and lattice dynamics of Si”
343-345	Perspective on “Electrostatic interactions of a solute with a continuum. A direct utilization of ab initio molecular potentials for the prevision of solvent effects”
346-348	Perspective on “Density-functional theory for fractional particle number: derivative discontinuities of the energy”
349-352	Perspective on “Principles for a direct SCF approach to LCAO-MO ab initio calculations”
353-360	Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”
361-363	Perspective on “Density functional thermochemistry. III. The role of exact exchange”

Volume 103, Number 5 / March 2000

365-373	A modified variation–perturbation approach to zero-point vibrational motion	Per-Olof Åstrand, Kenneth Ruud and Dage Sundholm
374-379	The absorption and emission spectra of 1,4-di(2-phenylvinyl)benzene. A theoretical analysis	Jenwei Yu, W. S. Fann and S. H. Lin
380-389	Conformational profile of 1-aminocyclopropanecarboxylic acid	Jesus Gomez-Catalan, Carlos Aleman and Juan J. Perez
390-398	Diabatic and adiabatic potential-energy surfaces for azomethane photochemistry	Paola Cattaneo and Maurizio Persico
399-408	Structure and stability of gold-substituted diborane, boranes, and borohydride ions	Toomas Tamm and Pekka Pyykkö
409-416	Flow-injection responses of diffusion processes and chemical reactions	Jens E.T. Andersen
417-422	An orthogonal approach to determine extremely localised molecular orbitals	Maurizio Sironi and Antonino Famulari
423-430	The influence of protecting the hydroxyl group of β-oxy-α-diazo carbonyl compounds in the competition between Wolff rearrangement and [1,2]-hydrogen shift. Density functional theory study and topological analysis of the charge density	S. Calvo-Losada, T. L. Sordo, F. J. López-Herrera and J. J. Quirante
431-433	Ground-state multiplicities of atoms and positive ions	M. G. Marmorino and J. C. Schug
434-439	MRINDO/S-CI calculation of the electronic spectra of azines	R. S. Prasad and A. K. Singh
440-443	Π delocalisation in 1,3-butadiene: a nonempirical molecular orbital study	Melvyn P. Melrose

Volume 103, Number 6 / April 2000

445-450	Ab initio configuration interaction study on electronically excited 4-dimethylamino-4′-cyanostilbene	Yoshiaki Amatatsu
451-462	Hydride-transfer transition structure as a possible unifying redox step for decscribing the branched mechanism of glutathione reductase. Molecular-electronic antecedents	F. Iribarne, M. Paulino and O. Tapia
463-468	Unified analytical treatment of one-electron two-center integrals with noninteger
469-476	Energetics, structures, bonding, and kinetics of the HSCl–HClS system	Fernando R. Ornellas
477-482	Improved generator coordinate Hartree–Fock method for molecular systems: application to H₂, Li₂ and LiH	F. E. Jorge, R. Centoducatte and E.V.R. de Castro
483-494	Computation of the influence of chemical substitution on the p
495-506	Orthogonalization corrections for semiempirical methods	Wolfgang Weber and Walter Thiel
507-517	Estimating bounds on the highest and lowest eigenvalues of any matrix	Srinivasan S. Iyengar, Donald J. Kouri, Gregory A. Parker and David K. Hoffman
518-523	Transport properties of boron and aluminum	Eugene Levin, James R. Stallcop and Harry Partridge

Volume 104, Number 1 / May 2000

1-6	Ab initio polypeptide structure prediction	Philippe Derreumaux
7-12	Ab initio study on the dynamical properties of the hydrogen abstraction reaction NH₂ + OH → NH + H₂O	Zhen-Feng Xu, De-Cai Fang and Xiao-Yuan Fu
13-21	Does the topological approach characterize the hydrogen bond?	Franck Fuster and Bernard Silvi
22-28	A small-core multiconfiguration Dirac–Hartree–Fock-adjusted pseudopotential for Tl – application to Tl
29-39	Isotope effect of hydrogen and lithium hydride molecules. Application of the dynamic extended molecular orbital method and energy component analysis	Masanori Tachikawa and Yoshihiro Osamura
40-49	Non adiabatic vibrational resonances in molecules containing low barrier moieties: a classical dynamics study	Sergio Abbate, Enrico Montagnoli and Giovanna Longhi
50-66	Squaramido-based receptors: applicability of molecular interaction potential to molecular recognition of polyalkylammonium compounds	David Quiñonero, Antonio Frontera, Salvador Tomàs, Guillem A. Suñer and Jeroni Morey, et al.
67-77	Structures and stability of N₉, N₉⁻ and N₉⁺ clusters	Qian Shu Li, Li Jie Wang and Wen Guo Xu
78-81	Cation π interaction between acetylcholine and the benzene ring	Gaston Berthier, Roger Savinelli and Alberte Pullman
82-88	Relativistic electron densities in the four-component Dirac representation and in the two-component picture

Volume 104, Number 2 / June 2000

89-95	Intramolecular proton transfer of serine in aqueous solution. Mechanism and energetics	Francisco R. Tortonda, Estanislao Silla, Iñaki Tuñón, Daniel Rinaldi and Manuel F. Ruiz-López
96-108	Recognition determinants in a T4 ← G4 mutant derived from a 5′-GCGTGGGCGT-3′ oligomer in a zinc finger 268–DNA complex.
109-115	Topological approach in the structural and bonding characterization of lanthanide trihalide molecules	Laurent Joubert, Bernard Silvi and Gérard Picard
116-122	Plane-wave calculations applied to conjugated polymers	Geert Brocks
123-130	A genetic algorithm for the structural optimization of Morse clusters	Chris Roberts, Roy L. Johnston and Nicholas T. Wilson
131-139	The Ti₂H₂ molecule: terminal or bridging hydrogens ?	Imre Pápai
140-145	Ab initio molecular orbital study of Fe(CO)
146-152	Valence and correlated basis sets for the first-row transition atoms from Sc to Zn	Takeshi Noro, Masahiro Sekiya, Toshikatsu Koga and Hisashi Matsuyama
153-156	Structure and stability of hypervalent NLi
157-159	Local symmetry and chirality of molecular faces	Abhik Ghosh
160-162	The equilibrium structures of linear carbon clusters of type C₂
163-166	Unitary perturbation theory: a generalization of two-by-two rotations	I. Mayer
167-171	Double- and triple-zeta Slater-type basis sets with common exponents	Beatriz Miguel, Toshikatsu Koga and José M. García de la Vega

Volume 104, Numbers 3-4 / July 2000

173	Preface to XXV ChiTEI issue
174-178	A new method for modelling spectator chemical groups in ab initio calculations: effective group potentials	Fabienne Alary, Romuald Poteau, Jean-Louis Heully, Jean-Claude Barthelat and Jean-Pierre Daudey
179-182	The generalized Hulthén potential	J. Morales, J. J. Peña and J. D. Morales-Guzmán
183-188	Harmonic analysis and discrete polynomials. From semiclassical angular momentum theory to the hyperquantization algorithm	Vincenzo Aquilanti and Gabriella Capecchi
189-194	An ab initio multireference doubles excitation configuration interaction study of low-lying electronic states of Cd2 using Slater-type orbitals	José M. García de la Vega and Beatriz Miguel
195-198	Nature and importance of three-body interactions in the (H2O)2HCl trimer	Anne Milet, Cezary Struniewicz, Robert Moszynski and Paul E. S. Wormer
199-202	Theoretical study of the reaction of CN with C2H2+	P. Redondo, M. J. Ruiz, R. Boronat, C. Barrientos and A. Largo
203-206	X˜2A′/Ã2A′ conical intersection effects on the fluorescence of NO2	Fabrizio Santoro
207-209	The mechanism of spin polarization in aromatic free radicals	Carlo Adamo, Vincenzo Barone and Robert Subra
210-217	Theoretical study of the stability of myrsinone in vacuo and in solution	Giuliano Alagona, Guido Germano and Caterina Ghio
218-222	The occurrence of electron transfer in aromatic nitration: dynamical aspects	Alexandra Romina Albunia, Raffaele Borrelli and Andrea Peluso
223-225	Tetrahydrofuran analogues with silicon and sulphur atoms	G. Berthier, B. Cadioli and E. Gallinella
226-234	Ab initio study of tautomerism and hydrogen bonding of β-carbonylamine in the gas phase and in water solution	Giuseppe Buemi, Felice Zuccarello, Ponnambalam Venuvanalingam and Marimuthu Ramalingam
235-239	The glycosyl C1′—N9 bond of deoxyadenosine and deoxyguanosine: response to electrophilic attacks on the purinic nitrogen atoms	E. L. Cavalieri, E. C. Vauthier, A. Cossé-Barbi and S. Fliszár
240-246	A density functional theory study of the chemoselectivity and regioselectivity of the domino cycloaddition reactions of nitroalkenes with substituted alkenes	Luis R. Domingo
247-251	Hydration of platinum(II) complexes: a molecular mechanics study using atom-based force-field parameters	Jacqueline Langlet, Jacqueline Bergès, Jacqueline Caillet and Jiri Kozelka
252-256	Application of the open-shell size-consistent self-consistent singles and doubles configuration interaction method to multielectronic transitions in photoelectron spectra	J. Pitarch-Ruiz, J. Sánchez-Marín and D. Maynau
257-264	Azido-, hydroxo-, and oxo-bridged copper(II) dimers: spin population analysis within broken-symmetry, density functional methods	Catherine Blanchet-Boiteux and Jean-Marie Mouesca
265-272	Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches	Francesc Illas, Ibério P. R. Moreira, Coen de Graaf and Vincenzo Barone
273-279	Effective modeling of intrinsic and environmental effects on the structure and electron plaramagnetic resonance parameters of nitroxides by an integrated quantum mechanical/molecular mechanics/polarizable continuum model approach	R. Improta, A. di Matteo and V. Barone
280-283	Ab initio calculations with effective core potentials on trivalent lanthanide–terpyridine complexes	C. Rabbe, V. Mikhalko and J. P. Dognon
284-289	Molecular modeling study of DNA abasic sites	Leila Ayadi, Damien Forget, Alain Martelli, Jean-François Constant and Martine Demeunynck, et al.
290-295	Analysis of biomolecular chaos in aqueous solution	Vincenzo Villani and José M. Zaldivar Comenges
296-301	Recombination of silicon ions by electron capture from atomic hydrogen and helium	M. C. Bacchus-Montabonel
302-311	Hydrogenation of acetylene–ethylene mixtures on Pd catalysts: study of the surface mechanism by computational approaches. Metal dispersion and catalytic activity	Dario Duca, Zsuzsanna Varga, Gianfranco La Manna and Tamás Vidóczy
312-316	Intramolecular coupling study on nonlinear optical signals	J. L. Paz, T. Cusati, M. C. Salazar and A. J. Hernández
317-322	A first principles study of Pd deposition on the TiO2(1 1 0) surface	Javier Fdez. Sanz, Norge Cruz Hernández and Antonio Márquez
323-326	Solid-State nuclear magnetic resonance: performance of point-charge distributions to model intermolecular effects in 19F chemical shifts	D. Solís and M. B. Ferraro
327-330	Electric response properties of a confined gas of independent particles acted upon by a direct current electric field	G. P. Arrighini, N. Durante, C. Guidotti and U. T. Lamanna
331-334	Transient excitation behavior of a donor–acceptor–acceptor Auger molecule in a semiconductor host	A. Zehe and A. Ramírez

Volume 104, Number 5 / August 2000

335	Obituary	Michael C. Zerner
336-343	The generalized hybrid orbital method for combined quantum mechanical/molecular mechanical calculations: formulation and tests of the analytical derivatives	Patricia Amara, Martin J. Field, Cristobal Alhambra and Jiali Gao
344-349	Linear scaling computation of the Fock matrix. III. Formation of the exchange matrix with permutational symmetry	Eric Schwegler and Matt Challacombe
350-357	Efficient electronic structure calculations for systems of one-dimensional periodicity with the restricted Hartree–Fock–linear combination of atomic orbitals method implemented in Fourier space	I. Flamant, J. G. Fripiat, J. Delhalle and Frank E. Harris
358-369	Multiconfigurational expansions of density operators: equations of motion and their properties	A. Raab and H.-D. Meyer
370-384	Interaction energies for the water dimer by supermolecular methods and symmetry-adapted perturbation theory: the role of bond functions and convergence of basis subsets	Martin Torheyden and Georg Jansen
385-391	Contracted basis sets for electrical property calculations derived from Second-order Møller–Plesset theory atomic natural orbitals	Anthony J. Russell and Mark A. Spackman
392-397	The equivalence of bond-energy schemes and the determination of resonance energies	Melvyn P. Melrose
398-406	A theoretical investigation of (−)-deprenyl (selegiline) as a radical scavenger	Sachiko Nakai and Fumio Yoneda
407-410	Calculation of three-center electric and magnetic multipole moment integrals using translation formulas for Slater-type orbitals	I. I. Guseinov, B. A. Mamedov and M. Orbay
411-413	Analytical Hartree–Fock wave functions for the atoms Cs to Lr	Toshikatsu Koga, Katsutoshi Kanayama, Tadanori Watanabe, Takashi Imai and Ajit J. Thakkar
414	Erratum: Theor Chem Acc (1999) 103:163–166
415	Erratum: Theor Chem Acc (2000) DOI 10.1007/s002149900108
416	Book Review

Volume 104, Number 6 / September 2000

417-425	Dipole moments and molecular electrostatic potentials from MSINDO	Karl Jug, Lars Kunert and Andreas M. Köster
426-438	Dressed coupled-electron-pair-approximation methods for periodic systems	P. Reinhardt
439-444	Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures	Angela D. Rabuck and Gustavo E. Scuseria
445-454	An investigation of basis set effects in the characterization of electron – atom scattering resonances using the dilated electron propagator method	Arun Venkatnathan, Manoj K. Mishra and Hans Jørgen Aa. Jensen
455-460	Overestimation of the stability of the π-delocalized versus the σ-localized configuration in radicals by current density functionals: the case of vinylacyl radicals	Maurizio Guerra
461-470	A density functional theory study of a concerted mechanism for proton exchange between amino acid side chains and water	Rajeev Prabhakar, Margareta R. A. Blomberg and Per E. M. Siegbahn
471-483	Particular and homogeneous solutions of time-independent wavepacket Schrödinger equations: calculations using a subset of eigenstates of undamped or damped Hamiltonians	Srinivasan S. Iyengar, Donald J. Kouri and David K. Hoffman
484-490	The basis set convergence of the Hartree–Fock energy for H₃⁺, Li₂ and N₂	Frank Jensen
491-498	Finite expansion of the inverse matrix in the polarization propagator method	Claudio N. Cavasotto
499-506	Convergence of multipole expanded intermolecular interaction energies for Gaussian-type-function and Slater-type-function basis sets	Georg Jansen

Volume 105, Number 1 / November 2000

1-6	Ab initio molecular analysis of dimethyl ether dimer. Thermodynamic properties	Jose M. Hermida-Ramón and Miguel A. Ríos
7-14	The inclusion of electron correlation in intermolecular potentials: applications to the formamide dimer and liquid formamide	Steve Brdarski, Per-Olof Åstrand and Gunnar Karlström
15-30	Theoretical studies of isomers of C₃H₂ using a multiconfigurational approach	Mercedes Rubio, Jonna Stålring, Anders Bernhardsson, Roland Lindh and Björn O. Roos
31-38	Molecular orbital study on the OH stretching frequency of the phenol dimer and its cation	Tapas K. Ghosh and Eisaku Miyoshi
39-45	A density functional theory study of the conformational properties of 1,2-ethanediamine: protonation and solvent effects	David De Corte, Carl-Wilhelm Schläpfer and Claude Daul
46-54	Extensions of the Marcus equation for the prediction of approximate transition state geometries in hydrogen transfer and methyl transfer reactions	Paul Blowers and Richard I. Masel
55-61	Valence 4
62-67	Assessment of the Van Voorhis–Scuseria exchange–correlation functional for predicting excitation energies using time-dependent density functional theory	Juanita Jaramillo and Gustavo E. Scuseria
68-76	Prediction of the Raman spectrum of the aqueous formate anion by a combined density functional theory and self-consistent-reaction-field study	A. L. Magalhães, S. R. R. S. Madaíl and M. J. Ramos
77-85	Self-consistent reaction field calculation of solvent reorganization energy in electron transfer: a dipole-reaction field interaction model	Xiang-Yuan Li, Lin-Lin Zhao and Shun-Qing Xiao
86-92	Theoretical predictions of the structure, gas-phase acidity and aromaticity of 1,2-diseleno-3,4-dithiosquaric acid	Lixin Zhou
93-95	Calculation of overlap integrals over Slater-type orbitals using translational and rotational transformations for spherical harmonics	I. I. Guseinov and B. A. Mamedov
96-99	Isomorphism in electron-pair densities of atoms	Toshikatsu Koga

Volume 105, Number 2 / December 2000

101-109	A generalized Langevin dynamics approach to model solvent dynamics effects on proteins via a solvent-accessible surface. The carboxypeptidase A inhibitor protein as a model	Baldomero Oliva, Xavier Daura, Enrique Querol, Francesc X. Avilés and O. Tapia
110-122	Analysis of fourth-order Møller–Plesset limit energies: the importance of three-electron correlation effects	Yuan He and Dieter Cremer
123-131	The Born closure approximation for the scattering amplitude of an electron-molecule collision	Yukikazu Itikawa
132-144	Spin-projected coupled-cluster theory with single and double excitations	Yuan He and Dieter Cremer
145-155	Following the streambed reaction on potential-energy surfaces: a new robust method	Wolfgang Quapp, Michael Hirsch and Dietmar Heidrich
156-164	Vibrational and theoretical studies of urea and magnesium-urea complexes	S. G. Raptis, J. Anastassopoulou and T. Theophanides
165-168	On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants	Juan E. Peralta, Martín C. Ruiz de Azúa and Rubén H. Contreras
169-172	Inexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route	Carlo Adamo and Vincenzo Barone

Volume 105, Number 3 / January 2001

173-181	Dual propagation inversion of truncated signals	David K. Hoffman, Hongzhen Zhang, Zhuoer Shi, Donald J. Kouri and Sungyul Lee, et al.
182-196	Comparison of CCSDT-n methods with coupled-cluster theory with single and double excitations and coupled-cluster theory with single, double, and triple excitations in terms of many-body perturbation theory – what is the most effective triple-excitation method?	Yuan He, Zhi He and Dieter Cremer
197-206	A quantum chemical study of the mechanism of manganese catalase	Per E. M. Siegbahn
207-212	Transition structure selectivity in enzyme catalysis: a QM/MM study of chorismate mutase	Sergio Martí, Juan Andrés, Vicent Moliner, Estanislao Silla and Iñaki Tuñón, et al.
213-218	Some fundamental problems with zero flux partitioning of electron densities	Patrick Cassam-Chenaï and Dylan Jayatilaka
219-226	Quasirelativistic valence ab initio calculation of the potential-energy curves for Cd–rare gas atom pairs	E. Czuchaj, M. Krośnicki and H. Stoll
227-243	A systematic theoretical investigation of the valence excited states of the diatomic molecules B2, C2, N2 and O2	Thomas Müller, Michal Dallos, Hans Lischka, Zsófia Dubrovay and Péter G. Szalay
244-251	A reexamination of virial coefficients of the Lennard-Jones fluid	Kippi M. Dyer, John S. Perkyns and B. Montgomery Pettitt
252-258	Relativistic Gaussian basis sets for the elements K – Uuo	Knut Faegri Jr
259-264	Multireference perturbation CI IV. Selection procedure for one-electron properties	Celestino Angeli and Renzo Cimiraglia
265-267	Relativistic calculations on thallium hydride	Knut Fægri Jr and Lucas Visscher

Volume 105, Numbers 4-5 / April 2001

269	Preface to the ChemBond issue	János Ángyán and Bernard Silvi
270	José Molina Molina in memoriam
271-275	Chemical bonding: state of the art in conceptual quantum chemistry An introduction	W. H. Eugen Schwarz
276-283	The zero-flux surface and the topological and quantum definitions of an atom in a molecule	Richard F. W. Bader
284-291	Complementary aspects of charge and momentum density for the study of the chemical bond	Pierre J. Becker, Jean Michel Gillet, Pietro Cortona and Sebastien Ragot
292-298	Multicenter bonding within the AIM theory	Roberto Bochicchio, Robert Ponec, Alicia Torre and Luis Lain
299-308	The hierarchy of localization basins: a tool for the understanding of chemical bonding exemplified by the analysis of the VOx and VOx+ (x=1–4) systems	M. Calatayud, J. Andrés, A. Beltrán and B. Silvi
309-322	Direct-space analysis of the Si–Si bonding pattern in the π-bonded chain reconstructed Si(111)(2 × 1) surface	F. Cargnoni and C. Gatti
323-327	Spin-coupled description of the chemical bonding to hypercoordinate chlorine	David L. Cooper
328-337	The three-center-four-electron (3c-4e) bond nature revisited. An atoms-in-molecules theory (AIM) and ELF study	José Molina Molina and José A. Dobado
338-344	Vibrational softening of diatomic molecules	Ludwik Komorowski and Piotr Ordon
345-353	Identification of molecular reactive sites with an interactive volume rendering tool	Preston J. MacDougall and Christopher E. Henze
354-359	Theoretical study of group 11 metal–silonyl complexes: M–SiO and M–(SiO)2 (M = Cu, Ag, or Au)	D. Mandelbaum and M. E. Alikhani
360-364	Energy decomposition in the topological theory of atoms in molecules and in the linear combination of atomic orbitals formalism: a note	I. Mayer and A. Hamza
365-373	Recognizing a triple bond between main group atoms	José Molina Molina, J. A. Dobado, George L. Heard, Richard F. W. Bader and Markku R. Sundberg
374-382	Bonded atoms in sodium chloride – the information-theoretic approach	Roman F. Nalewajski and Rafał Loska
383-392	Domain-averaged Fermi holes – a new means of visualization of chemical bonds. Bonding in hypervalent molecules	R. Ponec and J. Roithová
393-399	A fast algorithm to compute atomic charges based on the topology of the electron density	P. L. A. Popelier

Volume 105, Number 6 / May 2001

401-407	Symmetry-adapted integrals over many-electron basis functions and operators	P. Dahle and P. R. Taylor
408-412	Near-degeneracy corrections for second-order perturbation theory: comparison of two approaches	Ágnes Szabados, Xavier Assfeld and Péter R. Surján
413-421	Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set	Mathew D. Halls, Julia Velkovski and H. Bernhard Schlegel
422-430	Theoretical analysis of some substituted imine–enamine tautomerism	Patricia Pérez and Alejandro Toro-Labbé
431-436	Möbius strip versus linear and cyclic polyacenes: a Hückel and semiempirical investigation	Maxime Guillaume, Benoît Champagne, Eric A. Perpète and Jean-Marie André
437-445	Excitation energies, electron affinities and ionization potentials of the transition metals V, Cr and Mn	You Osanai, Hirotake Ishikawa, Nobuaki Miura and Takeshi Noro
446-451	An improved iterative solution to solve the electrostatic problem in the polarizable continuum model	Christian Silvio Pomelli, Jacopo Tomasi and Vincenzo Barone
452-462	A theoretical study of the copper–cysteine bond in blue copper proteins	Ulf Ryde, Mats H. M. Olsson, Björn O. Roos and Antonio Carlos Borin
463-472	Finding transition states using reduced potential-energy surfaces	Josep Maria Bofill and Josep Maria Anglada
473-476	Relativistic virial theorem for atoms	Osamu Matsuoka and Toshikatsu Koga
477-480	Transition state for intramolecular C–H bond cleavage in [(LCu)2(μ-O)2]2+ (L = 1,4,7-tribenzyl-1,4,7-triazacyclononane)	Christopher J. Cramer and Youngshang Pak

Volume 106, Numbers 1-2 / June 2001

1	Preface
2-9	How accurate can molecular dynamics/linear response and Poisson–Boltzmann/solvent accessible surface calculations be for predicting relative binding affinities? Acetylcholinesterase huprine inhibitors as a test case	X. Barril, J. L. Gelpí, J. M. López, M. Orozco and F. J. Luque
10-21	Influence of ligand binding on the conformation of Torpedo californica acetylcholinesterase	Nathalie Boutonnet, Daniel Van Belle and Shoshana J. Wodak
22-27	Prediction of DNA far-IR absorption spectra based on normal mode analysis	Maria Bykhovskaia, Boris Gelmont, Tatiana Globus, Dwight L. Woolard and Alan C. Samuels, et al.
28-35	Exploring the use of a structural alphabet for structural prediction of protein loops	A. C. Camproux, A. G. Brevern, S. Hazout and P. Tufféry
36-47	Compacting local protein folds with a “hybrid protein model”	A. G. de Brevern and S. Hazout
48-54	Implicit two-phase solvation model as a tool to assess conformation and energetics of proteins in membrane-mimetic media	Roman Efremov, Pavel Volynsky, Dmitry Nolde, Gérard Vergoten and Alexander Arseniev
55-61	Assessment of conformation and energetics of the N-terminal part of elafin via computer simulations	Roman G. Efremov, Pavel E. Volynsky, Manuel A. M. Dauchez, Dmitry E. Nolde and Alexander S. Arseniev, et al.
62-68	Coupling overall rotations with modal dynamics	J. Elezgaray, G. Marcou and Y. H. Sanejouand
69-75	Ab initio structure predictions using a hierarchical approach applied to 434 cro and the Drosophila homeodomain	Dimitri Gilis and Marianne Rooman
76-82	Extracting parameters for base-pair level models of DNA from molecular dynamics simulations	Oscar Gonzalez and John H. Maddocks
83-90	Protein-induced DNA bending: the role of phosphate neutralisation	Raphael Gurlie and Krystyna Zakrzewska
91-97	FIRE: predicting the spatial proximity of protein residues from 3D NOESY–HSQC	T. E. Malliavin, P. Barthe and M. A. Delsuc
98-104	A computational model of the 5-HT3 receptor extracellular domain: search for ligand binding sites	Maria Cristina Menziani, Francesca De Rienzo, Andrea Cappelli, Maurizio Anzini and Pier G. De Benedetti
105-112	Quantum mechanical/molecular mechanical methods and the study of kinetic isotope effects: modelling the covalent junction region and application to the enzyme xylose isomerase	R. Mark Nicoll, Sally A. Hindle, Grant MacKenzie, Ian H. Hillier and Neil A. Burton
113-120	Deciphering globular protein sequence–structure relationships: from observation to prediction	A. Poupon and J.-P. Mornon
121-127	Stabilization centers and protein stability	Á. Simon, Z. Dosztányi, C. Magyar, G. Szirtes and É. Rajnavölgyi, et al.
128-136	Analysis of the RGD sequence in protein structures: comparison to the conformations of the RGDW and DRGDW peptides determined by molecular dynamics simulations	Roland H. Stote
137-145	Modelling radiation-induced damage in the lac operator –lac repressor complex. DNA damage: 8-oxoguanine	D. Sy, C. Flouzat, S. Eon, M. Charlier and M. Spotheim-Maurizot
146-151	Quantum mechanical/molecular mechanical study of three stationary points along the deacylation step of the catalytic mechanism of elastase	Maya Topf, Péter Várnai and W. Graham Richards
152-157	Exploring a hybrid space minimization procedure	P. Tufféry
158-162	Theoretical studies of electron and hydrogen transfer reactions between semiquinone radicals and oxygen	Yan-Ni Wang and Leif A. Eriksson

Volume 106, Number 3 / July 2001

163-170	Theoretical study of silicon–sulfur clusters (SiS2)n (n = 1–6)	Su-Fan Wang, Ji-Kang Feng, Chia-Chung Sun, Peng Liu and Zhen Gao, et al.
171-177	Theoretical study of the role of low-barrier hydrogen bonds in enzyme catalysis: a model of proton transfer in serine protease	Yongho Kim and Kwang-Hyun Ahn
178-187	Molecular integrals by numerical quadrature. I. Radial integration	Roland Lindh, Per-Åke Malmqvist and Laura Gagliardi
188-193	Ab-initio study on low-lying states of the TiSi molecule	Mutsumi Tomonari and Kiyoshi Tanaka
194-198	Study of association of 2-methoxyethanol in the aqueous phase	Mohsen Tafazzoli and Safeallah Jalili
199-217	Electronic excitation of sulfur-organic compounds – performance of time-dependent density functional theory	Jürgen Fabian
218-222	A density functional theory test study on the N2··· He dimer	Mary C. Salazar, José L. Paz, Antonio J. Hernández, Carlos I Manzanares and Eduardo V. Ludeña
223-232	A quantitative measure of bond polarity from the electron localization function and the theory of atoms in molecules	Stephan Raub and Georg Jansen
233-235	A study of DNA tethered to a surface by an all-atom molecular dynamics simulation	Ka-Yiu Wong and B. Montgomery Pettitt
236	Hyperspherical harmonics and generalized Sturmians (Progress in theoretical chemistry and physics), John S. Avery, Kluwer, Dordrecht, 1999, ISBN 0–792–36087–7	Vincenzo Aquilanti

Volume 106, Number 4 / September 2001

237-240	Radial electron-pair densities in momentum space and shell structure of atoms	Toshikatsu Koga, Yuka Kato and Hisashi Matsuyama
241-250	Calculations of the geometries, electronic structures and nonlinear second-order optical susceptibilities of spiroannelated quinone-type methanofullerenes	Wei Fu, Ji-Kang Feng, Ge-Bo Pan and Xiang Zhang
251-258	Coupled-cluster calculation of dispersion contributions to interaction energies and polarizabilities	Michał Jaszuński, Antonio Rizzo and Poul Jørgensen
259-263	A proposed modification of CBS-4M model chemistry for application to molecules of increasing molecular size	Rois Benassi
264-270	Formulas and numerical table for the radial part of overlap integrals with the same screening parameters of Slater-type orbitals	E. Öztekin, M. Yavuz and S. Atalay
271-279	Strategies for computing chemical reactivity indices	Paul W. Ayers
280-286	Efficient evaluation of one-center three-electron Gaussian integrals	Peter Wind, Trygve Helgaker and Wim Klopper
287-296	Rydberg character of the higher excited states of free-base porphin	Shigeyoshi Yamamoto, Hiroshi Tatewaki, Osamu Kitao and Geerd H.F. Diercksen
297-300	Contracted polarization functions for the atoms Ca, Ga–Kr, Sr, and In–Xe	Masahiro Sekiya, Takeshi Noro, You Osanai and Toshikatsu Koga
301-313	The effect of basis set superposition error on the convergence of interaction energies	Masao Masamura
314-318	A correlation-consistent basis set for Fe	Alessandra Ricca and Charles W. Bauschlicher Jr

Volume 106, Number 5 / October 2001

319-328	Accurate thermochemistry from corrected Hartree–Fock results: rapid estimation of nearly experimental quality total energy using the small 6-31G(d) basis set	Sándor Kristyán, Adrienn Ruzsinszky and Gábor I. Csonka
329-338	Model studies of the chemisorption of hydrogen and oxygen on the Au (1 0 0) surface	H. Strømsnes, S. Jusuf, A. Bagatur'yants, O. Gropen and U. Wahlgren
339-351	Identification of deadwood in configuration spaces through general direct configuration interaction	Joseph Ivanic and Klaus Ruedenberg
352-363	Theoretical investigation into structures and magnetic properties of smaller fullerenes and their heteroanalogues	Zhongfang Chen, Haijun Jiao, Michael Bühl, Andreas Hirsch and Walter Thiel
364-368	Endohedral chemical shifts in higher fullerenes with 72–86 carbon atoms	Zhongfang Chen, Jerzy Cioslowski, Niny Rao, David Moncrieff and Michael Bühl, et al.
369-378	Simultaneous calculation of Rydberg and valence excited states of formaldehyde	Thomas Müller and Hans Lischka

Volume 106, Number 6 / November 2001

379-392	Stabilization of diazene in Fe(II)–sulfur model complexes relevant for nitrogenase activity. I. A new approach to the evaluation of intramolecular hydrogen bond energies	Markus Reiher, Dieter Sellmann and Bernd Artur Hess
393-403	Ab initio study of bonding trends for f0 actinide oxyfluoride species	Michal Straka, Kenneth G. Dyall and Pekka Pyykkö
404-411	The performance of the rapid estimation of basis set error and correlation energy from partial charges method on new molecules of the G3/99 test set	Sándor Kristyán, Adrienn Ruzsinszky and Gábor I. Csonka
426-433	Modeling the H5+ potential-energy surface: a first attempt	Rita Prosmiti, Alexei A. Buchachenko, Pablo Villarreal and Gerardo Delgado-Barrio
434-438	Molecular Schrödinger–Riccati calculations. Test for the hydrogen-ion molecule	S. Fraga, J. M. García de la Vega and E. S. Fraga

Volume 107, Number 1 / December 2001

1-7	Theoretical study of the potential-energy surface of C2NP	Yi-hong Ding, Ze-sheng Li, Xu-ri Huang and Chia-chung Sun
8-14	Molecular dynamics, density functional and second-order Møller–Plesset theory study of the structure and conformation of acetylcholine in vacuo and in solution	T. Marino, N. Russo, E. Tocci and M. Toscano
15-21	Dual-level direct dynamics calculations of deuterium kinetic isotope effects for the Cl(2P)+C2H6 abstraction reaction	O. Roberto-Neto and F. B. C. Machado
22-26	Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium	W. A. de Jong, R. J. Harrison, J. A. Nichols and D. A. Dixon
27-32	Ab initio calculations for the potential curves and spin–orbit coupling of Mg2	E. Czuchaj, M. Krośnicki and H. Stoll
33-37	A theoretical study on the ionization of OCS with an analysis of vibrational structures of the photoelectron spectrum	Kouichi Takeshita, Norihiro Shida and Eisaku Miyoshi
38-47	Second-order energy components in basis-set-superposition-error-free intermolecular perturbation theory	A. Hamza, Á. Vibók, G. J. Halász and I. Mayer
48-55	Reparameterization of hybrid functionals based on energy differences of states of different multiplicity	Markus Reiher, Oliver Salomon and Bernd Artur Hess

Volume 107, Number 2 / February 2002

57-70	Gradient of the ZAPT2 energy	Graham D. Fletcher, Mark S. Gordon and Robert S. Bell
71-79	Local-orbital-based correlated ab initio band structure calculations in insulating solids: LiF	Martin Albrecht
80-89	Comparison of solvent reaction field representations	Daniel M. Chipman
90-102	Implementation of solvent reaction fields for electronic structure	Daniel M. Chipman and Michel Dupuis
103-115	Maxwell–Cartesian spherical harmonics in multipole potentials and atomic orbitals	Jon Applequist
116	Systematic nomenclature of organic chemistry, D. Hellwinkel, Springer-Verlag, Berlin Heidelberg New York, 2001, 35 tables, 228 pages, soft-cover, $ 19.95	C. J. Cramer and D. G. Truhlar

Volume 107, Number 3 / March 2002

117-129	Orbital-band interactions and the reactivity of molecules on oxide surfaces: from explanations to predictions	José A. Rodriguez
130-139	A new look at the reduced-gradient-following path	Ramon Crehuet, Josep Maria Bofill and Josep Maria Anglada
140-146	Structures and stability of N7+ and N7− clusters	Yong Dong Liu, Jun Fang Zhao and Qian Shu Li
147-153	The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface	Xavier Prat-Resina, Mireia Garcia-Viloca, Gerald Monard, Angels González-Lafont and José M. Lluch, et al.
154-161	A theoretical study of photoinduced electron transfer between tetracyanoethylene and arene	Li Xiang-Yuan, Yi Hai-Bo, Li Ze-Rong and He Fu-Cheng
162-172	Monte Carlo simulation of 2-ethoxyethanol in continuum configurational biased procedure: conformational analysis and association in aqueous and non-aqueous media	Mohsen Tafazzoli and Seifollah Jalili
173-179	Second-order Møller–Plesset perturbation theory with terms linear in the interelectronic coordinates and exact evaluation of three-electron integrals	Peter Wind, Wim Klopper and Trygve Helgaker
180-186	An overlap criterion for selection of core orbitals	Amy J. Austin, Michael J. Frisch, John A. Montgomery and George A. Petersson

Volume 107, Number 4 / April 2002

187-199	A lattice dynamics model for M2XY6 systems in the Fm3m(Oh5) space group	Roberto Acevedo and Ernesto Cortés
200-205	Theoretical studies on the interaction of anionic collectors with Cu+, Cu2+, Zn2+ and Pb2+ ions	Mika Porento and Pipsa Hirva
206-210	Theoretical study on the substituent effect of a Wittig reaction	W. C. Lu, N. B. Wong and R. Q. Zhang
211-219	Partial Hessian vibrational analysis: the localization of the molecular vibrational energy and entropy	Hui Li and Jan H. Jensen
220-228	Deadwood in configuration spaces. II. Singles + doubles and singles + doubles + triples + quadruples spaces	Joseph Ivanic and Klaus Ruedenberg
229-240	A theoretical investigation of the mechanism for the reaction between a quebrachitol derivative and N3−	Hélio F. Dos Santos, Mauro V. De Almeida and Wagner B. De Almeida
241-245	Digital erosion in the evaluation of molecular integrals	Michael P. Barnett
246-249	Correlated electron-pair properties of the Li atom in momentum space	Toshikatsu Koga
250-251	P. Deuflhard, J. Hermans, B. Leimkuhler, A.E. Mark, S. Reich, R.D. Skeel (eds): Computational molecular dynamics: challenges, methods, ideas. (Lecture Notes in Computational Science and Engineering, Vol. 4)

Volume 107, Number 5 / May 2002

253-265	Theoretical study on structures and stability of HC2P isomers	Yi-hong Ding, Ze-sheng Li, Yu-guo Tao, Xu-ri Huang and Chia-chung Sun
266-271	Density functional theory gas- and solution-phase study of nucleophilic substitution at di- and trisulfides	Steven M. Bachrach, Joseph M. Hayes, Trang Dao and Justin L. Mynar
272-281	Band structure representations of the electronic structure of one-dimensional materials with helical symmetry	Wingfield V. Glassey and Roald Hoffmann
282-290	Dipole–reaction field interaction model for the solvent reorganization energy and its application to the benzoquinone–benzoquinone anion radical system	Xiang-Yuan Li, Quan Zhu, Lin-Lin Zhao, Shun-Qing Xiao and Feng Liu
291-303	Some thoughts about the stability and reliability of commonly used exchange–correlation functionals – coverage of dynamic and nondynamic correlation effects	Victor Polo, Elfi Kraka and Dieter Cremer
304-308	Using the locality of the small-component density in molecular Dirac–Hartree-Fock calculations	G. Theodoor de Jong and Lucas Visscher
309-312	MnO+: a challenge for density functional theory methods	Charles W. Bauschlicher Jr. and G. L. Gutsev
313-317	Multireference perturbation configuration interaction V. Third-order energy contributions in the Møller–Plesset and Epstein–Nesbet partitions	Celestino Angeli and Renzo Cimiraglia
318	Fully relativistic correlated benchmark results for uranyl and a critical look at relativistic effective core potentials for uranium	W.A. de Jong, R.J. Harrison, J.A. Nichols and D.A. Dixon

Volume 107, Number 6 / June 2002

319-325	Modeling the cluster formation during infrared and ultraviolet matrix-assisted laser desorption ionization of oligonucleotides in succinic acid matrix with molecular mechanics	Sandor Kristyan, Akos Bencsura and Akos Vertes
326-335	Chemical reactivity and selectivity using Fukui functions: basis set and population scheme dependence in the framework of B3LYP theory	P. Thanikaivelan, J. Padmanabhan, V. Subramanian and T. Ramasami
336-342	Density functional computation of 55Mn NMR parameters	Michael Bühl
343-350	Role of twisting and sliding on the solvation of a stacked cytosine dimer: an ab initio study	R. Amutha, V. Subramanian and B. U. Nair
351-356	Ab initio structure and vibrational frequencies of lithium aromatic sulfonyl imide salts	S. P. Gejji, P. R. Agrawal and N. R. Dhumal
357-361	Linear stability analysis of a reaction–diffusion model of solid-phase combustion	Rui Zhu and Qian Shu Li
362-371	The calculation of electron localization and delocalization indices at the Hartree–Fock, density functional and post-Hartree–Fock levels of theory	Jordi Poater, Miquel Solà, Miquel Duran and Xavier Fradera
372-374	Molecular structure and Bader's theory	José R. Mohallem
375-377	Comments on “Some fundamental problem with zero flux partitioning of electron densities”	Eugene S. Kryachko
378-380	Bader's interatomic surfaces are unique	L. Delle Site
381-382	A comment on “Some fundamental problems with zero-flux partitioning of electron densities”	R. F. W. Bader
383-384	A complement to “Some fundamental problems with zero flux partitioning of electron densities”	P. Cassam-Chenaï and D. Jayatilaka

Volume 108, Number 1 / July 2002

1-11	Recent applications of density functional theory calculations to biomolecules	Fuqiang Ban, Kathryn N. Rankin, James W. Gauld and Russell J. Boyd
12-20	An atom-in-molecules and electron-localization-function study of the interaction between O2 and VxOy+/VxOy (x = 1, 2, y = 1–5) clusters	M. Calatayud, S. Berski, A. Beltran and J. Andrés
21-26	Use of addition theorems in evaluation of multicenter nuclear-attraction and electron-repulsion integrals with integer and noninteger n Slater-type orbitals	I. I. Guseinov and B. A. Mamedov
27-30	The electron affinities of transition metal atoms at the CCSD(T) and density functional levels of theory	Charles W. Bauschlicher Jr and G. L. Gutsev
31-37	Solvent effects on the electronic absorption spectrum of formamide studied by a sequential Monte Carlo/quantum mechanical approach	W. R. Rocha, V. M. Martins, K. Coutinho and S. Canuto
38-40	Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CHnD4−n + OH→P (n=0, 4) reactions	Laura Masgrau, Àngels González-Lafont and José M. Lluch
41-45	Contracted Gaussian-type basis functions revisited. IV. Atoms Rb to Xe	Toshikatsu Koga, Shigeyoshi Yamamoto, Tsuyoshi Shimazaki and Hiroshi Tatewaki
46-52	A density functional theory study of bridging and terminal oxotitanium(IV) oligomeric and polymeric linear titanoxanes	F. Mercuri, A. Sgamellotti and N. Re
53-60	A singularity excluded approximate expansion scheme in relativistic density functional theory	Fan Wang and Le-min Li

Volume 108, Number 2 / August 2002

61-70	Gaussian-3 and related methods for accurate thermochemistry	Larry A. Curtiss and Krishnan Raghavachari
71-84	Computational modeling of enzymatic keto-enol isomerization reactions	Isabella Feierberg and Johan Åqvist
85-97	Infrared spectra of CO in absorption and evaluation of radial functions for potential energy and electric dipolar moment	J. F. Ogilvie, S.-L. Cheah, Y.-P. Lee and S. P. A. Sauer
98-102	Two early branching indices and the relation between them	Ivan Gutman and Dušica Vidović
103-112	Recombination of tert-butyl radicals: the role of weak van der Waals interactions	Marek Naroznik and Jan Niedzielski
113-123	Evaluation of the Coulomb energy in relativistic self-consistent-field theory	H. M. Quiney, P. Belanzoni and A. Sgamellotti

Volume 108, Number 3 / October 2002

125-133	Overview of reduced dimensionality quantum approaches to reactive scattering	Joel M. Bowman
134-142	The fundamental nature and role of the electrostatic potential in atoms and molecules	Peter Politzer and Jane S. Murray
143-149	Pseudopotential study of lanthanum and lutetium dimers	Xiaoyan Cao and Michael Dolg
150-156	Electron localization function for transition-metal compounds	Miroslav Kohout, Frank Richard Wagner and Yuri Grin
157-167	Internal rotation in squaramide and related compounds. A theoretical ab initio study	Pere M. Deyà, Antonio Frontera, Guillem A. Suñer, David Quiñonero and Carolina Garau, et al.
168-178	A variationally stable quasi-relativistic method: low-order approximation to the normalized elimination of the small component using an effective potential	Michael Filatov and Dieter Cremer
179-186	Direct ab initio dynamics calculations on the rate constants for the hydrogen-abstraction reaction of C2H5F with O (3P)	Jing-yao Liu, Ze-sheng Li, Zhen-wen Dai, Xu-ri Huang and Chia-chung Sun

Volume 108, Number 4 / October 2002

187-213	A priori rate constants for kinetic modeling	R. Sumathi and William H. Green Jr.
214-224	Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory	Xavier Fradera, Jordi Poater, Sílvia Simon, Miquel Duran and Miquel Solà
225-231	Two new symmetry-adapted perturbation theories for the calculation of intermolecular interaction energies	William H. Adams
232-239	Density functional theory study of the mechanism of the proline-catalyzed intermolecular aldol reaction	Manuel Arnó and Luis R. Domingo
240-245	An ab initio study of NMR chemical shifts and spin-spin coupling constants of bicyclobutane	Michal Jaszuński, Grigory Dolgonos and Helena Dodziuk
246-253	On the relation between a common gauge origin formulation and the GIAO formulation of the NMR shielding tensor	Georg Schreckenbach

Volume 108, Number 5 / November 2002

255-272	Breathing-orbital valence bond method – a modern valence bond method that includes dynamic correlation	Philippe C. Hiberty and Sason Shaik
273-285	Signatures of reactive resonance: three case studies	Sheng Der Chao and Rex T. Skodje
286-292	Molecular recognition by β-cyclodextrin derivatives: molecular dynamics, free-energy perturbation and molecular mechanics/ Poisson–Boltzmann surface area goals and problems	Ivan Beà, Carlos Jaime and Peter Kollman
293-304	Theoretical study of the structural character of weakly bonding silicon carbonyl complexes	Yuxiang Bu and Zhaohua Cao
305-310	Variational calculations for the energy levels of confined two-electron atomic systems	B. Saha, T.K. Mukherjee, P.K. Mukherjee and G.H.F. Diercksen
311	Test of variational transition state theory with multidimensional tunneling contributions against experimental kinetic isotope effects for the CH_nD_4−n + OH-> P (n=0, 4) reactions	Laura Masgrau, Àngels González-Lafont and José M. Lluch

Volume 108, Number 6 / December 2002

313-324	Molecular potential-energy surfaces for chemical reaction dynamics	Michael A. Collins
325-334	Improper, blue-shifting hydrogen bond	Pavel Hobza and Zdenek Havlas
335-340	Relativistic and nonrelativistic finite nucleus optimized triple-zeta basis sets for the 4
341-346	Ab initio study of rate constants of the reaction: HCN + OH → CN + H₂O	Chao Yang Wang, Shaowen Zhang and Qian Shu Li
347-351	Average inner product sums of electron linear momenta for atoms and ions	Hisashi Matsuyama and Toshikatsu Koga
352-364	The reduction of ribonucleotides catalyzed by the enzyme ribonucleotide reductase	Pedro Alexandrino Fernandes, Leif A. Eriksson and Maria João Ramos
365	Relativistic and nonrelativistic finite nucleus optimized double zeta basis sets for the 4
366	J.J. Li: Name reactions – A collection of detailed reaction mechanisms	Christopher J. Cramer
367-368	Christopher J. Cramer: Essentials of Computational Chemistry: Theories and Models

Volume 109, Number 1 / February 2003

1-7	Transition states from empirical force fields	Frank and Per-Ola
8-21	Study of the dynamics of protein folding through minimalistic models	Goundla Srinivas and Biman Bagchi
22-35	Long-range and short-range Coulomb correlation effects as simulated by Hartree–Fock, local density approximation, and generalized gradient approximation exchange functionals	Victor Polo, Jürgen Gräfenstein, Elfi Kraka and Dieter Cremer
36-39	Variational calculations for helium-like ions using generalized Kinoshita-type expansions	Ajit J. Thakkar and Toshikatsu Koga
40-42	Comments on relativistic basis sets	Hiroshi Tatewaki and Yuji Mochizuki
43-52	Evaluation of an ab initio quantum mechanical/molecular mechanical hybrid-potential link-atom method	Patricia Amara and Martin J. Field

Volume 109, Number 2 / March 2003

53-63	Mechanism and control of molecular energy flow: a modeling perspective	Martin Gruebele
64-70	The role of theory in the laboratory control of quantum dynamics phenomena	Herschel Rabitz
71-84	Continuum solvation of large molecules described by QM/MM: a semi-iterative implementation of the PCM/EFP interface	Hui Li, Christian S. Pomelli and Jan H. Jensen
85-90	Correlating basis sets for the H atom and the alkali-metal atoms from Li to Rb	Takeshi Noro, Masahiro Sekiya and Toshikatsu Koga
91-98	Physical analysis of the diatomic “chemical” energy components	A. Hamza and I. Mayer

Volume 109, Number 3 / April 2003

99	Preface to proceedings of the symposium on methods and applications of combined quantum mechanical and molecularmechanical potentials (2001)	J. Gao and D. York
100-107	NMR chemical shifts in the low–pH form of a-chymotrypsin. A QM/MM and ONIOM–NMR study	Pablo A. Molina, R. Steven Sikorski and Jan H. Jensen
108-117	Recent advances in quantum mechanical/molecular mechanical calculations of enzyme catalysis: hydrogen tunnelling in liver alcohol dehydrogenase and inhibition of elastase by α-ketoheterocycles	Gary Tresadern, Paul F. Faulder, M. Paul Gleeson, Zubeir Tai and Grant MacKenzie, et al.
118-124	A charge-scaling method to treat solvent in QM/MM simulations	Aaron R. Dinner, Xabier Lopez and Martin Karplus
125-132	Investigation of the S₀S₁ excitation in bacteriorhodopsin with the ONIOM(MO:MM) hybrid method	T. Vreven and K. Morokuma
133-139	Semiempirical QM/MM potential with simple valence bond (SVB) for enzyme reactions. Application to the nucleophilic addition reaction in haloalkane dehalogenase	L.S. Devi-Kesavan, M. Garcia-Viloca and J. Gao
140-148	Exploring the quantum mechanical/molecular mechanical replica path method: a pathway optimization of the chorismate to prephenate Claisen rearrangement catalyzed by chorismate mutase	H. Lee Woodcock, Milan Hodošček, Paul Sherwood, Yong S. Lee and Henry F. Schaefer III, et al.
149-159	Parameterization of semiempirical methods to treat nucleophilic attacks to biological phosphates: AM1/d parameters for phosphorus	Xabier Lopez and Darrin M. York
160-168	Quantum mechanics and mixed quantum mechanics/molecular mechanics simulations of model nerve agents with acetylcholinesterase	M.M. Hurley, J.B. Wright, G.H. Lushington and W.E. White

Volume 109, Number 4 / May 2003

169	Introduction to the ECCC8 Proceedings Issue of
170-175	Computational insight into the effect of C(19) substituents on [1,7]-hydrogen shift in previtamin D	Olga Dmitrenko, Robert D. Bach, Rafal R. Sicinski and Wolfgang Reischl
176-181	Ab initio and density functional theory studies on the mechanism of nucleophilic vinylic substitution of 4
182-189	A DFT study of pyramidalized alkenes: 7-oxasesquinorbornenes and 7,7′-dioxasesquinorbornenes	Davor Margetić, Ronlad N. Warrener, Mirjana Eckert-Maksić, Ivana Antol and Zoran Glasovac
190-194	Adsorption of NH₃, NO₂ and NO on copper-aluminate catalyst: an ab initio density functional study	Xilin Yin, Huanmei Han, Momoji Kubo and Akira Miyamoto
195-199	Heteroelectrocyclic reactions of 3-acyl-4-azido heterocycles: ab initio and density functional calculations on 3-azido-propenal as a model system	J. Kalcher and W. M. F. Fabian
200-205	Action of HCl on 3-hydroxypyrazolo(iso)quinolines to give 1-chloropyrazoles: evidence for an addition–elimination mechanism by ab initio calculations in gas phase and water	Jeremy R. Greenwood and Mikael Begtrup
206-212	Aconityl-derived polymers for biomedical applications. Modeling study of cis–trans isomerisation	Mire Zloh, Elisabeth Dinand and Steve Brocchini
213-219	Accuracy assessment of semiempirical molecular electrostatic potential of proteins	Victor M. Anisimov, Nikolay Anikin, Vladislav Bugaenko, Vladimir Bobrikov and Alexey Andreyev
220-228	Molecular dynamics study of the tautomeric equilibrium in the 4-nitro- and 2,4,6-trichloro derivatives of 2-(
229-232	Atom-type description language: a universal language to recognize atom types implemented in the VEGA program	A. Pedretti, L. Villa and G. Vistoli
233-238	Computational structural determination and energy landscape analysis of the hepatic carcinogen 2-(acetylamino)fluorene	R. Q. Topper, K. Chung, C. M. Boelke, D. Louie and J. S. Kang, et al.

Volume 109, Number 5 / June 2003

239	Addendum to “Gaussian-3 and related methods for accuratethermochemistry,” L.A. Curtiss, K. Raghavachari (2002) Theoretical Chemistry Accounts 108:61–70	L.A. Curtiss
240	Editorial note	C.J. Cramer and P.G. Truhlar
241-250	Two-electron distribution functions and intracules	Peter M.W. Gill, Darragh P. O'Neill and Nicholas A. Besley
241-250	Two-electron distribution functions and intracules	Peter M.W. Gill, Darragh P. O'Neill and Nicholas A. Besley 251-267 Feature article Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method	Hans-Dieter Meyer and Graham A. Worth
268-273	An ab initio study of the structure of two-, three- and five-dimersilicon clusters: An approach to the Si(100) surface	Yousung Jung, Yoshinubu Akinaga, Kenneth D. Jordan and Mark S. Gordon
268-273	An ab initio study of the structure of two-, three- and five-dimersilicon clusters: An approach to the Si(100) surface	Yousung Jung, Yoshinubu Akinaga, Kenneth D. Jordan and Mark S. Gordon 274-277 Influence of diffuse and polarization functions on the second-order Møller-Plesset optimized dihedral angle of biphenyl	Friedrich Grein
274-277	Influence of diffuse and polarization functions on the second-order Møller–Plesset optimized dihedral angle of biphenyl	Friedrich Grein 278-283 A thermodynamic and kinetic study of the formation of C₂₀ compounds encapsulating H, He and Ne atoms	R. Q. Zhang, W. Y. Ma, K. L. Han and C. S. Lee
278-283	A thermodynamic and kinetic study of the formation of C₂₀ compounds encapsulating H, He and Ne atoms	R. Q. Zhang, W. Y. Ma, K. L. Han and C. S. Lee 284 Erratum Relativistic and nonrelativistic finite nucleus optimized triple zeta basis sets for the 4

Volume 109, Number 6 / July 2003

285-297	Implementation of a quantum mechanics/molecular mechanics approach in the parallel density functional program ParaGauss and applications to model copper thiolate clusters	T. Kerdcharoen, U. Birkenheuer, S. Krüger, A. Woiterski and N. Rösch
298-308	Similarities and differences in the structure of 3 d-metal monocarbides and monoxides	Gennady L. Gutsev, Lester Andrews and Charles W. Bauschlicher, Jr.
309-315	Multiple solutions of coupled-cluster doubles equations for the Pariser–Parr–Pople model of benzene	Rafal Podeszwa, Leszek. Z. Stolarczyk, Karol Jankowski and Krzysztof Rubiniec
316-325	Nature of interaction energy anisotropy in the Li(2S)–HF (˜X1S+) van der Waals complex. A theoretical study	Vladimir Lukeš, Martina Bittererová, Stanislav Biskupic and Viliam Laurinc
326-331	Validity of B-splines as a universal basis set for atomic Hartree–Fock–Roothaan calculations	Shiro L. Saito
332-340	Why are hexavalent uranium cyanides rare while U–F and U–O bonds are common and short?	Michal Straka, Michael Patzschke and Pekka Pyykkö
341-342	Franz Schwabl (translated from German by Ronald Kates): Quantum mechanics, 3rd edn	Sanford Lipsky

Volume 110, Number 1 / August 2003

1-9	The intermolecular interaction in the charge-transfer complexes between amines and halogens: A theoretical characterization of the trends in halogen bonding	Alfred Karpfen
10-18	A kinetic stability study of MN ₅ ( M=Li, Na, K, and Rb)	Jun Fang Zhao, Nan Li and Qian Shu Li
19-27	Ab initio and density functional theory based studies on collagen triplets	R. Parthasarathi, B. Madhan, V. Subramanian and T. Ramasami
28-33	Valence ab initio calculation of the potential-energy curves for the Ca ₂ dimer	E. Czuchaj, M. Krosnicki and H. Stoll
34-41	Accuracy of geometries: influence of basis set, exchange–correlation potential, inclusion of core electrons, and relativistic corrections	M. Swart and J. G. Snijders
42-46	Test study on the excitation spectra of the N2–He van der Waals molecule	Mary C. Salazar, José L. Paz, Antonio J. Hernández, Ramón López-Planes and Marcia L. Llanos
47	Comparison of magnetic and thermal properties of prismane and double-cubane [Fe6S6]4+ superclusters	M. Czerwiñski and M. Matusiewicz

Volume 110, Number 2 / September 2003

49-58	Simulating quantum dynamics in classical environments	Alessandro Sergi, Donal Mac Kernan, Giovanni Ciccotti and Raymond Kapral
59-69	The role of vibronic interactions on intramolecular and intermolecular electron transfer in p-conjugated oligomers	V. Coropceanu, J.M. André, M. Malagoli and J.L. Brédas
70-78	Vibrational analysis of small species in the liquid phase by a combined density functional theory and polarizable continuum method	A.L. Magalhães and A.S. Soares Pinto
79-84	Interelectronic angle densities of atoms in momentum space	Toshikatsu Koga
85-91	Eliminating chaos in the Belousov–Zhabotinsky reaction by no-delay feedback and delayed feedback	Rui Zhu and Qian Shu Li
92-99	A valence-bond-based complete-active-space self-consistent-field method for the evaluation of bonding in organic molecules	Lluís Blancafort, Paolo Celani, Michael J. Bearpark and Michael A. Robb
100-104	Diacetylene's weak bonding to acetylene clusters	Kimberly Chenoweth and Clifford E. Dykstra
105-114	Excited states of conjugated hydrocarbon radicals using the molecular mechanics – valence bond (MMVB) method	Michael J. Bearpark and Martial Boggio-Pasqua

Volume 110, Number 3 / October 2003

115-117	Björn’s top ten	Roland Lindh and Per Åke Malmqvist
118-125	The performance of density functional theory for LnF (Ln=Nd, Eu, Gd, Yb) and YbH	Hanne Heiberg, Odd Gropen, Jon K. Laerdahl, Ole Swang and Ulf Wahlgren
126-129	Nonlinear electric response of polyampholytes	Malek O. Khan, Torbjörn Åkesson, Cliff E. Woodward and Bo Jönsson
130-143	Modeling water exchange on monomeric and dimeric Mn centers	Marcus Lundberg, Margareta R. A. Blomberg and Per E. M. Siegbahn
144-152	Perturbation energy expansions based on two-component relativistic Hamiltonians	Dage Sundholm
153-155	The ground state of TiC revisited	Charles W. Bauschlicher Jr.
156-164	Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations	Roland Lindh, Jesper Wisborg Krogh, Martin Schütz and Kimihiko Hirao
165-169	Bond length alternation in ground and HOMO?LUMO excited states in polyenes. Dynamic Stokes shift?	Fredrik Blomgren and Sven Larsson
170-175	Vibrational linestrengths for the ground and first excited electronic states of HeH ₂ ⁺	M. Šindelka, V. Špirko and W. P. Kraemer
176-184	Electric properties of hydrogen iodide: Reexamination of correlation and relativistic effects	Miroslav Iliaš, Vladimír Kellö, Timo Fleig and Miroslav Urban
185-189	Maximum radius of convergence perturbation theory: test calculations on Be, Ne, H ₂ and HF	Kotaro Yokoyama, Haruyuki Nakano, Kimihiko Hirao and James P. Finley
190-195	On the influence of the basis set superposition error on calculated vibrational frequencies	Jose Manuel Hermida-Ramón, Gunnar Karlström and Bengt Nelander
196-204	The migratory insertion of carbon monoxide and methyl isocyanide into zirconium–carbon and titanium–carbon bonds anchored to a calix[4]arene moiety: a dynamical density functional study	Filippo De Angelis, Simona Fantacci, Antonio Sgamellotti and Nazzareno Re
205-210	Cesium and barium as honorary d elements: CsN ₇Ba as an example	Laura Gagliardi and Pekka Pyykkö
211-217	Calculation of accurate binding energies for the transition-metal carbonyls Ni(CO) ₄, Fe(CO) ₅ and Cr(CO) ₆	B. Joakim Persson and Peter R. Taylor
218-223	The electronic spectrum of VCr	K. Andersson
224-232	Theoretical characterization of the absorption spectra of phenanthrene and its radical cation	R. González-Luque, L. Serrano-Andrés, M. Merchán and M. P. Fülscher

Volume 110, Number 4 / November 2003

233-253	A derivation of the frozen-orbital unrestricted open-shell and restricted closed-shell second-order perturbation theory analytic gradient expressions	Christine M. Aikens, Simon P. Webb, Rob L. Bell, Graham D. Fletcher and Michael W. Schmidt, et al.
254-266	Towards a ‘‘next generation’’ neglect of diatomic differential overlap based semiempirical molecular orbital technique	Paul Winget, Cenk Selçuki, Anselm H. C. Horn, Bodo Martin and Timothy Clark
267-275	Generalized Christoffel–Darboux formulae and the frontier Kohn–Sham molecular orbitals	Paul W. Ayers
276-283	A study with a complete-active-space self-consistent-field plus density functional theory combination: The low-lying bound states of N ₂	E. San-Fabián and L. Pastor-Abia
284-289	Resistance distance and Laplacian spectrum	Wenjun Xiao and Ivan Gutman

Volume 110, Number 5 / December 2003

291-306	Long-distance electron tunneling in proteins	Alexei A. Stuchebrukhov
307-321	Electronic coupling in electron transfer and the influence of nuclear modes: theoretical and computational probes	Marshall D. Newton
322-327	Ab initio and density functional studies on the structure and vibrational spectra of 2-hydroxy-1,4-naphthoquinone-1-oxime derivatives	Kaustubh A. Joshi, Dilip R. Thube, Sandhya Y. Rane and Shridhar P. Gejji
328-337	A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals	Kazushi Sorakubo, Takeshi Yanai, Kenichi Nakayama, Muneaki Kamiya and Haruyuki Nakano, et al.
338-344	Hund’s multiplicity rule: a unified interpretation	Shubin Liu and Wilfried Langenaeker
345-351	A theoretical study of radical-only and combined radical/carbocationic mechanisms of arachidonic acid cyclooxygenation by prostaglandin H synthase	Pedro J. Silva, Pedro A. Fernandes and Maria J. Ramos
352-357	The curvature of the Arrhenius plots predicted by conventional canonical transition-state theory in the absence of tunneling	Laura Masgrau, Àngels González-Lafont and José M. Lluch
358	Bernd A. Hess (ed): Relativistic Effects in Heavy-Element Chemistry and Physics	Uzi Kaldor

Volume 110, Number 6 / December 2003

359	The Quitel-2002	Oscar N. Ventura, Marco Antonio Chaer Nascimento and Julián Echave
360-366	Rayleigh and Raman light scattering in hydrogen-bonded acetonitrile–water	Eduardo Rissi, Eudes E. Fileti and Sylvio Canuto
367-370	Self-consistent-field – Hartree–Fock method with finite nuclear mass corrections	Cristina P. Gonçalves and José R. Mohallem
371-376	New structural parameters of fullerenes for principal component analysis	F. Torrens
377-386	Theoretical study of the gas-phase thermolysis reaction of alkyl (ethyl, isopropyl, and tert-butyl) N,N-dimethylcarbamates and N,N-diethylcarbamates	Camilo Quijano, Rafael Notario, Jairo Quijano, Claudia Sánchez and Luis A. León, et al.
387-394	A density functional theory study of the gas-phase elimination reactions of 4-arylideneimino-1,2,4-triazol-3(2H?)-ones and their 3(2H?)-thione analogues	Luis A. León, Rafael Notario, Jairo Quijano, Ederley Vélez and Claudia Sánchez, et al.
395-402	Exact and approximate forms of the kinetic energy functional T s[?] for molecules obtained via local-scaling transformations	Eduardo V. Ludeña, Valentin V. Karasiev and Pedro Nieto
403-409	New isospectral generalized potentials	J. Morales, J. J. Peña and A. Rubio-Ponce
410-413	Immiscible fluid flow through nanotubes	J. Marañón Di Leo and J. Marañón
414-420	Theoretical study of the adsorption of oxygen on a Cu(100) surface and the coadsorption with alkali atoms	Luis Padilla-Campos and Patricio Fuentealba
421-427	The maximum hardness and minimum polarizability principles as the basis for the study of reaction profiles	B. Gómez, P. Fuentealba and R. Contreras
428-433	Rationalization of the optical rotatory power of chiral molecules into atomic terms: a study of N ₂H ₄	M. P. Béccar Varela, M. B. Ferraro and D. Rial
434-440	Synthesis of anticonvulsant sulfamides. Theoretical study of the related mechanism	Luciana Gavernet, Hebe Saraví Saraví Cisneros, Luis E. Bruno-Blanch and Gguillerminal L. Estiú
441-445	Theoretical study on reactions catalyzed by gallium-substituted zeolites	Márcio Soares Pereira and Macro Antonio Chaer Nascimento
446-459	Transferable group contributions for a variety of chemical phenomena and compounds	G. Alagona, S. Campanile, C. Ghio, A. Giolitti and S. Monti
460-465	Monte Carlo study of three-dimensional organization of water molecules around DNA fragments	E. González, A. Deriabina, A. Teplukhin, A. Hernández and V. I. Poltev
466-472	Caffeine interactions with nucleic acids. Molecular mechanics calculations of model systems for explanation of mechanisms of biological actions	V. I. Poltev, T. I. Grokhlina, A. Deriabina and E. González

Volume 111, Number 1 / February 2004

1-17	Correlation factor approach to the correlation energy functional	L. Pastor-Abia, A. Pérez-Jiménez, J. M. Pérez-Jordá, J. C. Sancho-García and E. San-Fabián, et al.
18-24	Systematic convergence of energies with respect to basis set and treatment of electron correlation: focal-point conformational analysis of methanol	K. Kahn and T. C. Bruice
25-30	Subshell-pair interelectronic angles of atoms	H. Matsuyama and T. Koga
31-35	Karplus-type relationships between scalar coupling constants: ³J_HH molecular versus ^4hJ_HH supramolecular coupling constants	Ibon Alkorta and José Elguero
36-48	Modeling of serine protease prototype reactions with the flexible effective fragment potential quantum mechanical/molecular mechanical method	A. V. Nemukhin, B. L. Grigorenko, A. V. Rogov, I. A. Topol and S. K. Burt
49-53	The optimal size of the exchange hole and reduction to one-particle Hamiltonians	Paul Mancas, A. M. Klaus Müller and Heinz Siedentop
54-55	Charles M Quinn: Computational Quantum Chemistry: A guide to interactive basis set theory	J. T. Fermann
56	Accuracy of geometries: influence of basis set, exchange–correlation potential, inclusion of core electrons, and relativistic corrections	M. Swart and J.G. Snijders

Volume 111, Numbers 2-6 / March 2004

57	Editorial	Vincenzo Barone
58-60	Jacopo Tomasi	Maurizio Persico
61-65	Simulation of volume polarization for the influence of solvation on chemical shielding	Daniel M. Chipman
66-77	Second-order Mø øller–Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene	Roberto Cammi, Benedetta Mennucci, Christian Pomelli, Chiara Cappelli and Stefano Corni, et al.
78-89	Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with singles and doubles (MR-CISD)	Silmar Andrade do Monte, Thomas Müller, Michal Dallos, Hans Lischka and Michael Diedenhofen, et al.
90-100	Achieving linear-scaling computational cost for the polarizable continuum model of solvation	Giovanni Scalmani, Vincenzo Barone, Konstantin N. Kudin, Christian S. Pomelli and Gustavo E. Scuseria, et al.
101-109	A molecular dynamics study on Rh ³⁺ hydration: development and application of a first principles hydrated ion–water interaction potential	José M. Martínez, Patrick J. Merkling, Rafael R. Pappalardo, Keith Refson and Enrique Sánchez Marcos
110-121	Theory and computation of electron transfer reorganization energies with continuum and molecular solvent models	I.V. Leontyev, M.V. Basilevsky and M.D. Newton
122-131	Molecular properties of molecules between electrodes	Thorsten Hansen and Kurt V. Mikkelsen
132-140	Solvent effects on g-tensors of semiquinone radical anions: polarizable continuum versus cluster models	I. Ciofini, R. Reviakine, A. Arbuznikov and M. Kaupp
141-153	Towards a modellisation of the solvation energy in multi-component solvents. The interesting case of a charged solute imbedded in a polymer-containing electrolyte solution	Antonio Raudino
154-161	Theoretical study of the S _N2 reaction of Cl ^-(H ₂O)+CH ₃Cl using our own N-layered integrated molecular orbital and molecular mechanics polarizable continuum model method (ONIOM, PCM)	Sung J. Mo, Thom Vreven, Benedetta Mennucci, Keiji Morokuma and Jacopo Tomasi
162-167	Solvent effects on ¹⁷O nuclear magnetic shielding: N-methylformamide in polar and apolar solutions	Maurizio Cossi and Orlando Crescenzi
168-175	Solvent effects on optically detected magnetic resonance in triplet spin labels	Boris Minaev, Oleksandr Loboda, Olav Vahtras, Kenneth Ruud and Hans Ågren
176-181	Solvation effects on cation–p interactions: a test study involving the quaternary ammonium ion	Carlo Adamo, Gaston Berthier and Roger Savinelli
182-187	A theoretical study of the H ₂SO ₄+H ₂O ? HSO ₄ ^-+H ₃O ⁺ reaction at the surface of aqueous aerosols	Roberto Bianco and James T. Hynes
188-195	Solvent effects on molecular reactivity descriptors: some test cases	Ilaria Ciofini, Sandrine Hazebroucq, Laurent Joubert and Carlo Adamo
196-203	An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution	I. Fdez. Galván, F.J. Olivares del Valle, M.E. Martín and M.A. Aguilar
204-209	Theoretical investigation into the influence of conformational equilibria on the water-exchange process in magnetic resonance imaging contrast agents	Ugo Cosentino, Demetrio Pitea, Giorgio Moro, Vincenzo Barone and Alessandra Villa, et al.
210-216	Density functional computations of the energetic and spectroscopic parameters of quercetin and its radicals in the gas phase and in solvent	Monica Leopoldini, Tiziana Marino, Nino Russo and Marirosa Toscano
217-222	Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis	Sílvia Simon, Mariona Sodupe and Joan Bertran
223-230	Tautomeric conjugate acids of 2-aminopyrroles: effect of substituents, solvation and cosolute	Xavier Fradera, Michael De Rosa, Modesto Orozco and F. Javier Luque
231-236	A study of amino-protecting groups using the polarizable continuum model (PCM)	Clarissa O. da Silva, André Gustavo H. Barbosa, Emerson T. da Silva, Edson Luiz L. da Silva and Marco Antonio C. Nascimento
237-245	Computation of protein p K’s values by an integrated density functional theory/Polarizable Continuum Model approach	Vincenzo Barone, Roberto Improta and Nadia Rega
246-254	Quasi-periodic ab initio models in material science: the case of oxygen-deficient centers in optical fibers	C. Pisani, M. Busso, F. Lopez-Gejo, S. Casassa and L. Maschio
255-263	Tailoring approach for exploring electron densities and electrostatic potentials of molecular crystals	K. Babu, V. Ganesh, Shridhar R. Gadre and Nour E. Ghermani
264-269	Surface-enhanced Raman spectra of pyridine and pyrazolide on silver colloids: chemical and electromagnetic effects	Maurizio Muniz-Miranda, Gianni Cardini and Vincenzo Schettino
270-279	QM/MM connection atoms for the multistate treatment of organic and biological molecules	A. Toniolo, C. Ciminelli, G. Granucci, T. Laino and M. Persico
280-286	Generalized hybrid orbital for the treatment of boundary atoms in combined quantum mechanical and molecular mechanical calculations using the semiempirical parameterized model 3 method	Mireia Garcia-Viloca and Jiali Gao
287-302	Theoretical investigation on the oxazaborolidine-ketone interaction in small model systems	Giuliano Alagona, Caterina Ghio and Simone Tomasi
303-310	A possible role of histidine residues in long-range electron transfer in proteins	Mariangela Di Donato and Andrea Peluso
311-327	Structural and dynamic variations in DNA hexamers containing T-T and F-F single and tandem internal mispairs	Edward C. Sherer and Christopher J. Cramer
328-334	Electrostatic interactions in peptides. Polarisation effects due to an a-helix	Xavier Assfeld, Nicolas Ferré and Jean-Louis Rivail
335-344	Small basis sets for calculations of barrier heights, energies of reaction, electron affinities, geometries, and dipole moments	Benjamin J. Lynch and Donald G. Truhlar
345-351	Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers	Björn O. Roos, Valera Veryazov and Per-Olof Widmark
352-357	An application of second-order n-electron valence state perturbation theory to the calculation of excited states	Celestino Angeli, Stefano Borini and Renzo Cimiraglia
358-362	Interaction of the uracil dipole-bound electron with closed-shell systems (Ar and N ₂)	Abraham F. Jalbout, Kostyantyn Y. Pichugin and Ludwik Adamowicz
363-372	A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization	Laura Gagliardi, Giorgio Orlandi, Fernando Bernardi, Alessandro Cembran and Marco Garavelli
373-380	How electrons guard the space: shape optimization with probability distribution criteria	Eric Cancès, Renaud Keriven, François Lodier and Andreas Savin
381-389	The nature of the chemical bond revisited. An energy partitioning analysis of diatomic molecules E ₂ (E=N–Bi, F–I), CO and BF	Catharine Esterhuysen and Gernot Frenking
390-394	Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether	Oliver Quinet and Benoît Champagne
395-399	Atomic and molecular energies as functionals of the electrostatic potential	P. Politzer
400-406	Hyperspherical harmonics for polyatomic systems: basis set for collective motions	V. Aquilanti, A. Lombardi and R. G. Littlejohn
407-413	Thermodynamic properties of small rare gas clusters by path integral Monte Carlo simulations: a preliminary study	C. Parletta, C. Guidotti and G.P. Arrighini
414-421	Can STO basis sets do a good job in evaluating molecular electromagnetic properties? I. First hyperpolarizability of H ₂O, CH ₄, and NH ₃ according to the TDHF theory	Ugo T. Lamanna, Carla Guidotti, Nicola Durante and Giovanni P. Arrighini

Volume 112, Number 1 / April 2004

1-6	Accurate energies calculated by empirical corrections to the local spin density approximation	René Fournier and Luba Boroukhovskaia
7-15	Structural optimization of atomic clusters by tabu search in descriptor space	Joey Cheng and René Fournier
16-26	A systematic theoretical investigation of the lowest valence- and Rydberg-excited singlet states of trans-butadiene. The character of the 1 ¹B _u (V) state revisited	Michal Dallos and Hans Lischka
27-32	Theoretical studies on the molecular electron densities and electrostatic potentials in azacubanes	Ujwala N. Patil, Nilesh R. Dhumal and Shridhar P. Gejji
33-39	The well-tempered model core potentials for the main-group elements Li–Rn	Jonathan Y. Mane and Mariusz Klobukowski
40-51	An approach to reaction path branching using valley–ridge inflection points of potential-energy surfaces	Wolfgang Quapp, Michael Hirsch and Dietmar Heidrich
52-57	The accuracy of hyperfine integrals in relativistic NMR computations based on the zeroth-order regular approximation	Jochen Autschbach

Volume 112, Number 2 / May 2004

59-67	Own N-layered integrated molecular orbital and molecular mechanics study of the reaction of OH ^- with polychlorinated hydrocarbons CH _(4-n)Cl _n (n=2–4)	Suyong Re and Keiji Morokuma
68-74	Explicit definition of the reaction coordinate for the Jackels–Gu–Truhlar projection technique to compute harmonic vibrational frequencies along the intrinsic reaction path	Gregory A. Natanson
75-83	Generalized reaction-path Hamiltonian dynamics	Javoer González, Xavier Giménez and Josep Maria Bofill
84-94	Correlation potentials for a multiconfigurational-based density functional theory with exact exchange	Sergey Gusarov, Per-Åke Malmqvist, Roland Lindh and Björn O. Roos
95-105	Ab initio study of the oxidation of CH₃SH to CH₃SSCH₃	Rois Benassi
106-112	Performance of density functionals for calculation of reductive ring-opening reaction energies of Li ⁺-EC and Li ⁺-VC	Young-Kyu Han and Ssang Uck Lee

Volume 112, Number 3 / July 2004

113-123	Reduced-size representations of high-quality atomic densities. The hybrid Gaussian–exponential case	E. Francisco, L. Pueyo and A. Martín Pendás
124-134	The expansion of hydrogen states in Gaussian orbitals	Vebjørn Bakken and Trygve Helgaker
135-140	Can STO basis sets do a good job in evaluating molecular electromagnetic properties? II: Second hyperpolarizability of H ₂O, CH ₄ and NH ₃ according to the TDHF theory	U. T. Lamanna, C. Guidotti, N. Durante, G. P. Arrighini and S. Bruzzone
141-144	Method for evaluation of density functional integrals in molecular calculations	Qiuping Bian and James D. Talman
145-157	The influence of simulation conditions in molecular dynamics investigations of model ß-sheet peptides	Luca Monticelli and Giorgio Colombo
158-162	A scheme for the economical use of numerical basis sets in calculations with SIESTA	R. Q. Zhang, Q. Z. Zhang and M. W. Zhao
163-178	Development and optimisation of a novel genetic algorithm for studying model protein folding	Graham A. Cox, Thomas V. Mortimer-Jones, Robert P. Taylor and Roy L. Johnston

Volume 112, Number 4 / September 2004

179-183	Jean-Louis Rivail Honorary Issue	M.F. Ruiz-López
184-203	Thirty years of continuum solvation chemistry: a review, and prospects for the near future	J. Tomasi
204-216	An improved semiempirical method for hydrated systems	W. Harb, M. I. Bernal-Uruchurtu and M. F. Ruiz-López
217-227	Computation of equilibrium oxidation and reduction potentials for reversible and dissociative electron-transfer reactions in solution	P. Winget, C. J. Cramer and D. G. Truhlar
228-239	Solvent effects on the asymmetric Diels–Alder reaction between cyclopentadiene and (-)-menthyl acrylate revisited with the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field method	Y. Moreau, P.-F. Loos and X. Assfeld
240-246	The costly process of creating a cavity in n-octanol	S. Höfinger and F. Zerbetto
247-253	Determination of extremely localized molecular orbitals in the framework of density functional theory	E. Burresi and M. Sironi
254-262	A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital–valence bond method	A. Genoni and M. Sironi
263-269	Rotational cooling of Li ₂ ( ¹ S _g ⁺ ) molecules by ultracold collisions with a helium gas buffer	E. Bodo, F. A. Gianturco, F. Sebastianelli, E. Yurtsever and M. Yurtsever
270-276	A density functional theory study of N ₂O formation from the reaction of NO with pyridine and with acridine	R. López and T.L. Sordo
277-281	Assignment of the first photoelectron band of the CH ₃CHCl radical using ab initio quantum mechanical calculations	M. H. N. Zamanpour and F. Hadidsaz
282-289	Homolytic dissociation in hydrogen-bonding liquids: energetics of the phenol O–H bond in methanol and the water O–H bond in water	S. G. Estácio, P. Cabral do Couto, R. C. Guedes, B. J. Costa Cabral and J. A. Martinho Simões
290-297	Acid-catalysed oxidative ring-opening of epoxide by DMSO. Theoretical investigation of the effect of acid catalysts and substituents	S. Antoniotti, S. Antonczak and J. Golebiowski
298-304	The importance of nonconventional structures in the binding of Ni ⁺ to ethynylsilanes and ethynylgermanes	I. Corral, O. Mó and M. Yáñez
305-312	Theoretical study of the semihydrogenation of alkynes catalyzed by Pd(0) complexes: Is a zwitterionic pathway possible?	A. Dedieu, S. Humbel, C. Elsevier and C. Grauffel
313-317	Application of semiempirical quantum chemical methods as a scoring function in docking	V. Vasilyev and A. Bliznyuk
318-326	Effects of protonation on proton-transfer processes in guanine–cytosine Watson–Crick base pairs	M. Noguera, M. Sodupe and J. Bertrán
327-334	Electrostatic effects in enzyme catalysis: a quantum mechanics/molecular mechanics study of the nucleophilic substitution reaction in haloalkane dehalogenase	A. Soriano, E. Silla, I. Tuñón, S. Martí and V. Moliner, et al.
335-341	Complete-active-space self-consistent-field/Amber parameterization of the Lys296–retinal–Glu113 rhodopsin chromophore-counterion system	Nicolas Ferré, Alessandro Cembran, Marco Garavelli and Massimo Olivucci
342-348	Ab initio conformational maps in the gas phase and aqueous solution for a prototype of the glycosidic linkage	C. da Silva and M. Nascimento

Volume 112, Numbers 5-6 / December 2004

349-393	Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states	P. Piecuch, K. Kowalski, I. S. O. Pimienta, P.-D. Fan and M. Lodriguito, et al.
394-402	Analytical Hartree–Fock gradients with respect to the cell parameter for systems periodic in three dimensions	K. Doll, R. Dovesi and R. Orlando
403-409	Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5 d elements Hf–Hg	Kenneth G. Dyall
410-418	Improving numerical integration through basis set expansion	Dew A. McCormack, Evert Jan Baerends, Erik van Lenthe and Nicholas C. Handy
419-430	Multicenter bonding and the structure of electron-rich molecules. Model of three-center four-electron bonding reconsidered	Robert Ponec, Gleb Yuzhakov and David L. Cooper
431-434	Approximate formulas for the characteristics of interelectronic angle densities	Toshikatsu Koga
435-441	Subshell-pair interelectronic angles of atoms in momentum space	Hisashi Matsuyama and Toshikatsu Koga
442-452	A parallelized integral-direct second-order Møller–Plesset perturbation theory method with a fragment molecular orbital scheme	Yuji Mochizuki, Tatsuya Nakano, Shigeru Koikegami, Souichirou Tanimori and Yukinobu Abe, et al.
453-459	Electron localizability indicator for correlated wavefunctions. I. Parallel-spin pairs	Miroslav Kohout, Katarzyna Pernal, Frank Richard Wagner and Yuri Grin

Volume 113, Number 1 / February 2005

1-14	Theory and range of modern semiempirical molecular orbital methods	Thomas Bredow and Karl Jug
15-27	Ab initio calculations of vibronic activity in phosphorescence microwave double resonance spectra of p-dichlorobenzene	Òscar Rubio-Pons, Boris Minaev, Oleksandr Loboda and Hans Ågren
28-34	Structure and torsional flexibility of the linkage between guanine and fluorene residues in the deoxyguanosine–aminofluorene and deoxyguanosine–acetylaminofluorene carcinogenic adducts	Jan Florián and James Borden
35-41	Polyparametric modification equation for estimating thermodynamic properties of energetic nitro compounds	Min-Hsien Liu, Cheng Chen, Yaw-Shun Hong and Chuan-Wen Liu
42-57	Redox potential of iron–sulfur clusters as a model of the Desulfovibrio vulgaris center	M. Czerwiński and M. Matusiewicz
58-62	Newton leaves on potential energy surfaces	Michael Hirsch and Wolfgang Quapp
63-68	Structural and electronic trends in ortho-metalated dirhodium(II) complexes	Pipsa Hirva, Pascual Lahuerta and Julia Pérez-Prieto

Volume 113, Number 2 / March 2005

69-72	Gaussian basis sets for CO₂ molecule generated with the molecular improved generator coordinate Hartree–Fock method	M. T. Barreto, E. P. Muniz, F. E. Jorge and A. G. Cunha
73-79	Graphs to chemical structures 1. Sphericity indices of cycles for stereochemical extension of Pólya’s theorem	Shinsaku Fujita
80-86	Graphs to chemical structures 2. Extended sphericity indices of cycles for stereochemical extension of Pólya’s coronas	Shinsaku Fujita
87-94	Accurate ab intio determination of binding energies for rare-gas dimers by basis set extrapolation	Jae Shin Lee
95-106	Symmetry or asymmetry in cheletropic additions forming cyclopropanes	Shinichi Yamabe, Noriko Tsuchida, Tsutomu Minato and Takahisa Machiguchi
107-131	Density-functional theory and hybrid density-functional theory continuum solvation models for aqueous and organic solvents: universal SM5.43 and SM5.43R solvation models for any fraction of Hartree-Fock exchange	Jason D. Thompson, Christopher J. Cramer and Donald G. Truhlar
132	Rotational cooling of Li₂(¹Σ⁺_g) molecules by ultracold collisions with an He gas buffer	E. Bodo, F. A. Gianturco, F. Sebastianelli, E. Yurtsever and M. Yurtsever

Volume 113, Number 3 / April 2005

133-151	Accurate partial atomic charges for high-energy molecules using class IV charge models with the MIDI! basis set	C. P. Kelly, C. J. Cramer and D. G. Truhlar
152-160	Towards a complete basis set limit of Hartree–Fock method: correlation-consistent versus polarized-consistent basis sets	Shant Shahbazian and Mansour Zahedi
161-166	Hydrogen bonding motif in 2-hydroxy-1,4-naphthoquinone	N. R. Dhumal, A. V. Todkary, S. Y. Rane and S. P. Gejji
167-177	Molecular electrostatic potentials and electron densities in azatriprismanes and nitroazatriprismanes	S. P. Gejji and K. A. Joshi
178-182	Monte Carlo simulation of polarizable systems: Early rejection scheme for improving the performance of adiabatic nuclear and electronic sampling Monte Carlo simulations	Milton Medeiros
183-186	Average electron momenta in many-electron atoms	T. Koga
187-190	On the accuracy of numerical Hartree–Fock energies	Frank Jensen
191-196	Self-interaction correction and isotropic hyperfine parameter of light atoms	Diana Guenzburger, D.E. Ellis and Joice Terra

Volume 113, Number 4 / May 2005

197-204	New designs for inhibitors of the NF-κB: DNA binding	Pedro A. Fernandes, Elsa S. Henriques, Vineet Pande, Maria. J. Ramos and Ana R. R. Maia, et al.
205-211	Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts	Robert Ponec, Patrick Bultinck, Sofie Van Damme, Ramon Carbó-Dorca and Dean J. Tantillo
212-224	Valence basis sets for lanthanide 4f-in-core pseudopotentials adapted for crystal orbital ab initio calculations	J. Yang and M. Dolg
225-232	Interpolated potential energy surface for abstraction and exchange reactions of NH₃ + H and deuterated analogues	Gloria E. Moyano and Michael A. Collins
233-237	Basis set effects on relative energies and HOMO–LUMO energy gaps of fullerene C₃₆	Kyoung Hoon Kim, Young-Kyu Han and Jaehoon Jung
238-247	Reduced–size polarized basis sets for calculations of molecular electric properties. III. Second–row atoms	Zuzana Benkova, Andrzej J. Sadlej, Roma E. Oakes and Steven E. J. Bell

Volume 113, Number 5 / June 2005

249-256	Computational study of hydrogen-bonded complexes between the most stable tautomers of L-leucine and bases of RNA	Yaying Zhao and Lixin Zhou
257-266	Variation of electrophilicity during molecular vibrations and internal rotations	R. Parthasarathi, M. Elango, V. Subramanian and P. K. Chattaraj
267-273	Estimating the Hartree—Fock limit from finite basis set calculations	Frank Jensen
274-280	The effects of solvation in the theoretical spectra of cationic dyes	P. Homem-de-Mello, B. Mennucci, J. Tomasi and A. B. F. da Silva
281-286	Properties of modified cyclo-olefin copolymers predicted by ab initio and molecular simulation techniques	J. Katajisto, M. Linnolahti and T. A. Pakkanen
287-293	Electron localizability indicator for correlated wavefunctions. II Antiparallel-spin pairs	M. Kohout, K. Pernal, F. R. Wagner and Yu. Grin
294	The nature of the chemical bond revisited. An energy partitioning analysis of diatomic molecules E₂ (E = N–Bi, F–I), CO and BF	Catharine Esterhuysen and Gernot Frenking

Volume 114, Numbers 1-3 / September 2005

1	The 65th birthday of Karl Jug	A.M. Köster and T. Bredow
2-3	Karl Jug's 65th birthday	Thomas Bredow and Joachim Heidberg
4-18	Reduced communication channels of molecular fragments and their entropy/information bond indices	Roman F. Nalewajski
19-28	Wannier-type atomic orbitals for periodic systems	R. A. Evarestov, D.E. Usvyat and V. P. Smirnov
29-37	A DFT study on the hydrated V₂O₅-TiO₂-anatase catalyst: stability of monomeric species	Mònica Calatayud, Basma Mguig and Christian Minot
38-45	About the Mulliken electronegativity in DFT	Mihai V. Putz, Nino Russo and Emilia Sicilia
46-51	Stochastic resonance in circadian rhythms	K. Sriram and M.S. Gopinathan
52-59	NO adsorption on the stoichiometric and reduced SnO₂(110) surface	Thomas Bredow and Gianfranco Pacchioni
60-67	Ab initio DFT studies of oxygen K edge NEXAFS spectra for the V₂O₃(0001) surface	C. Kolczewski and K. Hermann
68-75	DFT ×TB − a unified quantum-mechanical hybrid method	Hélio A. Duarte, Thomas Heine and Gotthard Seifert
76-83	Analysis of spin states, spin barriers, and trans-effects involved in the coordination and stabilization of dinitrogen by biomimetic iron complexes	Gerrit Moritz, Markus Reiher and Bernd Artur Hess
84-89	Generic implementation of semi-analytical CI gradients for NDDO-type methods	S. Patchkovskii, A. Koslowski and W. Thiel
90-96	Spectroscopic identification of adsorption properties of Zn²⁺ ions at cationic positions of high-silica zeolites with distant placing of aluminium ions	G.M. Zhidomirov, A.A. Shubin, V.B. Kazansky and R.A. van Santen
97-109	Transition metal complexes with open d-shell in semiempirical context. Application to analysis of Mössbauer data on spin–active iron(II) compounds	M.B. Darkhovskii, A.V. Soudackov and A.L. Tchougréeff
110-114	Entanglement and phase	Thomas Krüger
115-123	Dissociation, solvation, and dynamics of HBr in small water clusters	A. Goursot, G. Fischer, C. C. Lovallo and D. R. Salahub
124-128	Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis	K.D. Sen and F. Javier Luque
129-136	Adsorption of water on sodium chloride surfaces: electrostatics – guided ab initio studies	Amitava Pramanik, Rashmi P. Kalagi, Vishal J. Barge and Shridhar R. Gadre
137-144	First principle σ-π energy separation	G. Geudtner, Z. Gómez-Sandoval, F. Janetzko and P. Calaminici
145-152	Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals	M. Krack
153-158	Peculiarities of electric field alignment of nonlinear optical chromophores incorporated into thin film polymer matrix	M. Makowska-Janusik, H. Reis, M. G. Papadopoulos and I.G. Economou
159-168	Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets	A.H.C. Horn, Jr-H. Lin and T. Clark
169-181	Some answers to frequently asked questions about the distortive tendencies of π-electronic system	P.C. Hiberty and S. Shaik
182-188	Stationary points on the energy hypersurface of the reaction O₃ + H^•→ [^•O₃H]* ⇆ O₂ + ^•OH and thermodynamic functions of ^•O₃H at G3MP2B3, CCSD(T)-CBS (W1U) and MR-ACPF-CBS levels of theory	W. M. F. Fabian, J. Kalcher and R. Janoschek
189-199	An ab initio and density functional study of microsolvation of carbon dioxide in water clusters and formation of carbonic acid	N.R. Jena and P.C. Mishra
200-207	Ab initio SCRF study of solvent effect on the nonlinear polarizabilities of different intramolecular charge-transfer molecules	P.K. Nandi, K. Mandal and T. Kar
208-212	Chemical bonding in solids. On the generalization of the concept of bond order and valence for infinite periodical structures	R. Ponec
213-221	Density functional theory analysis of some triple-decker sandwich complexes of iron containing cyclo-P₅ and cyclo-As₅ ligands	E. J. Padma Malar
222-228	On the origin of Baeyer strain in molecules – an ab initio and DFT analysis	D. Barić and Z. B. Maksić
229-234	How π-electron delocalisation reflects replacement of H⁺ with Li⁺ in variously substituted malonaldehydes	T.M. Krygowski and J.E. Zachara
235-241	Theoretical ab initio study of the intrinsic band gap in semiconductor oxides based on modified titanium dioxides	Nurbosyn U. Zhanpeisov and Masakazu Anpo
242-252	MSINDO study of water adsorption on NiO surfaces	D. J. Simpson, T. Bredow and A. R. Gerson

Volume 114, Numbers 4-5 / October 2005

253-254	Hermann Stoll	Michael Dolg and Peter Botschwina
255-258	Method of increments for excitations in correlated electron systems	Peter Fulde
259-264	On the application of the incremental scheme to ionic solids: test of different embeddings	Elena Voloshina and Beate Paulus
265-275	Implicit infinite lattice summations for real space ab initio correlation methods	M. Albrecht
276-282	Nonorthogonal ultralocalized functions and fitted Wannier functions for local electron correlation methods for solids	Denis Usvyat and Martin Schütz
283-296	Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements	Kirk A Peterson and Cristina Puzzarini
297-304	Improved relativistic energy-consistent pseudopotentials for 3d-transition metals	Michael Dolg
305-308	A short-range correlation energy density functional with multi-determinantal reference	J. Toulouse, P. Gori-Giorgi and A. Savin
309-317	Ab initio study of the O₂ binding in dicopper complexes	Michal F. Rode and Hans-Joachim Werner
318-326	Understanding solvent effects on hyperfine coupling constants of cyclohexadienyl radicals	Michal Straka, Martin Kaupp and Emil Roduner
327-332	Multi-level vibrational SCF calculations and FTIR measurements on furazan	Klaus Pflüger, Monika Paulus, Stefan Jagiella, Tobias Burkert and Guntram Rauhut
333-340	Vibrational spectrum of BiH₃: Six-dimensional variational calculations on high-level ab initio potential energy surfaces	Sergei N. Yurchenko, Jürgen Breidung and Walter Thiel
341-349	Theoretical study of the C₃S molecule	A. Zaidi, S. Lahmar, Z. Ben Lakhdar, P. Rosmus and M. Hochlaf
350-356	On the equilibrium structures and the IR active bending vibrations of linear C₁₃ and C₁₅: results of large-scale coupled cluster calculations	Peter Botschwina
357-379	A new proposal for the reason of magic numbers in alkali cation microhydration clusters	Franziska Schulz and Bernd Hartke
380-386	Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms	Volker Koch and Dirk Andrae

Volume 115, Number 1 / January 2006

1-17	Study of thermodynamic parameters in amphiphilic systems by lattice Monte Carlo: effect of tails and heads	H. Gharibi, R. Behjatmanesh-Ardakani, S. M. Hashemianzadeh, S. M. Mousavi-Khoshdel and S. Javadian, et al.
18-26	The basis set superposition error in multilevel methods: a test on the H₂O and HF dimer	Kyung Hyun Kim and Yongho Kim
27-31	Cu, Zn Superoxide dismutase: distorted active site binds substrate without significant energetic cost	R.J.F. Branco, P.A. Fernandes and M.J. Ramos
32-36	Ab initio studies of small Al_mFe_n clusters	Y. Ouyang, H. Chen and X. Zhong
37-53	Graphs to chemical structures 3. General theorems with the use of different sets of sphericity indices for combinatorial enumeration of nonrigid stereoisomers	Shinsaku Fujita
54-58	Binding energies of hydrogen-bonded clusters from extrapolation-oriented basis sets	Ryong Hwang, Young Choon Park and Jae Shin Lee
59-64	Inner and outer radial density functions in many-electron atoms	Toshikatsu Koga and Hisashi Matsuyama
65-71	Ionization thresholds and positions of avoided crossing of potassium Stark Rydberg states: a Stark-adapted quantum defect orbital treatment	J.M. Menéndez, I. Martín and A.M. Velasco
72	Richard L. Liboff: Primer for Point and Space Groups Springer, 2004. 220 pp (ISBN 0-387-40248-9) US $59.95	Christopher Stromberg
73	First principle α-π energy separation	G. Geudtner, Z. Gómez-Sandoval, F. Janetzko and P. Calaminic
74	Discrete contributions to static dipole polarizabilities of excited bound states of non-relativistic hydrogen-like atoms	Volker Koch and Dirk Andrae

Volume 115, Numbers 2-3 / March 2006

75-76	Theoretical chemistry of metal and single ions in solutions	Enrique Sánchez Marcos
77-85	Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes	Bernd M. Rode, Thomas S. Hofer, Bernhard R. Randolf, Christian F. Schwenk and Demetrios Xenides, et al.
86-99	Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium	Vassiliki-Alexandra Glezakou, Yongsheng Chen, John L. Fulton, Gregory K. Schenter and Liem X. Dang
100-112	The Arrangement of First- and Second-shell Water Molecules Around Metal Ions: Effects of Charge and Size	Charles W. Bock, George D. Markham, Amy K. Katz and Jenny P. Glusker
113-126	Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru²⁺/Ru³⁺ redox reaction	J. Blumberger and M. Sprik
127-135	Study of interactions of various ionic species with solvents toward the design of receptors	N. Jiten Singh, Adriana C. Olleta, Anupriya Kumar, Mina Park and Hai-Bo Yi, et al.
136-144	A molecular dynamics investigation of the titration of a trivalent aqueous ion	James R. Rustad and William H. Casey
145-160	Actinide Chemistry in Solution, Quantum Chemical Methods and Models	Valerie Vallet, Peter Macak, Ulf Wahlgren and Ingmar Grenthe
161-169	Ion solvation in aqueous supercritical electrolyte solutions at finite concentrations: a computer simulation study	E. Guàrdia, J. Martí and J. A. Padró
170-176	First and Second Hydration Shell of Ni²⁺ Studied by Molecular Dynamics Simulations	Andrei V. Egorov, Andrei V. Komolkin, Alexander P. Lyubartsev and Aatto Laaksonen
177-189	A Theoretical Study of the Hydration of Li⁺ by Monte Carlo Simulations with Refined Ab Initio Based Model Potentials	María Luisa San-Román, Mauricio Carrillo-Tripp, Humberto Saint-Martin, Jorge Hernández-Cobos and Iván Ortega-Blake
190-195	Hyperfine interactions in aqueous solution of Cr³⁺: an ab initio molecular dynamics study	Oleg V. Yazyev and Lothar Helm
196-203	Hydration Structure and Dynamic Properties of the Square Planar Pt(II) Aquaion Compared to the Pd(II) Case	Francisco Torrico, Rafael R. Pappalardo, Enrique Sánchez Marcos and José M. Martínez

Volume 115, Number 4 / April 2006

205-211	Direct Ab Initio Dynamics Study for the Hydrogen Abstraction Reaction: CH
212-220	A spin-coupled study of the Claisen rearrangement of allyl vinyl ether	J. Grant. Hill, Peter B. Karadakov and David L. Cooper
221-226	Parallelization of three-center electron repulsion integrals	Patrizia Calaminici, Victor D. Domínguez-Soria, Gerald Geudtner, Elizabeth Hernández-Marín and Andreas M. Köster
227-245	Ab initio calculation of molecular chiroptical properties	T. Daniel. Crawford
246-252	Ab initio interaction and spectral properties of CO⁺–He	Mary C. Salazar, Indira Lugo, Antonio J. Hernández and Carlos Manzanares I
253-256	Density bifunctional theory using the mass density and the charge density	Paul W. Ayers
257-265	Comparison between the frozen core and finite differences approximations for the generalized spin-dependent global and local reactivity descriptors in small molecules	Jorge Garza, Rubicelia Vargas, Andrés Cedillo, Marcelo Galván and Pratim Kumar Chattaraj
266-273	Simple analysis of atomic reactivity: Thomas–Fermi theory with nonergodicity and gradient correction	William Eek and Sture Nordholm
274-275	A comment on “Accurate ab initio determination of binding energies for rare-gas dimers by basis set extrapolation”	Tanja van Mourik
276-280	An attempt to decompose the force constants for some diatomic molecules by the derivatives of the electronic kinetic energy	Ken Sakata
281-286	Multireference configuration interaction calculations for complexes of positronium and B, C, N, and O atoms	Shiro L. Saito
287-290	Subshell-pair correlation coefficients of atoms in momentum space	Hisashi Matsuyama, Toshikatsu Koga and Yoshihisa Kawata
291-297	Ab initio study of structures and energies of Al₂H₄ and Al₂H
298-307	Rapid Estimation of Basis Set Error and Correlation Energy Based on Mulliken Charges and Mulliken Matrix with the Small 6-31g* Basis Set	Sandor Kristyan
308-321	Theoretical investigations on structure, electrostatics potentials and vibrational frequencies of Li⁺ - CH₃- O- (CH₂- CH₂- O)_n- CH₃ (
322-329	Gegenbauer polynomials in a theoretical study of the vibrational structure of the Ca⁺–H₂ system	M. Krośnicki and J. Czub
330-333	Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]	Amir Karton and Jan M. L. Martin
334-342	The Colle–Salvetti Wavefunction Revisited: a Comparison Between Three Approaches for Obtaining the Correlation Energy	Federico Moscardó, Emilio San-Fabián and Luis Pastor-Abia

Volume 115, Number 5 / May 2006

343-347	Assignment of the First Photoelectron Band of CH₃CHBr(X²A) Using Ab-initio and Density Functional Theory (DFT) Computational Calculations	M. H. N. Zamanpour and G. Ebrahimzadeh
348-353	On the nature of oxoiron (IV) intermediate in dioxygen activation by non-heme enzymes	Alexander V. Nemukhin, Igor A. Topol, Raul E. Cachau and Stanley K. Burt
354-360	Analytical Hartree–Fock gradients with respect to the cell parameter: systems periodic in one and two dimensions	K. Doll, R. Dovesi and R. Orlando
361-369	Structural and Electronic Characterization of Antioxidants from Marine Organisms	Marcella Belcastro, Tiziana Marino, Nino Russo and Marirosa Toscano
370-378	Information Theory, the Shape Function, and the Hirshfeld Atom	Paul W. Ayers
379-384	Theoretical Study of Sticking Processes on Molecular Models of Silica Surfaces	G. Berthier, R. Savinelli, C. Adamo and I. Ciofini
385-390	Gradients of the Exchange-repulsion Energy in the General Effective Fragment Potential Method	Hui Li and Mark S. Gordon
391-397	Direct calculation of Henry’s law constants from Gibbs ensemble Monte Carlo simulations: nitrogen, oxygen, carbon dioxide and methane in ethanol	Ling Zhang and J. Ilja. Siepmann
398-409	Systematic Sequences of Geometric Relativistic Basis Sets. I:s- and p-Block Elements up to Xe	André Severo Pereira Gomes, Rogério Custodio and Lucas Visscher
410-426	Structure and Stability of Isomers of the Promising Interstellar Molecule PC₃O	Yang Liu, Xu-Ri Huang, Guang-Tao Yu, Hui-Ling Liu and Chia-Chung Sun
427-433	Conformational Analysis of 2,2′-bifuran: Correlated High-level Ab initio and DFT Results	J. C. Sancho-García and A. Karpfen
434-440	CO₂ Activation by Zr⁺ and ZrO⁺ in Gas Phase	F. Rondinelli, N. Russo and M. Toscano
441-447	Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements	Kenneth G. Dyall
448-459	The Silicon Carbonyls Revisited: On the Existence of a Planar Si(CO)₄	P. Belanzoni, G. Giorgi, G. F. Cerofolini and A. Sgamellotti

Volume 116, Numbers 1-3 / August 2006

1	New Perspectives in Theoretical Chemistry	Christopher J. Cramer and Donald G. Truhlar
2-17	Symbolic Algebra in Quantum Chemistry	So Hirata
18-30	Quantum effects in ab-initio calculations of rate constants for chemical reactions occuring in the condensed phase	Jeremy Schofield
31-42	Time dependent solvation: a new frontier for quantum mechanical continuum models	Benedetta Mennucci
43-50	Pseudobond ab initio QM/MM approach and its applications to enzyme reactions	Yingkai Zhang
51-59	Theoretical and computational studies of vectorial processes in biomolecular systems	Q. Cui
60-74	Novel perspectives in quantum dynamics	Fabien Gatti
75-86	Protein Folding Simulations: Combining Coarse-grained Models and All-atom Molecular Dynamics	Giorgio Colombo and Cristian Micheletti
87-105	Computational Organic Photochemistry: Strategy, Achievements and Perspectives	Marco Garavelli
106-123	Coupled Cluster Theory with Emphasis on Selected New Developments	Ove Christiansen
124-136	Electron transfer in environmental systems: a frontier for theoretical chemistry	Kevin M. Rosso and Michel Dupuis
137-147	Carbohydrates and quantum chemistry: how useful is this combination?	Clarissa O. da Silva
148-159	A first principles approach to optimal control	Leticia González and Jürgen Full
160-168	Predicting RNA secondary structure by free energy minimization	David H. Mathews
169-182	Understanding the chemical physics of nucleation	Shawn M. Kathmann
183-193	Simulation of conformational transitions	Arjan van der Vaart
194-205	Extending the horizon: towards the efficient modeling of large biomolecular complexes in atomic detail	Michael Feig, Jana Chocholoušová and Seiichiro Tanizaki
206-218	Quantized Hamilton Dynamics	Oleg V. Prezhdo
219-231	Exploring the photophysical behaviour of supramolecular systems: problems and perspectives	Ilaria Ciofini
232-240	Quantum chemical modeling of enzyme active sites and reaction mechanisms	Fahmi Himo
241-252	Douglas–Kroll–Hess Theory: a relativistic electrons-only theory for chemistry	Markus Reiher
253-261	Valence Bond – Rebirth of the Phoenix or Relic from the Stone Age	Avital Shurki
262-273	The Thermodynamics of Folding of a β Hairpin Peptide Probed Through Replica Exchange Molecular Dynamics Simulations	Andrij Baumketner and Joan-Emma Shea
274-280	Molecular dynamics with quantum statistics: time correlation functions and weakly bound nano-clusters	Pierre-Nicholas Roy
281-296	Estimating the thermodynamics and kinetics of chlorinated hydrocarbon degradation	Eric J. Bylaska
297-306	Molecular Dynamics Simulation of Peptide Folding	Xavier Daura
307-315	Prediction of new inorganic molecules with quantum chemical methods	Laura Gagliardi
316-325	The SCC-DFTB method and its application to biological systems	M. Elstner
326-337	Ab initio dynamics with wave-packets and density matrices	Srinivasan S. Iyengar
338-346	Free Energy Calculations with Non-Equilibrium Methods: Applications of the Jarzynski Relationship	Hui Xiong, Alejandro Crespo, Marcelo Marti, Dario Estrin and Adrian E. Roitberg
347-354	Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics	Nadia Rega
355-372	Ab initio electronic structure theory as an aid to understanding excited state hydrogen transfer in moderate to large systems	Simon P. Webb
373-382	Detecting Reaction Pathways and Computing Reaction Rates in Condensed Phase	Styliani Consta

Volume 116, Numbers 4-5 / September 2006

383-389	About the scientific contribution of Jean-Paul Malrieu	B. Lévy, Ph. Millié, F. Spiegelman, J. Sanchez-Marin and N. Guihéry
390-397	A Topological Study of the Ferromagnetic “No-Pair Bonding” in Maximum-Spin Lithium clusters: ⁿ⁺¹Li_n (n=2–6)	M. E. Alikhani and S. Shaik
398-403	A Smplified Method for the Computation of Correlation Effects on the Band Structure of Semiconductors	U. Birkenheuer, P. Fulde and H. Stoll
404-419	Accurate DMBE Potential Energy Surface For the N(²D) + H₂(¹Σ
420-426	Forces on the Nuclei of a Molecule in Optical Fields	Paolo Lazzeretti
427-433	Multireference State-specific Coupled Cluster Approach with the CAS Reference: Inserting Be into H₂	Dmitry I. Lyakh, Vladimir V. Ivanov and Ludwik Adamowicz
434-439	A Simple Approximate Perturbation Approach to Quasi-degenerate Systems	Celestino Angeli, Renzo Cimiraglia and Jean-Paul Malrieu
440-449	Making More Extensive Use of the Coupled-cluster Wave Function: from the Standard Energy Expression to the Energy Expectation Value	Leszek Meissner, So Hirata and Rodney J. Bartlett
450-455	Ionisation Potential, Electron Affinity and Polar Bond: A First-order Correction Method for Interaction Energy	Gwang-Hi Jeung
456-461	Solvent Effects on the UV (n → π*) and NMR (¹⁷O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER
462-471	Two-body Reduced Density Matrix Reconstruction for Van der Waals Systems	B. Bories, S. Evangelisti, D. Maynau and T. Leininger
472-479	The nature of the Au^I ... Au^I Interactions between Cationic [AuL₂]⁺ Complexes in the Solid State	M. A. Carvajal, J. J. Novoa and S. Alvarez
480-485	Structure and Dynamics of Methyl-substituted Beryllocene: [Be(C₅Me₅)₂]	Javier Fernández Sanz and Antonio M. Márquez
486-496	Towards a Frequency Independent Incremental Ab Initio Scheme for the Self Energy	M. Albrecht
497-504	Theoretical Study of the Metal–Metal Interaction in Dipalladium(I) Complexes	Tahra Ayed, Nathalie Guihéry, Bahoueddine Tangour and Jean-Claude Barthelat
505-508	On the Bond Length Change upon 4
509-513	Electron Localization versus Delocalization and Ferromagnetic Coupling in Mixed Valence Polyoxometalates	Serguei A. Borshch and Ekaterina M. Zueva
514-523	Optical Properties of Noble Metal Clusters as a Function of the Size: Comparison between Experiments and a Semi-Quantal Theory	E. Cottancin, G. Celep, J. Lermé, M. Pellarin and J. R. Huntzinger, et al.
524-534	Effective Hamiltonian Approach for Strongly Correlated Systems	Sylvain Capponi
535-548	Accurate Determination of the Electronic Structure Parameters of the Spin Ladder Compounds SrCu₂O₃, Sr₂Cu₃O₅ and CaCu₂O₃	Esther Bordas, Coen de Graaf, Rosa Caballol and Carmen J. Calzado
549-558	Quantum Chemistry Close to the Fermi Level: Reducing Clusters to Few Active Hole and/or Electron Systems	Gérard Durand and Fernand Spiegelman
559-565	From Effective Hamiltonians to Fluctuation and Dissipation	Philippe Durand and Ivana Paidarová
566-575	Accurate Ab Initio Calculations for LiH and its Ions, LiH⁺ and LiH⁻	Florent Xavier Gadéa and Thierry Leininger
576-586	The Double Exchange Phenomenon Revisited: The [Re₂OCl₁₀]³⁻ Compound	Nathalie Guihéry
587-597	Spin Symmetry Requirements in Density Functional Theory: The Proper Way to Predict Magnetic Coupling Constants in Molecules and Solids	Francesc Illas, Ibério de P. R. Moreira, Josep Maria Bofill and Michael Filatov
598-607	Interplay between Theoretical Quantum Chemistry and Cold Atom Experiments	Michèle Leduc and Jacques Vigué
608-613	Application of Exact Analytic Total Energy Functional for Hooke’s Atom to He, Li⁺ and Be⁺⁺: An Examination of the Universality of the Energy Functional in DFT	Daniel Gómez, Eduardo V. Ludeña, Valentin Karasiev and Pedro Nieto
614-620	Similarities in the Intensities of Analogous Rydberg–Rydberg Transitions in the Molecular Series CF_x Cl_y(x=3, 2, 1; y=1, 2, 3)	I. Martín, E. Mayor and A. M. Velasco
621-636	Towards the Development and Applications of Manifestly Spin-free Multi-reference Coupled Electron-pair Approximation-like Methods: A State Specific Approach	Dola Pahari, Pradipta Ghosh, Debashis Mukherjee and Sudip Chattopadhyay
637-640	Is the CH₂OH + O₂ → CH₂ = O + HO₂ Reaction Barrierless? An Ab Initio Study on the Reaction Mechanism	Víctor M. Ramírez-Ramírez, Luis Serrano-Andrés and Ignacio Nebot-Gil
641-654	The Spectroscopy of Copper and Silver Monohalides: What Modern Quantum Chemistry Can and Cannot do	A. Ramírez-Solís
655-663	Dressed Second-order Epstein–Nesbet Perturbation Theory and Consequences of Orbital Delocalization for the BSSE Correction in Dimer Systems (in Honor of J.-P. Malrieu)	P. Reinhardt
664-669	A Self-consistent Reaction Field Model of Solvation Using Distributed Multipoles. II: Second Energy Derivatives and Application to Vibrational Spectra	Daniel Rinaldi, Alain Bouchy and Jean-Louis Rivail
670-682	Excited States of Conjugated Hydrocarbons Using the Molecular Mechanics - Valence Bond (MMVB) Method: Conical Intersections and Dynamics	Michael J. Bearpark, Martial Boggio-Pasqua, Michael A. Robb and François Ogliaro
683-690	An Extended Group Function Model for Intermolecular Interactions	I. Røeggen
691-699	Analysis of Main Factors Determining the Prediction of Stabilization Energies of Halide-water Clusters	Regla Ayala, José M. Martínez, Rafael R. Pappalardo and Enrique Sánchez Marcos
700-710	Size Consistent Properties from Size-consistent Self-consistent Configuration Interaction Coefficients	J. M. Junquera-Hernández and J. Sánchez-Marín
711-717	DFT Calculation of Deuterium Quadrupolar Tensor in Crystal Anthracene	Michele Pavanello, Benedetta Mennucci and Jacopo Tomasi
718-725	Theoretical Study of the Distortion from Regular Tetrahedral Structure of M(NH₂)₄ Complexes	Paul Fleurat-Lessard and François Volatron
726-733	Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods	Silvia Casassa, Claudio M. Zicovich-Wilson and Cesare Pisani

Volume 117, Number 1 / January 2007

1-5	Time-dependent density functional theory study on electronic and spectroscopic properties for Ph₂Bq and its complexes	Y. L. Teng, Y. H. Kan, Z. M. Su, Y. Liao and S. Y. Yang, et al.
7-27	Atoms-in-molecules from the Stockholder Partition of the Molecular Two-electron Distribution	Roman F. Nalewajski and Elżbieta Broniatowska
29-39	Charge Transport Properties of Molecular Junctions Built from Dithiol Polyenes	Alexander Schnurpfeil and Martin Albrecht
41-48	Quantum Monte Carlo Calculation of Correlation Effects on Bond Orders	Carsten Müller, Heinz-Jürgen Flad, Miroslav Kohout and Joachim Reinhold
49-56	Predicting Potential Stable Isomers on the Singlet Surface of the [H,P,C,S] System by the MP2 and QCISD(T) Methods	Hai-Tao Yu
57-68	CHIH-DFT Determination of the Molecular Structure and Infrared and Ultraviolet Spectra of Azathiophenes	Daniel Glossman-Mitnik
69-72	Acceleration of Correlation-corrected Vibrational Self-consistent Field Calculation Times for Large Polyatomic Molecules	Liat Pele, Brina Brauer and R. Benny Gerber
73-84	An efficient parallelization scheme for molecular dynamics simulations with many-body, flexible, polarizable empirical potentials: application to water	George S. Fanourgakis, Vinod Tipparaju, Jarek Nieplocha and Sotiris S. Xantheas
85-97	Structural Dynamics of Some Large-Ring Cyclodextrins. A Molecular Dynamics Study: An Analysis of Force Field Performance	Itziar Maestre, Ivan Beà, Petko M. Ivanov and Carlos Jaime
99-113	Unravelling Hot Spots: a comprehensive computational mutagenesis study	Irina S. Moreira, Pedro A. Fernandes and Maria J. Ramos
115-122	Electronic Structures of 5d Transition Metal Monoxides by Density Functional Theory	C. Yao, W. Guan, P. Song, Z. M. Su and J. D. Feng, et al.
123-126	Multipole analysis of electron repulsion energies in many-electron atoms	Toshikatsu Koga and Hisashi Matsuyama
127-135	Ionic liquid-alkane association in dilute solutions	Alain Berthod, John J. Kozak, Jared L. Anderson, Jie Ding and Daniel W. Armstrong
137-144	Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms	Suehiro Iwata and Takeshi Nagata
145-152	Isomerization reactions of RSNO (R=H, C_nH_2n+1n≤ 4)	Chin-Hung Lai, Elise Y. Li and Pi-Tai Chou
153-161	An ab initio quantum chemical comparative study of possible additive rules and linear relations in parent and extended sulfur diimide families	Shant Shahbazian, Rohoullah Firouzi and Mansour Zahedi
163-165	Initial anticrossing between Stark manifold n and n+1 in Na	Yong Li
167-169	Computation of density of perfluoroalkyl methacrylates: a molecular modeling approach	B. Prathab, T. M. Aminabhavi, R. Parthasarathi and V. Subramanian
171-181	Effective tailor-made force field parameterization of the several Zn coordination environments in the puzzling FTase enzyme: opening the door to the full understanding of its elusive catalytic mechanism	Sérgio Filipe Sousa, Pedro Alexandrino Fernandes and Maria João Ramos

Volume 117, Number 2 / February 2007

183	Proceedings of the 10th Electronic Computational Chemistry Conference	Robert Q. Topper and Guangyu Sun
185-199	QM/MM: what have we learned, where are we, and where do we go from here?	Hai Lin and Donald G. Truhlar
201-205	Lewis acid sites in boralites	Ya. V. Tikhii, A. P. Moskalets and A. A. Kubasov
207-212	The Application of Composite Energy Methods to n-butyl Radical β-scission Reaction Kinetic Estimations	Xiaobo Zheng and Paul Blowers
213-222	Nonlinear transformation methods for accelerating the convergence of Coulomb integrals over exponential type functions	Hassan Safouhi and Ahmed Bouferguene
223-229	Metal Binding Induced Conformational Interconversions in Methyl ß-D-xylopyranoside	Walter M. F. Fabian
231-238	The Role of Small Molecule–small Molecule Interactions in Overcoming Biological Barriers for Antibacterial Drug Action	Mire Zloh and Simon Gibbons
239-245	Computational Study of Supramolecular Bis-porphyrin “Molecular Tweezers”	Davor Margetić, Ronald N. Warrener, Doug N. Butler and David Officer
247-252	Quantum Chemical Studies on Structure Activity Relationship of Natural Product Polyacetylenes	Mire Zloh, Franz Bucar and Simon Gibbons
253-258	Oxygen diffusion in minihemoglobin from Cerebratulus lacteus: a locally enhanced sampling study	Slawomir Orlowski and Wieslaw Nowak
259-265	Molecular Dynamics Simulations of Proteins with Chemically Modified Disulfide Bonds	Antony Godwin, Ji-Won Choi, Elisa Pedone, Sibu Balan and Roshan Jumnah, et al.
267-273	Molecular dynamics simulation of the preferred conformations of 2-thiouridine in aqueous solution	Ansuman Lahiri, Joanna Sarzynska, Lennart Nilsson and Tadeusz Kulinski
275-281	Probing the structural effects on the intrinsic electronic and redox properties of [2Fe–2S]⁺ clusters, a broken-symmetry density functional theory study	Shuqiang Niu and Toshiko Ichiye
283-290	Relative Raman Intensities in C₆H₆, C₆D₆, and C₆F₆: A Comparison of Different Computational Methods	Stephen D. Williams, Timothy J. Johnson, Thomas P. Gibbons and Christopher L. Kitchens
291-296	Differences in electrostatic potential around DNA fragments containing guanine and 8-oxo-guanine	Maciej Harańczyk and Maciej Gutowski
297-304	Study of H-bond characteristics in sub- and supercritical methanol	S. Krishtal, M. Kiselev, A. Kolker and A. Idrissi
305-314	Automated docking of estrogens and SERMs into an estrogen receptor alpha and beta isoform using the PMF forcefield and the Lamarckian genetic algorithm	G. Kiss and N.W. Allen
315-322	Computing relative stabilities of metallofullerenes by Gibbs energy treatments	Zdeněk Slanina, Shyi-Long Lee, Filip Uhlík, Ludwik Adamowicz and Shigeru Nagase
323-332	Natural resonance structures and aromaticity of the nucleobases	Guangyu Sun and Marc C. Nicklaus

Volume 117, Number 3 / March 2007

333-338	On convergence of the normalized elimination of the small component (NESC) method	Michael Filatov and Kenneth G. Dyall
339-351	Graphs to chemical structures 5. Combinatorial enumeration of centroidal and bicentroidal three-dimensional trees as stereochemical models of alkanes	Shinsaku Fujita
353-370	Graphs to chemical structures. 4: Combinatorial enumeration of planted three-dimensional trees as stereochemical models of monosubstituted alkanes	Shinsaku Fujita
371-381	Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem	Paul W. Ayers and Junia Melin
383-395	Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of trifluoromethane by the hydroxyl radical	Titus V. Albu and Saravanan Swaminathan
397-405	A graphical symmetric group approach for a spin adapted full configuration interaction: partitioning of a configuration graph into sets of closed-shell and open-shell graphs	Kiyoshi Tanaka, Yuji Mochizuki, Takeshi Ishikawa, Hidemi Terashima and Hiroaki Tokiwa
407-415	Electronic structures of 4d transition metal monoxides by density functional theory	P. Song, W. Guan, C. Yao, Z. M. Su and Z. J. Wu, et al.
417-429	Atomic radical—molecule reactions F + CH₃C≡CH: mechanistic study	Ji-Lai Li, Cai-Yun Geng, Xu-Ri Huang and Chia-Chung Sun
431-440	Theoretical study on the structure and conformational features of distally dibromo-dipropoxythiacalix[4]arene derivatives and their Zn²⁺ complexes	A. Suwattanamala, A. L. Magalhães and J. A. N. F. Gomes
441-449	Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution	Anders Öhrn and Gunnar Karlström
451-458	A density functional study of the SERS spectra of pyridine adsorbed on silver clusters	Gianni Cardini, Maurizio Muniz-Miranda, Marco Pagliai and Vincenzo Schettino
459-460	Relativistic electronic structure theory. Part 2. Applications, edited by P. Schwedtfeger (Elsevier: Amsterdam 2004)	Kenneth G. Dyall
461-465	Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets	Anselm H. C. Horn, Jr-Hung Lin and Timothy Clark

Volume 117, Number 4 / April 2007

467-472	Long-Range van der Waals Interactions in Density Functional Theory	J. A. Alonso and A. Mañanes
473-481	Quasirelativistic energy-consistent 5f-in-core pseudopotentials for trivalent actinide elements	Anna Moritz, Xiaoyan Cao and Michael Dolg
483-489	Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y–Cd	Kenneth G. Dyall
491-500	Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr	Kenneth G. Dyall
501-520	Theoretical study on the potential energy surface of NC₃P isomers	Hui-ling Liu, Xu-ri Huang, Yi-hong Ding and Chia-chung Sun
521-533	Tailoring model Hamiltonians for dihalogen—rare gas matrix problems
535-540	Do all pieces make a whole? Thiele cumulants and the free energy decomposition	Matevž Bren, Jan Florián, Janez Mavri and Urban Bren
541-553	Parallelized integral-direct CIS(D) calculations with multilayer fragment molecular orbital scheme	Yuji Mochizuki, Kiyoshi Tanaka, Katsumi Yamashita, Takeshi Ishikawa and Tatsuya Nakano, et al.
555-564	Accurate and local formulation for thermodynamic properties directly from integral equation method	Shiqi Zhou
565-574	Optimisation of accurate rutile TiO₂ (110), (100), (101) and (001) surface models from periodic DFT calculations	H. Perron, C. Domain, J. Roques, R. Drot and E. Simoni, et al.
575-578	On the inner and outer radial density functions	Toshikatsu Koga
579-586	Radical–molecule reaction CH₂Cl + NO₂: a mechanistic study	Jia-xu Zhang, Ze-sheng Li, Jing-yao Liu and Chia-chung Sun
587-597	Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn	Arnim Hellweg, Christof Hättig, Sebastian Höfener and Wim Klopper

Volume 117, Numbers 5-6 / May 2007

599-602	Theoretical and computational chemistry in Italy: an overview	Vincenzo Barone
603-619	Computational NMR spectroscopy: reversing the information flow	Alessandro Bagno and Giacomo Saielli
621-635	Structural and new spectroscopic properties of neutral
637-647	Statistical mechanical modelling of chemical reactions in complex systems: the kinetics of the Haem carbon monoxide binding–unbinding reaction in Myoglobin	Andrea Amadei, Marco D’Abramo, Isabella Daidone, Maira D’Alessandro and Alfredo Di Nola, et al.
649-662	Interaction of NH
663-671	Chemistry
673-683	Theoretical modeling of the benzoic acid adsorption on the GaAs (001)-β₂(2 × 4) oxidized surface	Maria Francesca Iozzi and Maurizio Cossi
685-698	Extremely localized molecular orbitals: theory and applications	Maurizio Sironi, Alessandro Genoni, Monica Civera, Stefano Pieraccini and Michela Ghitti
699-707	Theoretical mechanistic studies on oxidation reactions of some saturated and unsaturated organic molecules	G. Ghigo, A. Maranzana, M. Causà and G. Tonachini
709-721	Few-body quantum and many-body classical hyperspherical approaches to reactions and to cluster dynamics	A. Lombardi, F. Palazzetti, L. Peroncelli, G. Grossi and V. Aquilanti, et al.
723-741	Computational approaches to shed light on molecular mechanisms in biological processes	Giorgio Moro, Laura Bonati, Maurizio Bruschi, Ugo Cosentino and Luca De Gioia, et al.
743-754	New perspectives in multireference perturbation theory: the
755-764	Non-stationary states in chemistry	Alessandro Lami and Giovanni Villani
765-779	The role of quantum chemistry in the elucidation of the elementary mechanisms of catalytic processes: from atoms, to surfaces, to enzymes	Monica Leopoldini, Tiziana Marino, Maria del Carmen Michelini, Ivan Rivalta and Nino Russo, et al.
781-791	Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride	Silvia Casassa, Migen Halo, Lorenzo Maschio, Carla Roetti and Cesare Pisani
793-803	A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine	Giuliano Alagona, Caterina Ghio and Susanna Monti
805-825	Chemistry at surfaces: from ab initio structures to quantum dynamics	Giorgio Lanzani, Rocco Martinazzo, Giuliana Materzanini, Ilaria Pino and Gian Franco Tantardini
827-845	Theory of oxides surfaces, interfaces and supported nano-clusters	Fabrizio Cinquini, Cristiana Di Valentin, Emanuele Finazzi, Livia Giordano and Gianfranco Pacchioni
847-884	Chemical insight into electron density and wave functions: software developments and applications to crystals, molecular complexes and materials science	Luca Bertini, Fausto Cargnoni and Carlo Gatti
885-901	Structure and dynamics of mesogens using intermolecular potentials derived from ab initio calculations	Claudio Amovilli, Ivo Cacelli, Giorgio Cinacchi, Luca De Gaetani and Giacomo Prampolini, et al.
903-913	Magnetotropicity of five-membered heterocyclic molecules	Stefano Pelloni and Paolo Lazzeretti
915-931	Electron-transfer in molecular functional materials	Anna Painelli, Francesca Terenziani and Zoltán G. Soos
933-942	A computational multiscale strategy to the study of amorphous materials	G. Malavasi, M. C. Menziani, A. Pedone, B. Civalleri and M. Corno, et al.
943-956	Recent advances in molecular photoionization by density functional theory based approaches	M. Stener, D. Toffoli, G. Fronzoni and P. Decleva
957-967	Electron transfer rates and Franck–Condon factors: an application to the early electron transfer steps in photosynthetic reaction centers	Raffaele Borrelli, Mariangela Di Donato and Andrea Peluso
969-977	Investigation of electric-field-gradient-induced birefringence in H₂ and D₂	A. D. Buckingham, Sonia Coriani and Antonio Rizzo
979	Investigation of electric-field-gradient-induced birefringence in H₂ and D₂	A. D. Buckingham, Sonia Coriani and Antonio Rizzo
981-989	The localized Hartree–Fock method for a self-interaction free Kohn–Sham potential: applications to closed and open-shell molecules	Fabio Della Sala
991-1000	Ab initio vibrational spectra and dielectric properties of carbonates: magnesite, calcite and dolomite	L. Valenzano, Y. Noël, R. Orlando, C. M. Zicovich-Wilson and M. Ferrero, et al.
1001-1015	Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach	Giuseppe Brancato, Vincenzo Barone and Nadia Rega
1017-1027	Stochastic modelling of roto-translational motion of dyes in micellar environment	Diego Frezzato, Antonino Polimeno, Alberta Ferrarini and Giorgio J. Moro
1029-1039	A quantum mechanical polarizable continuum model for the calculation of resonance Raman spectra in condensed phase	Benedetta Mennucci, Chiara Cappelli, Roberto Cammi and Jacopo Tomasi
1041-1059	Light driven molecular switches: exploring and tuning their photophysical and photochemical properties	Piero Altoè, Fernando Bernardi, Irene Conti, Marco Garavelli and Fabrizia Negri, et al.
1061-1072	Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences	Fabrizio Santoro, Alessandro Lami and Massimo Olivucci
1073-1084	Excited state properties of sizable molecules in solution: from structure to reactivity	Fabrizio Santoro, Vincenzo Barone, Caterina Benzi and Roberto Improta
1085-1092	Molecular properties and stacking of 1-substituted hexaalkoxy triphenylenes	Luca Muccioli, Roberto Berardi, Silvia Orlandi, Matteo Ricci and Claudio Zannoni
1093-1104	An integrated computational tool for the study of the optical properties of nanoscale devices: application to solar cells and molecular wires	Filippo De Angelis, Simona Fantacci and Antonio Sgamellotti
1105-1120	Problems in molecular dynamics of condensed phases	Vincenzo Schettino, Riccardo Chelli, Simone Marsili, Alessandro Barducci and Cristian Faralli, et al.
1121-1129	A gate mechanism indicated in the selectivity filter of the potassium channel KscA	J. Kóňa, M. Minozzi, V. Torre and P. Carloni
1131-1143	Excited state dynamics with the direct trajectory surface hopping method: azobenzene and its derivatives as a case study	Giovanni Granucci and Maurizio Persico
1145-1152	Gaussian grid: a computational chemistry experiment over a web service-oriented grid	N. Sanna, T. Castrignano, P. D’Onorio De Meo, D. Carrabino and A. Grandi, et al.

Volume 118, Number 1 / July 2007

1-7	Preface	Marco Garavelli and Michael A. Robb
9-24	Improved direct diabatization and coupled potential energy surfaces for the photodissociation of ammonia	Zhen Hua Li, Rosendo Valero and Donald G. Truhlar
25-34	Potential energy surface and kinetics of the helix–coil transition in a 33-peptide	Giorgia Brancolini, Alessandro Venturini and Francesco Zerbetto
35-46	A multireference perturbation theory study on the vertical electronic spectrum of thiophene	Mariachiara Pastore, Celestino Angeli and Renzo Cimiraglia
47-52	Quantum dynamics of H atom transmission across carbon nanotubes	Dimitrios Skouteris, Osvaldo Gervasi and Antonio Laganà
53-65	Bosonic helium clusters doped by alkali metal cations: interaction forces and analysis of their most stable structures	F. Marinetti, E. Coccia, E. Bodo, F. A. Gianturco and E. Yurtsever, et al.
67-73	SERS effect in CO physisorbed on homogeneous and core-shell nanoparticle aggregates	S. Bruzzone, M. Malvaldi, G. P. Arrighini and C. Guidotti
75-80	Protonated acetylene revisited	Brian T Psciuk, Victor A. Benderskii and H. Bernhard Schlegel
81-87	Electronic excitation in a
89-97	Magnetotropicity of phosphole and its arsenic analogue	Stefano Pelloni and Paolo Lazzeretti
99-106	Nonlinear optical properties of C₆₀ with explicit time-dependent electron dynamics	Garth A. Jones, Angela Acocella and Francesco Zerbetto
107-112	C₆ dispersion coefficients from reduced dipole pseudospectra	Giuseppe Figari, Marina Rui, Camilla Costa and Valerio Magnasco
113-121	Effects of protonation on proton transfer processes in Watson–Crick adenine–thymine base pair	M. Noguera, M. Sodupe and J. Bertrán
123-127	The ring current in cyclopropane	Patrick W. Fowler, Jon Baker and Mark Lillington
129-134	Quantum mechanical studies on the existence of a trigonal bipyramidal phosphorane intermediate in enzymatic phosphate ester hydrolysis	Imre Berente, Tamás Beke and Gábor Náray-Szabó
135-142	Rank-1 approximation to the van der Waals interaction
143-148	UV-vis spectra of
149-163	Tuning the physisorption of molecular hydrogen: binding to aromatic, hetero-aromatic and metal-organic framework materials	Fabrizia Negri and Nadja Saendig
165-171	Intramolecular interactions and
173-183	About the intrinsic photochemical properties of the 11-cis retinal chromophore: computational clues for a trap state and a lever effect in Rhodopsin catalysis	Alessandro Cembran, Remedios González-Luque, Luis Serrano-Andrés, Manuela Merchán and Marco Garavelli
185-191	Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of Rhodopsin	Angela Strambi, Pedro B. Coto, Nicolas Ferré and Massimo Olivucci
193-201	New computational evidence for the catalytic mechanism of carbonic anhydrase	Gian Pietro Miscione, Marco Stenta, Domenico Spinelli, Ernst Anders and Andrea Bottoni
203-210	A computer simulation of model discotic dimers	Isabella Miglioli, Luca Muccioli, Silvia Orlandi, Matteo Ricci and Roberto Berardi, et al.
211-218	Potential energy functions for an intramolecular proton transfer reaction in the ground and excited state	Alessandro Cembran and Jiali Gao
219-240	A tunable QM/MM approach to chemical reactivity, structure and physico-chemical properties prediction	Piero Altoè, Marco Stenta, Andrea Bottoni and Marco Garavelli
241-251	An analytical second-order description of the S
253-264	Germyl mesolytic dissociations in the allylgermane and penta- 2,4-dienylgermane radical anions. A theoretical study	Paola Antoniotti, Claudio Carra, Andrea Maranzana and Glauco Tonachini
265-269	The constitution of 2-hydroxypyridine in aqueous solution	Saul Wolfe, Noham Weinberg and Yihhuang Hsieh
271-279	Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline	Alexander V. Gaenko, Ajitha Devarajan, Laura Gagliardi, Roland Lindh and Giorgio Orlandi

Volume 118, Number 2 / August 2007

281-293	Calculation of acidic dissociation constants in water: solvation free energy terms. Their accuracy and impact	Nina Sadlej-Sosnowska
295-303	A barrier-free molecular radical-molecule reaction:
305-314	Cationic dye dimers: a theoretical study	P. Homem-de-Mello, B. Mennucci, J. Tomasi and A. B. F. da Silva
315-323	On the kinetic mechanism of reactions of hydroxyl radical with CHF₂CH_3 −
325-335	Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory	Doris Guerra, Juan Andrés, Eduardo Chamorro and Patricia Pérez
337-345	Theoretical study on the mechanism of OH + HCNO reaction	Song Wang, Jian-Kang Yu, Da-Jun Ding and Chia-Chung Sun
347-356	A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr	Timo Fleig, Lasse K. Sørensen and Jeppe Olsen
357-362	DFT studies of the phosphinidene derivative HPNaF and its insertion reaction with R–H(R=F, OH, NH₂, CH₃)	Xiaojun Tan, Weihua Wang, Ping Li, Xiuli Yang and Gengxiu Zheng, et al.
363-369	A study of influence of temperature and
371-381	On the electronegativity nonlocality paradox	Paul W. Ayers
383-397	Theoretical study on structures and stability of triplet SiC₃O isomers	Fei Li, Xu-Ri Huang, Guang-Tao Yu and Chia-Chung Sun
399-405	Density functional theoretical study of A series of pentazolide compounds A_n(N₅)_6-	407-415	Classical kinetic energy, quantum fluctuation terms and kinetic-energy functionals	I. P. Hamilton, Ricardo A. Mosna and L. Delle Site
417-423	The solvation dynamics of Na⁺ and K⁺ ions in liquid methanol	Cristian Faralli, Marco Pagliai, Gianni Cardini and Vincenzo Schettino
425-435	Can semi-empirical models describe HCl dissociation in water?	O. I. Arillo-Flores, M. F. Ruiz-López and M. I. Bernal-Uruchurtu
437-441	Spectroscopy of sodium atom in liquid helium cluster: a symmetry adapted cluster-configuration interaction (SAC-CI) study	B. Saha, R. Fukuda, H. Nakatsuji and P. K. Mukherjee
443-448	Free volume from molecular dynamics simulations and its relationships to the positron annihilation lifetime spectroscopy	Dušan Račko, Riccardo Chelli, Gianni Cardini, Salvatore Califano and Josef Bartoš

Volume 118, Number 3 / September 2007

449	Dedication	Jaime Fernández Rico, José Manuel García de la vega and José Ángel Sordo
451-452	Homage	Sigeru Huzinaga
453-471	Merging two traditional methods: the Hartree–Fock and the Heitler–London and adding density functional correlation corrections	Enrico Clementi and Giorgina Corongiu
473-482	Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration	Gulzari L. Malli
483	Thirty years of relativistic self-consistent field theory for molecules: relativistic and electron correlation effects for atomic and molecular systems of transactinide superheavy elements up to ekaplutonium E126 with g-atomic spinors in the ground state configuration	Gulzari L. Malli
485-493	He photoionization: β_N and σ_N below N = 5 and 6 thresholds
495-502	Atomic many-body effects in the 4f XPS of the U⁵⁺ and U⁴⁺ cations: part II: consequences of orbital relaxation	Paul S. Bagus and Eugene S. Ilton
503-509	The contracted Schrödinger equation methodology: study of the third-order correlation effects	C. Valdemoro, L. M. Tel, D. R. Alcoba and E. Pérez-Romero
511-517	Additive intermolecular potentials from ab initio calculations: trends in Rg₂–dihalogen van der Waals trimers	Carmen Diez-Pardos, Alvaro Valdés, Rita Prosmiti, Pablo Villarreal and Gerardo Delgado-Barrio
519-525	Harmonic oscillators in relativistic quantum mechanics	Jacek Karwowski and Grzegorz Pestka
527-531	Vertical excitation energies to valence states of DMS and DMSO	V. Pérez Mondéjar, M. J. Yusá, I. García Cuesta, A. M. J. Sánchez de Merás and J. Sánchez-Marín
533-539	Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al	Ibon Alkorta, Isabel Rozas and José Elguero
541-547	Order-N and embedded-cluster first-principles DFT calculations using SIESTA/Mosaico	Luis Seijo, Zoila Barandiarán and José M. Soler
549-556	Externally steered relaxation of tight polyethylene tangles with different initial knot topologies	Gustavo A. Arteca
557-561	A re-statement of the Hohenberg–Kohn theorem and its extension to finite subspaces	Ramiro Pino, Olivier Bokanowski, Eduardo V. Ludeña and Roberto López Boada
563-571	The separation of electronic and nuclear motion in the diatomic molecule	Brian T Sutcliffe
573-578	Modeling the reaction mechanisms for redox regulation of protein tyrosine phosphatase 1B activity	Ning Liu and Russell J. Boyd
579-588	Charge-charge and cation-π interactions in ligand binding to G protein-coupled receptors	N. Dölker, X. Deupi, L. Pardo and M. Campillo
589-595	Gas-phase proton-transport self-catalysed isomerisation of glutamine radical cation: The important role of the side-chain	Adrià Gil, Sílvia Simon, Mariona Sodupe and Juan Bertran
597-606	Non-alkane behavior of cyclopropane and its derivatives: characterization of unconventional hydrogen bond interactions	Annia Galano, J. Raúl Alvarez-Idaboy and Annik Vivier-Bunge
607-622	Relativistic calculations on the ground and excited states of AgH and AuH in cylindrical harmonic confinement	John M. H. Lo and Mariusz Klobukowski
623-630	4p² resonances in photoionization from 4s4p levels in neutral zinc	Charlotte Froese Fischer and Oleg Zatsarinny
631-635	Application of the Colle–Salvetti model to the uniform electron gas	Federico Moscardó
637-642	Theoretical investigation of excited states of molecules. An application on the nitrogen molecule	E. San Fabián and L. Pastor-Abia
643-647	Average inner and outer radii in singly-excited 1snl states of the He atom	Hisashi Matsuyama and Toshikatsu Koga
649-663	Exploring the potential energy surfaces of association of NO with aminoacids and related organic functional groups: the role of entropy of association	Rachel Crespo-Otero, Yoana Pérez-Badell, Juan Alexander Padrón-García and Luis Alberto Montero-Cabrera
665-671	Transition metal impurities in wide gap materials: are the electronic properties well described through the ligand field theory?	M. Moreno, J. M. García-Lastra, M. T. Barriuso and J. A. Aramburu
673-679	Solutions to the Quantum QSPR problem in molecular spaces	Ramon Carbó-Dorca and Sofie Van Damme
681-691	Multiresolution potential energy surfaces for vibrational state calculations	Kiyoshi Yagi, So Hirata and Kimihiko Hirao
693-707	Reparameterization of a meta-generalized gradient approximation functional by combining TPSS exchange with τ1 correlation	Yue Zhang, Alberto Vela and Dennis R. Salahub
709-721	Chemical forces in terms of the electron density	J. Fernández Rico, R. López, I. Ema and G. Ramírez
723-732	Influence of electronic correlation in monoelectronic density in p-space	Beatriz Miguel and José M. García de la Vega
733-738	On the application of the counterpoise correction for the basis set superposition error in geometry optimization calculations of molecular systems: some inconsistent results	C. Barrientos and J. A. Sordo

Volume 118, Number 4 / October 2007

739-754	Theoretical study on the potential energy surface of NC₃P isomers	Hui-ling Liu, Xu-ri Huang, Yi-hong Ding and Chia-chung Sun
755-767	Gradient incorporation in one-dimensional applications of interpolating moving least-squares methods for fitting potential energy surfaces	Igor V. Tokmakov, Albert F. Wagner, Michael Minkoff and Donald L. Thompson
769-775	Can the MaxFlux algorithm describe bifurcating paths?
777-783	The performance of the Hartree–Fock–Wigner correlation model for light diatomic molecules	Rebecca Fondermann, Michael Hanrath and Michael Dolg
785-790	A practical scheme for ab initio determination of a crystal structure based on the Dirac equation	Hasan Karabıyık
791-797	Metal–metal bonding in Re₂Cl
799-805	Additional peaks in the cluster size distribution of amphiphile + water systems: a clue for shape/phase transition or statistical uncertainty	Reza Behjatmanesh-Ardakani
807-812	A comparison between the absorption properties of the regular and F
813-826	Symmetry numbers and chemical reaction rates	Antonio Fernández-Ramos, Benjamin A. Ellingson, Rubén Meana-Pañeda, Jorge M. C. Marques and Donald G. Truhlar

Volume 118, Numbers 5-6 / December 2007

827-835	Description of functional groups by means of domain-restricted reduced density matrices	Diego R. Alcoba, Alicia Torre, Roberto C. Bochicchio and Luis Lain
837-844	Comparison of algorithms for conical intersection optimisation using semiempirical methods	Thomas W. Keal, Axel Koslowski and Walter Thiel
845-854	Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements	Anna Moritz, Xiaoyan Cao and Michael Dolg
855-862	Autocatalytic reaction on low-dimensional substrates	E. Agliari, R. Burioni, D. Cassi and F. M. Neri
863-868	Invariance of multipole polarisabilities of nuclear magnetic shielding within the approach of continuous transformation of the origin of the current density	P. Lazzeretti, M. B. Ferraro, G. I. Pagola and M. C. Caputo
869-879	Theoretical studies on the reaction of pentafulvenone with water in gas phase and aqueous solvent	Y. Liu, X. M. Pan, Z. S. Li, X. J. Jia and S. Li, et al.
881-898	The 1-D hindered rotor approximation	Jim Pfaendtner, Xinrui Yu and Linda J. Broadbelt
899-913	Geometry prediction of hafnocenes by quantum chemical methods	Virve A. Karttunen, Mikko Linnolahti, Tapani A. Pakkanen, Janne Maaranen and Päivi Pitkänen
915-922	A CASPT2//CASSCF study of the quartet excited state
923-930	Local hardness: a critical account	Pratim K. Chattaraj, Debesh R. Roy, Paul Geerlings and Miquel Torrent-Sucarrat
931-935	Direct and exchange contributions to inner and outer radii in many-electron atoms	Toshikatsu Koga and Hisashi Matsuyama
937-945	Fragment interaction analysis based on local MP2	Takeshi Ishikawa, Yuji Mochizuki, Shinji Amari, Tatsuya Nakano and Hiroaki Tokiwa, et al.
947-957	Study of hydrogen-bonded clusters of 2-methoxyphenol–water	Seifollah Jalili and Mojdeh Akhavan
959-972	Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals	Angelika Baranowska, Magdalena Siedlecka and Andrzej J. Sadlej
973-978	Theoretical investigation of the decomposition mechanisms of
979	A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr	Timo Fleig, Lasse K. Sørensen and Jeppe Olsen

Volume 119, Numbers 1-3 / January 2008

1-3	Introduction: a Festschrift in honor of Philip J. Stephens’ 65th birthday	Gerard M. Jensen and Karl J. Jalkanen
5-18	Philip J. Stephens: A scientific memoir	Philip J. Stephens
19-28	Determination of the absolute configuration of chiral molecules via density functional theory calculations of vibrational circular dichroism and optical rotation: The chiral alkane D₃-anti-trans-anti-trans-anti-trans-perhydrotriphenylene	P. J. Stephens, F. J. Devlin, S. Schürch and J. Hulliger
29-34	The change of the proton magnetic shielding in red- and blue-shifted linear hydrogen-bonded complexes	Sean A. C. McDowell and A. David Buckingham
35-38	Electronic structures of tetragonal nitrido and nitrosyl metal complexes	Patrick Hummel, Jay R. Winkler and Harry B. Gray
39-55	Theory of Raman scattering and Raman optical activity: near resonance theory and levels of approximation	Laurence A. Nafie
57-65	Extended charge decomposition analysis and its application for the investigation of electronic relaxation	Serge I. Gorelsky and Edward I. Solomon
67	Extended charge decomposition analysis and its application for the investigation of electronic relaxation	Serge I. Gorelsky and Edward I. Solomon
69-79	Reduction of linear birefringence in vibrational circular dichroism measurement: use of a rotating half-wave plate	Xiaolin Cao, Rina K. Dukor and Laurence A. Nafie
81-97	Tight β-turns in peptides. DFT-based study of infrared absorption and vibrational circular dichroism for various conformers including solvent effects	Joohyun Kim, Josef Kapitán, Ahmed Lakhani, Petr Bouř and Timothy A. Keiderling
99-106	Response tensors for chiral discrimination in NMR spectroscopy	Paolo Lazzeretti, Alessandro Soncini and Riccardo Zanasi
107-111	Protein voltammetry and spectroscopy: integrating approaches	Louise Male, Sophie J. Marritt, Ben C. Berks, Myles R. Cheesman and Jessica H. van Wonderen, et al.
113-131	Characterizing vibrational motion beyond internal coordinates	Werner Hug and Maxim Fedorovsky
133-142	Direct determination of absolute configuration: a vibrational circular dichroism study on dimethyl-substituted phenyloxiranes synthesized by Shi epoxidation	Peter Fristrup, Peter Rygaard Lassen, David Tanner and K. J. Jalkanen
143-153	Regional organic geochemistry of host sediments of Palaeoproterozoic McArthur River Ore deposit, Australia	Karen L. Mackenzie, Craig P. Marshall and Malcolm R. Walter
155-176	A combined theoretical and experimental study of the structure and vibrational absorption, vibrational circular dichroism, Raman and Raman optical activity spectra of the L
177-190	A configurational and conformational study of aframodial and its diasteriomers via experimental and theoretical VA and VCD spectroscopies	K. J. Jalkanen, Julian D. Gale, P. R. Lassen, L. Hemmingsen and A. Rodarte, et al.
191-210	Role of hydration in determining the structure and vibrational spectra of L
211-229	trans
231-244	An IEF-PCM study of solvent effects on the Faraday
245-263	A vibrational circular dichroism implementation within a Slater-type-orbital based density functional framework and its application to hexa- and hepta-helicenes	Valentin Paul Nicu, Johannes Neugebauer, Stephen K. Wolff and Evert Jan Baerends
265-274	Classification of protein fold classes by knot theory and prediction of folds by neural networks: A combined theoretical and experimental approach	K. Ramnarayan, H. G. Bohr and K. J. Jalkanen
275-290	A definition for the covalent and ionic bond index in a molecule
291-296	A liposomal dispersion formulation of propofol: formulation, pharmacokinetics, stability, and identification of an oxidative degradant	G. M. Jensen, C. S. Ashvar, S. W. Bunte, C. D. Barzak and T. H. Bunch, et al.

Volume 119, Number 4 / March 2008

297-303	Theoretical studies on the mechanisms of NCCO + O₂ reaction	Yi-Zhen Tang, Jing-Yu Sun, Hao Sun, Ya-Ru Pan and Rong-Shun Wang
305-312	Modeling of the solid-state packing of charged chains (PEDOT) in the presence of the counterions (TSA) and the solvent (DEG)	A. Dkhissi, D. Beljonne, R. Lazzaroni, F. Louwet and B. Groenendaal
313-318	Geometry, electronic structure and energy barriers of all possible isomers of Fe₂C₃ nanoparticle	M. V. Ryzhkov, A. L. Ivanovskii and B. Delley
319-327	Theoretical studies on the reactions of hydroxyl radicals with trimethylsilane and tetramethylsilane	Hui Zhang, Gui-Ling Zhang, Ying Wang, Xiao-Yang Yu and Bo Liu, et al.
329-333	Theoretical predication of third-order optical nonlinearities of [Al₄MAl₄]
335-342	The Si-doped planar tetracoordinate carbon (ptC) unit CAl₃Si⁻ could be used as a building block or inorganic ligand during cluster-assembly	Li-Ming Yang, Yi-Hong Ding and Chia-Chung Sun
343-354	Structural and vibrational theoretical analysis of protonated formaldehyde in its
355-368	Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study	Elaheh K. Goharshadi, Mohsen Abbaspour, Hamideh Kashani and Mahmood Baherololoom
369-381	Global warming potential predictions for hydrofluoroethers with two carbon atoms	Paul Blowers, Kyle Franklin Tetrault and Yirla Trujillo-Morehead
383-405	Shift equations iteration solution to n-level close coupled equations, and the two-level nonadiabatic tunneling problem revisited	Randall S. Dumont and Stephen W. K. Lam
407-411	Counter-ion effect in the nucleophilic substitution reactions at silicon: a G2M(+) level theoretical investigation	Yi Ren, Xin Wang, San-Yan Chu and Ning-Bew Wong

Volume 119, Numbers 5-6 / April 2008

413-420	Electron localizability indicator for correlated wavefunctions. III: singlet and triplet pairs	M. Kohout, F. R. Wagner and Yu. Grin
421-427	Harmonic averaging of smooth permittivity functions in finite-difference Poisson–Boltzmann Electrostatics	Stephen T. Kottmann
429-435	Current–voltage curves for molecular junctions: the issue of the basis set for the metal contacts	Charles W. Bauschlicher and John W. Lawson
437-443	Computation of large systems with an economic basis set: systems in excited states	Q. S. Li and R. Q. Zhang
445-451	Theoretical studies on the reactions of acetone with chlorine atom and methyl radical	Hui Zhang, Gui-ling Zhang, Jing-yao Liu, Miao Sun and Bo Liu, et al.
453-462	A theoretical study of thermodynamics and kinetics of nitrosamines: a potential no carrier	Chin-Hung Lai and Pi-Tai Chou
463-468	A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI	Julien Preat, Denis Jacquemin, Daniel P. Vercauteren and Eric A. Perpète
469-476	Intramolecular charge transfer in
477-487	Car-Parrinello molecular dynamics simulations and EPR property calculations on aqueous ubisemiquinone radical anion	James R. Asher and Martin Kaupp
489-500	Theoretical design of blue emitting materials based on symmetric and asymmetric spirosilabifluorene derivatives	Miao Sun, Ben Niu and Jingping Zhang
501-509	Theoretical study on the structures, isomerization and stability of SiC₃H isomers	Hao Sun, Nannan Tan, Hongqing He, Xiumei Pan and Zhongmin Su, et al.
511-521	Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer	A. J. C. Varandas
523-524	Dyall K G, Fægri K, Jr.: Introduction to Relativistic Quantum Chemistry
525	The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals	Yan Zhao and Donald G. Truhlar

Volume 120, Numbers 1-3 / May 2008

1-4	Mark S. Gordon	Kim K. Baldridge and Michael W. Schmidt
5-22	A microsolvation approach to the prediction of the relative enthalpies and free energies of hydration for ammonium ions	G. N. Merrill and G. D. Fletcher
23-35	Calculating molecular vibrational spectra beyond the harmonic approximation	Ching Yeh Lin, Andrew T. B. Gilbert and Peter M. W. Gill
37-43	Improved wood–kirkwood detonation chemical kinetics	Kurt R. Glaesemann and Laurence E. Fried
45-58	Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion	Vitalii Vanovschi, Anna I. Krylov and Paul G. Wenthold
59-78	Application of renormalized coupled-cluster methods to potential function of water	Piotr Piecuch, Marta Włoch and António J. C. Varandas
79-83	Cluster study of surface radicals of Si(111)-7 × 7 reconstructed surface	Hee Soon Lee and Cheol Ho Choi
85-94	Tetra-hydrides of the third-row transition elements: spin–orbit coupling effects on geometrical deformation in WH₄ and OsH₄	Taka-aki Hisashima, Takeshi Matsushita, Toshio Asada, Shiro Koseki and Azumao Toyota
95-106	Quantum chemical prediction of the ¹³C NMR shifts in alkyl and chlorocorannulenes: correction of chlorine effects	Kim K. Baldridge and Jay S. Siegel
107-118	Kinetics of the hydrogen abstraction CHO + Alkane → HCHO + Alkyl reaction class: an application of the reaction class transition state theory	Lam K. Huynh and Thanh N. Truong
119-131	Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited	Scott Yockel and Angela K. Wilson
133-153	Towards a special-purpose computer for Hartree–Fock computations
155-166	Ab initio molecular orbital study of the insertion of H₂ into POSS compounds	T. Kudo, M. Akasaka and M. S. Gordon
167-175	Effects of conjugation in length and dimension on two-photon properties of fluorene-based chromophores	Kiet A. Nguyen, Paul N. Day and Ruth Pachter
177-183	Criteria for pericyclic and pseudopericyclic character of electrocyclization of (Z)-1,2,4,6-heptatetraene and (2Z)-2,4,5-hexatriene-1-imine	Shogo Sakai
185-189	A new algorithm of two-electron repulsion integral calculations: a combination of Pople–Hehre and McMurchie–Davidson methods	Kazuya Ishimura and Shigeru Nagase
191-198	An ab initio molecular dynamics study on the dissociative recombination reaction of HD₂O⁺ + e⁻	Megumi Kayanuma, Tetsuya Taketsugu and Keisaku Ishii
199-213	Spectral-product methods for electronic structure calculations	P. W. Langhoff, R. J. Hinde, J. D. Mills and J. A. Boatz
215-241	The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals	Yan Zhao and Donald G. Truhlar
243-261	A theoretical study of the reaction of Ti⁺ with propane	Jerzy Moc and Mark S. Gordon
263-271	Theoretical study of environmental effects on proton transfer reaction through the peptide bond in a model system	Toshio Asada, Tadayoshi Takahashi and Shiro Koseki
273-279	Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules	Galina M. Chaban and R. Benny Gerber
281-294	Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals	Joseph Ivanic, Gregory J. Atchity and Klaus Ruedenberg
295-305	Intrinsic local constituents of molecular electronic wave functions. II. Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH, H₂BH₂BH₂, H₂CO and the isomerization HNO → NOH	Joseph Ivanic and Klaus Ruedenberg
307-312	Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of (H₂O)₁₅ and (H₂O)₂₀ clusters	Pradipta Bandyopadhyay
313-320	The strength of the

Volume 120, Numbers 4-6 / July 2008

321-323	The 60th Birthday of Nino Russo	V. Barone, T. Marino, M. C. Michelini, E. Sicilia and M. Toscano
325-336	Ab initio characterization of XH₃ (X=N, P). I. Ammonia, phosphine and their related ions and radicals: structure and thermochemistry	Cristina Puzzarini
337-339	On the properties of natural orbitals for chemical valence	Mariusz Radoń
341-349	An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity S_N2 reactions	Victor Polo, Patricio Gonzalez-Navarrete, Bernard Silvi and Juan Andres
351-361	Analysis of the metal–ligand bonds in [Mo(X)(NH₂)₃] (X = P, N, PO, and NO), [Mo(CO)₅(NO)]⁺, and [Mo(CO)₅(PO)]⁺	Giovanni F. Caramori and Gernot Frenking
363-374	Quantitative derivation of the bijective link between molecular data and UV–visible absorption spectra for diluted molecules: guidelines for non specialists	Rémy Fortrie and Henry Chermette
375-383	Electric field response of molecular reactivity descriptors: a case study	Rahul Kar and Sourav Pal
385-393	MP2 Study of synergistic effects between X–H/π (X = C,N,O) and π–π interactions	David Quiñonero, Antonio Frontera, Daniel Escudero, Pablo Ballester and Antoni Costa, et al.
395-403	Theoretical study of the gas-phase ethane C–H and C–C bonds activation by bare niobium cation	M. C. Michelini, I. Rivalta and E. Sicilia
405-410	On the TD-DFT UV/vis spectra accuracy: the azoalkanes	Denis Jacquemin, Eric A. Perpète, Ilaria Ciofini and Carlo Adamo
411-419	Ligand binding properties of cobalamins	Dorota Rutkowska-Zbik, Malgorzata Witko and Grazyna Stochel
421-428	Interaction of uranyl ion with few molecules of water: thought (computational) scenarios with hydrogen bonding motif
429-435	Proton catalyzed hydrolytic deamination of cytosine: a computational study	V. Labet, A. Grand, C. Morell, J. Cadet and L. A. Eriksson
437-445	Structure and electron paramagnetic resonance parameters of the manganese site of concanavalin A studied by density functional methods	Sandra Schinzel, Robert Müller and Martin Kaupp
447-457	Competition between Bailar and Ray-Dutt paths in conformational interconversion of tris-chelated complexes: a DFT study	Mario Amati and Francesco Lelj
459-466	Theoretical investigation of the catalytic mechanism of the protein arginine deiminase 4 enzyme	M. Leopoldini, T. Marino and M. Toscano
467-478	Theoretical study of the biologically important dioxo diiron diamond core structures	Lisa M. Pérez, Charles Edwin Webster, Arthur A. Low and Michael B. Hall
479-489	Characterization of the active site of yeast RNA polymerase II by DFT and ReaxFF calculations	Rui Zhu, Florian Janetzko, Yue Zhang, Adri C. T. van Duin and William A. Goddard, et al.
491-497	The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by time-dependent DFT calculations	Roberto Improta and Vincenzo Barone
499-506	Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach	Giuseppe Brancato, Nadia Rega, Mauro Causà and Vincenzo Barone
507-513	A theoretical investigation on the interaction of a new gene vector with DNA	Laurence Petit, Laurent Joubert, Isabelle Tranchant, Jean Herscovici and Carlo Adamo
515-522	Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase	Shi-Lu Chen, Wei-Hai Fang and Fahmi Himo
523-531	Computational methods applied to the discovery of stem cell factor ligands	Stefano Alcaro, Lorenzo Gontrani, Ottaviano Incani and Francesco Ortuso
533-542	Protein–protein recognition: a computational mutagenesis study of the MDM2–P53 complex	Irina S. Moreira, Pedro A. Fernandes and Maria J. Ramos
543-550	On the nature of the interaction between H₂ and metal-organic frameworks	Agnieszka Kuc, Thomas Heine, Gotthard Seifert and Hélio A. Duarte
551-556	Ab initio modeling of TiO₂ nanosheets	Andrea Vittadini and Maurizio Casarin
557-564	Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques	Alfonso Pedone, Gianluca Malavasi, Alastair N. Cormack, Ulderico Segre and M. Cristina Menziani
565-573	Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk	Alberto Roldán, Francesc Viñes, Francesc Illas, Josep Manel Ricart and Konstantin M. Neyman
575-582	Adsorption of transition metal atoms on the NiO(100) surface and on NiO/Ag(100) thin films	Fabrizio Cinquini, Livia Giordano and Gianfranco Pacchioni
583-589	Zn₇Cu₆: a magic cluster of brass?	Jessica Botticelli, René Fournier and Min Zhang
591-597	Evaluation of translational friction coefficients of micro-sized spherical probes in nematic liquid crystals	Antonino Polimeno and Silvia Carlotto

Volume 121, Numbers 1-2 / September 2008

1-10	Ab initio characterization of XH₃ (X = N,P). Part II. Electric, magnetic and spectroscopic properties of ammonia and phosphine	Cristina Puzzarini
11-19	Explicitly correlated second-order perturbation theory calculations on molecules containing heavy main-group elements	Florian A. Bischoff, Sebastian Höfener, Andreas Glöß and Wim Klopper
21-31	Theoretical studies on the properties of uracil and its dimer upon thioketo substitution	Weihua Wang, Nana Wang, Ping Li, Yuxiang Bu and Xiaoyan Xie, et al.
33-41	Theoretical study of the reaction of ethynyl radical with acetonitrile	Jing-Yu Sun, Yi-Zhen Tang, Hao Sun, Xiu-Juan Jia and Xiu-Mei Pan, et al.
43-52	A charge iteration-corrected extended-Hückel study of the electronic and spectroscopic properties of conjugated heterocycles	Charles M. Castevens
53-57	Effect of molecular size on the parity-non-conserving contributions to the nuclear magnetic resonance shielding constant	Ville Weijo, Pekka Manninen and Juha Vaara
59-70	Origin of threefold methyl torsional potential in methylindoles	Rajeev K. Sinha, Bhanu P. Singh and T. Kundu
71-82	A quantum mechanical study of the stability and structural properties of substituted acylthiourea compounds	Mengistu Ghebreysus Woldu and Jan Dillen
83-90	Lithium–silicon Si
91-101	Thermal [1,3] sigmatropic rearrangements of bicyclic and tricyclic vinylcyclobutanes: a gray zone between the concerted and stepwise extremes	Hai-Rong Tao and De-Cai Fang
103	Kaplan, I. G.: Intermolecular Interactions: Physical Picture, Computational Methods, and Model Potentials
105-106	Chipot, C., Pohorille, A., Eds. Free Energy Calculations: Theory and Applications in Chemistry and Biology
107	Theoretical investigations on structure, electrostatics potentials and vibrational frequencies of Li⁺–CH₃–O–(CH₂–CH₂–O)_n–CH₃(n = 3–7) conformers	Nilesh R. Dhumal and Shridhar P. Gejji

Volume 121, Numbers 3-4 / October 2008

109-122	End-substitution effect on the geometry and electronic structure of oligoheterocyclics	Gui-Ling Zhang, Hui Zhang, Dong-Ping Li, Dan Chen and Xiao-Yang Yu, et al.
123-134	Theoretical studies on the electronic structures and spectroscopic properties for a series of Osmium(II)-2,2′,6′,2′′-terpyridine complexes	Jian-Po Zhang, Xin Zhou, Tao Liu, Fu-Quan Bai and Hong-Xing Zhang, et al.
135-146	Theoretical study of N–H· · ·O hydrogen bonding properties and cooperativity effects in linear acetamide clusters	Mehdi D. Esrafili, Hadi Behzadi and Nasser L. Hadipour
147-153	Theoretical investigation of the electronic absorption spectrum of Piceatannol in methanolic solution	T. Andrade-Filho, Hardiney S. Martins and Jordan Del Nero
155-164	Theoretical studies of the spectroscopic properties of blue emitting iridium complexes	Tao Liu, Bao-Hui Xia, Xin Zhou, Qing-Chuan Zheng and Qing-Jiang Pan, et al.
165-172	Theoretical study of spectroscopic parameters of alkali -Al and alkaline earth-Al dimers	Jianchuan Wang, Deming Zhai, Fei Guo, Yifang Ouyang and Yong Du, et al.
173-179	ChelpG and QTAIM atomic charge and dipole models for the infrared fundamental intensities of the fluorochloromethanes	Thiago C. F. Gomes, João Viçozo da Silva, Luciano N. Vidal, Pedro A. M. Vazquez and Roy E. Bruns
181-186	Inverse hydrogen bonds between XeH₂ and hydride and fluoride derivatives of Li, Be, Na and Mg	Fernando Blanco, Mohammad Solimannejad, Ibon Alkorta and Jose Elguero
187-195	An exponential multi-reference wavefunction ansatz: connectivity analysis and application to N₂	Michael Hanrath
197-200	Prediction of NMR order parameters in proteins using weighted protein contact-number model	Shao-Wei Huang, Chien-Hua Shih, Chih-Peng Lin and Jenn-Kang Hwang
201-207	DFT and ab initio study on the reaction mechanism of CH₂SH + O₂	Yi-Zhen Tang, Ya-Ru Pan, Jing-Yu Sun, Hao Sun and Rong-Shun Wang
209-218	Evolution of class C β-lactamases: factors influencing their hydrolysis and recognition mechanisms	Cristina Fenollar-Ferrer, Juan Frau, Josefa Donoso and Francisco Muñoz

Volume 121, Numbers 5-6 / December 2008

219-225	On the mechanism of the OH initiated oxidation of acetylene in the presence of O₂ and NO_x	Annia Galano, Luis Gerardo Ruiz-Suárez and Annik Vivier-Bunge
227-237	Chemical reaction paths and calculus of variations	Wolfgang Quapp
239-246	Excited electronic and ionized states of the nitramide molecule, H₂NNO₂, studied by the symmetry-adapted-cluster configuration interaction method	Itamar Borges
247-255	Metal induced molecular nano-extraction	Aned de Leon and Abraham F. Jalbout
257-266	Rotational symmetry of the molecular potential energy in the Cartesian coordinates	Paweł Grochowski
267-270	Short- and long-range behavior of the inner and outer densities	Toshikatsu Koga and Hisashi Matsuyama
271-278	The interconversion mechanism between TcO³⁺ and TcO₂⁺ core of ^99mTc labeled amine-oxime (AO) complexes	Hong-Mei Jia, De-Cai Fang, Yan Feng, Jian-Ying Zhang and Wen-Bo Fan, et al.
279-288	Narcissistic reaction pathways: an example of Maxwell’s theorem of geometrical optics applied to the intrinsic reaction coordinate model	Miquel Llunell, Pere Alemany and Josep Maria Bofill
289-295	Core-valence correlating basis sets for alkali and alkaline earth metal atoms	Takeshi Noro, Masahiro Sekiya and Toshikatsu Koga
297-306	Quasirelativistic energy-consistent 5f-in-core pseudopotentials for pentavalent and hexavalent actinide elements	Anna Moritz and Michael Dolg
307-312	Assessment of time-dependent density functional theory for predicting excitation energies of bichromophoric peptides: case of tryptophan-phenylalanine	Rodolphe Pollet and Valérie Brenner
313-319	Regioselectivity preference of testosterone hydroxylation by cytochrome P450 3A4	Yan Zhang, Phani Morisetti, Jeffery Kim, Lynelle Smith and Hai Lin
321-326	Combined ab initio and classical molecular dynamics simulations of alkyl-lithium aggregates in ethereal solutions	Hassan K. Khartabil, Marilia T. C. Martins-Costa, Philippe C. Gros, Yves Fort and Manuel F. Ruiz-López

Volume 122, Numbers 1-2 / January 2009

1-22	Thermodynamics of the gas-phase reactions in chemical vapor deposition of silicon carbide with methyltrichlorosilane precursor	Juanli Deng, Kehe Su, Xin Wang, Qingfeng Zeng and Laifei Cheng, et al.
23-29	Quasirelativistic energy-consistent 4f-in-core pseudopotentials for tetravalent lanthanide elements	Michael Hülsen, Anna Weigand and Michael Dolg
31-42	Theoretical studies on electronic structures and spectroscopic properties of a series of novel β-diketonate Os(II) complexes	Jian-Po Zhang, Xin Zhou, Fu-Quan Bai, Hong-Xing Zhang and Au-Chin Tang
43-50	Ab initio excitation spectrum of the weak H···CO interaction	Mary C. Salazar and Antonio Jose Hernández
51-66	The electronic structure of the F₂, Cl₂, Br₂ molecules: the description of charge-shift bonding within the generalized valence bond ansatz	André G. H. Barbosa and Alvaro M. Barcelos
67-76	Theoretical study on the reaction mechanism of CH₂SH + NO₂	Yi-Zhen Tang, Ya-Ru Pan, Bing He, Jing-Yu Sun and Xiu-Juan Jia, et al.
77-86	A theoretical investigation of intermolecular interaction of a phthalimide based “on–off” sensor with different halide ions: tuning its efficiency and electro-optical properties	Shabbir Muhammad, Chunguang Liu, Liang Zhao, Shuixing Wu and Zhongmin Su
87-100	Ab Initio rovibrational spectrum of the NaH₂⁺ ion–quadrupole complex	Alister J. Page and Ellak I. von Nagy-Felsobuki
101-106	An evaluation of nitro derivatives of cubane using ab initio and density functional theories	Jinshan Li
107-114	Theoretical studies on the reactions OH + CH₃COCCl₂
115-118	Curvilinear and surficial electron holes in atoms and molecules	Toshikatsu Koga and Masahiro Sekiya

Volume 122, Numbers 3-4 / March 2009

119-125	Computational study of the ground state properties of iodine and polyiodide ions	Abu Md Asaduzzaman and Georg Schreckenbach
127-136	On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components	Bartłomiej Skwara, Wojciech Bartkowiak and Daniel Luiz Da Silva
137-143	On the relation between the non-adiabatic vibrational reduced mass and the electric dipole moment gradient of a diatomic molecule	Hanna Kjær and Stephan P. A. Sauer
145-155	Circular dichroism of some high-symmetry chiral molecules: B3LYP and SAOP calculations	Carl Trindle and Zikri Altun
157-166	A quantum mechanics study on the reaction mechanism of chalcone formation from
167-178	A three-point method for evaluations of AMBER force field parameters: an application to copper-based artificial nucleases	Yanyan Zhu, Yan Wang, Guangju Chen and Chang-Guo Zhan
179-188	Density functional study of the influence of C5 cytosine substitution in base pairs with guanine	Adam Moser, Rebecca Guza, Natalia Tretyakova and Darrin M. York
189-196	A theoretical study on photodissociation of the A state of the H₂S⁺ ion	Hai-Bo Chang and Ming-Bao Huang
197-206	A multi-reference coupled-cluster study on the potential energy surface of N₂ including ground and excited states: spin projections and wavefunction overlaps	Michael Hanrath and Anna Engels-Putzka
207-216	Theoretical mechanistic study on the radical-molecule reaction of CH₂Br/CHBrCl with NO₂	Xiu-Juan Jia, Xiu-Mei Pan, Jing-Yu Sun, Yi-Zhen Tang and Hao Sun, et al.
217-226	Theoretical study on the two-dimensional second-order nonlinear optical properties: a series of charge-transfer covalently bonded organoimido derived hexamolybdate complexes	Y. L. Si, C. G. Liu, E. B. Wang and Z. M. Su

Volume 122, Numbers 5-6 / April 2009

227-243	Stochastic theory of direct simulation Monte Carlo method	Hasan Karabulut and Huriye Arıman Karabulut
245-256	Theoretical conformational study of six-membered cyclic allyl epoxides	Paolo Crotti, Valeria Di Bussolo, Christian Silvio Pomelli and Lucilla Favero
257-264	Activation enthalpies of pericyclic reactions: the performances of some recently proposed functionals	Vincent Tognetti, Pietro Cortona and Carlo Adamo
265-273	Quantum chemical study of redox-switchable second-order optical nonlinearity in Keggin-type organoimido derivative [PW₁₁O₃₉(ReNC₆H₅)]
275-281	Fluorinated derivatives of
283-296	Docking and molecular dynamics studies on the stereoselectivity in the enzymatic synthesis of carbohydrates	Natércia F. Brás, Pedro A. Fernandes and Maria J. Ramos
297-304	Bidimensionality of 8-atom clusters of Au: first principles study and comparison with Ag clusters	Jorge Botana, Manuel Pereiro, Daniel Baldomir and Juan Enrique Arias
305-311	Cis
313-324	Vibrational contributions to static linear and nonlinear optical coefficients: from two-level to two-band systems	Chia-Chun Chou and Bih-Yaw Jin
325-332	Theoretical ab initio study of the interplay between hydrogen bonding, cation–π and π–π interactions	Carolina Estarellas, Daniel Escudero, Antonio Frontera, David Quiñonero and Pere M. Deyà

Volume 123, Numbers 1-2 / May 2009

1-2	The 65th birthday of Professor Santiago Olivella Nello	Josep M. Anglada, Josep Maria Bofill and José M. Lluch
3-10	Ab initio study of the singlet-triplet splitting in reduced polyoxometalates	Coen de Graaf, Rosa Caballol, Susanna Romo and Josep M. Poblet
11-20	Solvation enthalpies of neutral solutes in water and octanol	Axel Bidon-Chanal, Oscar Huertas, Modesto Orozco and F. Javier Luque
21-27	Static and dynamic properties of anionic intermolecular aggregates: the I⁻–benzene–Ar_n case	M. Albertí, A. Aguilar, J. M. Lucas and F. Pirani
29-40	Excess charge delocalization in organic and biological molecules: some theoretical notions	Lluís Blancafort, Miquel Duran, Jordi Poater, Pedro Salvador and Sílvia Simon, et al.
41-49	The vibrational auto-adjusting perturbation theory	Eduard Matito, Juan Manuel Barroso, Emili Besalú, Ove Christiansen and Josep M. Luis
51-58	A Bohmian total potential view to quantum effects. II: decay of temporarily trapped states	María F. González, Antoni Aguilar-Mogas, Javier González, Ramon Crehuet and Josep M. Anglada, et al.
59-66	Density functional methods in the study of oxygen transfer reactions	Carles Acosta-Silva and Vicenç Branchadell
67-73	Oxidation states, atomic charges and orbital populations in transition metal complexes	Gabriel Aullón and Santiago Alvarez
75-84	The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR₂ bond order single or higher?	Salvador Moncho, Gregori Ujaque, Pablo Espinet, Feliu Maseras and Agustí Lledós
85-92	Uniform linear chains of group 11 atoms: do they have a bias towards a Peierls distortion?	Pere Alemany, Miquel Llunell and Enric Canadell
93-103	Formation pathways of CH₃SOH from CH₃S(OH)CH₃ in the presence of O₂: a theoretical study	Juan M. Ramírez-Anguita, Àngels González-Lafont and José M. Lluch
105-111	Influence of π-stacking on the N7 and O6 proton affinity of guanine	M. Noguera, R. Ríos-Font, L. Rodríguez-Santiago, X. Solans-Monfort and A. Oliva, et al.
113-118	Analysis of the basis set and correlation effects on the computation of molecular polarizabilities using molecular polarization maps	Lurdes Roset, Jaime Rubio-Martinez and Juan J. Perez
119-126	Influence of the exchange–correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles	Alberto Roldán, Josep Manel Ricart and Francesc Illas
127-135	Ion binding to polyelectrolytes: Monte Carlo simulations versus classical mean field theories	Sergio Madurga, Josep Lluís Garcés, Encarnació Companys, Carlos Rey-Castro and José Salvador, et al.
137-143	Long, multicenter bonding in π-[terthiophene]
145-156	Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base	Thomas W. Keal, Marius Wanko and Walter Thiel

Volume 123, Numbers 3-4 / June 2009

157-164	Learning from the past: a personal view on the perspectives of quantum computational chemistry	Jacopo Tomasi
165-169	The importance of Colle–Salvetti for computational density functional theory	Nicholas C. Handy
171-182	The self-interaction error and the description of non-dynamic electron correlation in density functional theory	Jürgen Gräfenstein and Dieter Cremer
183-187	A variational density matrix approach with nonlocal effective potential	Renato Colle
189-196	Analysis of the stability of finite subspaces in density functional theory	Ramiro Pino, Olivier Bokanowski, Eduardo V. Ludeña and Roberto López Boada
197-205	Some questions on the exchange contribution to the effective potential of the Kohn–Sham theory	Federico Moscardó, A. J. Pérez-Jiménez and J. C. Sancho-García
207	Some questions on the exchange contribution to the effective potential of the Kohn–Sham theory	Federico Moscardó, A. J. Pérez-Jiménez and J. C. Sancho-García
209-235	From Hartree–Fock and Heitler–London to chemical orbitals	Giorgina Corongiu and Enrico Clementi
237-247	Combinatorics of angular momentum recoupling theory: spin networks, their asymptotics and applications	Vincenzo Aquilanti, Ana Carla P. Bitencourt, Cristiane da S. Ferreira, Annalisa Marzuoli and Mirco Ragni
249-256	The O + O₂ reaction: quantum detailed probabilities and thermal rate coefficients	Sergio Rampino, Dimitris Skouteris and Antonio Laganà
257-263	Reduced dipole pseudospectra for the accurate tabulation of C₆ dispersion coefficients	Valerio Magnasco and Giuseppe Figari
265-272	A numerical method for computing dispersion constants	Gian Luigi Bendazzoli, A. Monari and S. Evangelisti
273-286	Three-dimensional diabatic models for the ππ* → nπ* excited-state decay of uracil derivatives in solution	Fabrizio Santoro, Roberto Improta and Vincenzo Barone
287-298	A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine	Celestino Angeli, Renzo Cimiraglia and Mirko Cestari
299-309	Interaction of biomolecular systems with titanium-based materials: computational investigations	Vincenzo Carravetta, Susanna Monti and Wenhua Zhang
311-316	Chemical reactivity of second-row transition metal clusters from Hückel-type calculations	Gaston Berthier and Mireille Defranceschi
317-325	Structural and electronic properties of small platinum metallorganic complexes	Giovanni Barcaro and Alessandro Fortunelli
327-335	A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI	Cesare Pisani, Lorenzo Maschio, Silvia Casassa, Migen Halo and Alessandro Erba
337-346	Stepwise versus concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide	Giuliano Alagona and Caterina Ghio
347-352	A theoretical study of the solvent effect on Diels-Alder reaction in room temperature ionic liquids using a supermolecular approach	Riccardo Bini, Cinzia Chiappe, Veronica L. Mestre, Christian S. Pomelli and Thomas Welton
353-364	Topological models of magnetic field induced current density field in small molecules	Stefano Pelloni, Paolo Lazzeretti and Riccardo Zanasi
365-373	An overview of the electronic structure in trigonal bipyramidal clusters of main elements or mixed with transition metals	Carlo Mealli, Abdelatif Messaoudi and Andrea Ienco

Volume 123, Numbers 5-6 / August 2009

375-381	Calculations and assignments of endohedral helium-3 chemical shifts of open-cage fullerenes and higher fullerenes	Guan-Wu Wang and Ping Wu
383-390	Thermodynamic features and environmental effects in a two-states molecular device under strict electrochemical control	Costantino Zazza, Giordano Mancini, Nico Sanna and Massimiliano Aschi
391-412	A theoretical study of the thermodynamics and kinetics of small organosulfur compounds	Aäron G. Vandeputte, Marie-Françoise Reyniers and Guy B. Marin
413-429	An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules	Manuel Sparta, Daniele Toffoli and Ove Christiansen
431-441	Theoretical study on the mechanism of C₂Cl₃ + NO₂ reaction	Yan Li, Hui-ling Liu, Xu-ri Huang, De-quan Wang and Chia-chung Sun, et al.
443-453	Density functional study on rare gas-noble metal closed-shell interaction in XeMX (M = Au, Ag, Cu; X = F, Cl, Br) systems	Hua Fang and Xiao-Gang Zhang
455-468	DNA bindings of a novel anticancer drug, trans-[PtCl₂(isopropylamine)(3-picoline)], and kinetic competition of purine bases with protein residues in the bifunctional substitutions: a theoretical DFT study	Yan Gao and Lixin Zhou
469-475	Structure and stability of AuXe
477-485	Locating seam minima for macromolecular systems	Søren Madsen and Frank Jensen
487-500	Study of water clusters in the n = 2–34 size regime, based on the ABEEM/MM model	Ping Qian, Li-nan Lu, Wei Song and Zhong-zhi Yang
501-511	Is high electric field capable of selectively inducing a covalent-like bond between polar and non-polar molecular species?	Dhurba Rai, Anant D. Kulkarni, Shridhar P. Gejji and Rajeev K. Pathak
513-520	Informatics and magnetic behavior of [Fe₆S₆]³⁺ superclusters	M. Czerwiñski and M. Matusiewicz
521-525	Theoretical analysis on yellow emission of gallium nitride with vacancy defects or impurities	Xiao-Lin Hu, Jun-Qian Li, Yong-Fan Zhang, Hao-Hong Li and Yi Li

Volume 124, Numbers 1-2 / September 2009

1-10	Density fitting with auxiliary basis sets from Cholesky decompositions	Thomas Bondo Pedersen, Francesco Aquilante and Roland Lindh
11-28	Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications	Pedro E. M. Lopes, Benoit Roux and Alexander D. MacKerell
29-36	The effect of phenyl group on the electronic and phosphorescent properties of cyclometalated analogues of platinum(II) terpyridine complexes: a theoretical study	L. L. Shi, T. Li, S. S. Zhao, H. Li and Zhongmin Su
37-47	Effects of microsolvation and aqueous solvation on the tautomers of histidine: a computational study on energy, structure and IR spectrum	Amareshwar Kumar Rai, Weixin Fei, Zhiwen Lu and Zijing Lin
49-57	Computational study of the substitution effect on the mechanism for phospha-Wittig reaction	Hsin-Yi Liao
59-70	Hydrogen abstraction from CF₃CF₂CFH₂ and CF₃CFHCF₂H by OH radicals and Cl atoms: theoretical enthalpies and rate constants	Hong Gao, Ying Wang, Qin Wang, Jing-Yao Liu and Chia-Chung Sun
71-83	Glutathione transferase A1-1: catalytic role of water	Daniel F. A. R. Dourado, Pedro Alexandrino Fernandes and Maria João Ramos
85-93	A CASSCF/CASPT2 study on the low-lying excited states of HSiCN, HSiNC and their ions	Zeng-Xia Zhao, Chun-Yuan Hou, Xin Shu, Hong-Xing Zhang and Chia-chung Sun
95-103	Chloromethane and dichloromethane decompositions inside nanotubes as models of reactions in confined space	Bartosz Trzaskowski and Ludwik Adamowicz
105-113	Mechanistic and dual-level direct dynamics studies on the reaction Cl + CH₂FCl	Xiu-Juan Jia, You-Jun Liu, Jing-Yu Sun, Yi-Zhen Tang and Hao Sun, et al.
115-122	Interaction between uracil nucleobase and phenylalanine amino acid: the role of sodium cation in stacking	Ali Ebrahimi, Mostafa Habibi-Khorassani, Ali Reza Gholipour and Hamid Reza Masoodi
123-137	Radical reaction HCNO + ³NH: a mechanistic study	Yan Li, Hui-ling Liu, Yan-bo Sun, Zhuo Li and Xu-ri Huang, et al.
139-150	Ab initio and ABEEM/MM fluctuating charge model studies of dimethyl phosphate anion in a microhydrated environment	Fang-Fang Wang, Dong-Xia Zhao and Li-Dong Gong

Volume 124, Numbers 3-4 / October 2009

151-159	Hypervalent molecules, sulfuranes, and persulfuranes: review and studies related to the recent synthesis of the first persulfurane with all substituents carbon-linked	Zhifeng Pu, Qian-shu Li, Yaoming Xie and Henry F. Schaefer
161-167	A potential energy surface survey of OB₆: global minima and isomerization stability	Chang-bin Shao, Lin Jin, Li-juan Fu and Yi-hong Ding
169-178	Ab initio excited states calculations of Kr
179-186	DFT studies of pressure effects on structural and vibrational properties of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine	Weihua Zhu, Xiaowen Zhang, Tao Wei and Heming Xiao
187-195	A theoretical study of diborenes HLB=BLH for L=CO, NH₃, OH₂, PH₃, SH₂, ClH: structures, energies, and spin–spin coupling constants	Ibon Alkorta, Janet E. Del Bene, José Elguero, Otilia Mó and Manuel Yáñez
197-215	Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A	Manuel Montenegro, Mireia Garcia-Viloca, Àngels González-Lafont and José M. Lluch
217-223	Energetic of molecular interface at metal-organic heterojunction: the case of thiophenethiolate chemisorbed on Au(111)	Francesco Buonocore and Andrea di Matteo
225-234	Theoretical investigation of chemosensor for fluoride anion based on amidophthalimide derivatives	Ruifa Jin and Jingping Zhang
235-250	A theoretical study about the structural, electronic and spectroscopic properties of the ground and singlet excited states of curcuminoidic core	Enrico Benassi and Ferdinando Spagnolo
251-259	A multiconfigurational perturbation theory study of the electronic structure and EPR g values of an oxomolybdenum enzyme model complex	Steven Vancoillie and Kristine Pierloot
261-268	Structure–activity relationship of nitrosating agents in the nitrosation reactions of ammonia: a theoretical study	Yong Dong Liu and Ru Gang Zhong
269-278	First-principles determination of molecular conformations of indolizidine (−)-235B′ in solution	Fang Zheng, Linda P. Dwoskin, Peter A. Crooks and Chang-Guo Zhan
279-294	How critical fluctuations influence adsorption properties of a van der Waals fluid onto a spherical colloidal particle	Shiqi Zhou
295-301	The electronegativity scale of Allred and Rochow: revisited	Dulal Chandra Ghosh, Tanmoy Chakraborty and Bhabatosh Mandal

Volume 124, Numbers 5-6 / November 2009

303-317	Numerical solution methods for large, difficult kinetic master equations	Terry J. Frankcombe and Sean C. Smith
319-330	Structural and electronic structure differences due to the O–H···O and O–H···S bond formation in selected benzamide derivatives: a first-principles molecular dynamics study	Aneta Jezierska, Jarosław J. Panek and Riccardo Mazzarello
331-338	Substituent effects in the tuning of excited-state intramolecular proton transfer and optical properties of the derivatives of 2-(2-hydroxyphenyl)-5-phenyl-1,3,4-oxadiazole	Ruifa Jin and Jingping Zhang
339-344	Effect of one ligand substitution on charge transfer and optical properties in mer-Alq3: a theoretical study	Ahmad Irfan and Jingping Zhang
345-354	Structure, stability and electronic property of the gold-doped germanium clusters: AuGe_n (n = 2–13)	Xiao-Jun Li and Ke-He Su
355-363	Reaction force analyses of nitro-aci tautomerizations of trinitromethane, the elusive trinitromethanol, picric acid and 2,4-dinitro-1H-imidazole	Jane S. Murray, Pat Lane, Michael Göbel, Thomas M. Klapötke and Peter Politzer
365-376	On finite basis set implementation of the exchange-only optimized effective potential method	Vitaly N. Glushkov, Sergiy I. Fesenko and Hariton M. Polatoglou
377-384	On the combined use of discrete solvent models and continuum descriptions of solvent effects in ligand exchange reactions: a case study of the uranyl(VI) aquo ion	Pernilla Wåhlin, Bernd Schimmelpfennig, Ulf Wahlgren, Ingmar Grenthe and Valérie Vallet
385-394	First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO₃ and SrTiO₃ perovskites	Valéria M. Longo, Laécio S. Cavalcante, Maria G. S. Costa, Mário Lúcio Moreira and Alberthmeiry T. de Figueiredo, et al.
395-408	Electronic structure and optical properties of chelating heteroatomic conjugated molecules: a SAC-CI study	Yun-Peng Lu and Masahiro Ehara
409-420	Theoretical study on the ion–molecule reaction of HCN⁺ with NH₃	Yan Li, Hui-ling Liu, Yan-bo Sun, Zhuo Li and Xu-ri Huang, et al.
421-430	Zwitterionic structures of strained cis-pyramidalized disilenes: fact or artifact	Zoran Glasovac, Ivana Antol, Mario Vazdar and Davor Margetić
431-437	Study on structures and electron affinities of small potassium–silicon clusters Si_nK (n = 2–8) and their anions with Gaussian-3 theory	Dong-Sheng Hao, Jin-Rong Liu, Wen-Guang Wu and Ju-Cai Yang
439-444	Theoretical study of the potential energy surface for CH₃ and CH₄ losses from ethyltoluenes	Guzel G. Garifzianova and Grigorii M. Khrapkovskii
445-460	Phenomenological description of the transition state, and the bond breaking and bond forming processes of selected elementary chemical reactions: an information-theoretic study	Rodolfo O. Esquivel, Nelson Flores-Gallegos, Cristina Iuga, Edmundo M. Carrera and Juan Carlos Angulo, et al.

Volume 125, Numbers 1-2 / January 2010

1	Editorial	Christopher J. Cramer and Donald G. Truhlar
3-21	A universal approach for continuum solvent pK_a calculations: are we there yet?	Junming Ho and Michelle L. Coote
23-34	Static and dynamic ionization levels of transition metal-doped zinc chalogenides	Cesar Tablero
35-44	Understanding on absorption and fluorescence electronic transitions of carbazole-based conducting polymers: TD-DFT approaches	Songwut Suramitr, Wichanee Meeto, Peter Wolschann and Supa Hannongbua
45-55	Theoretical investigation on mechanism for OH-initiated oxidation of CH₂=C(CH₃)CH₂OH	Weichao Zhang, Benni Du and Changjun Feng
57-64	Theoretical studies of decomposition kinetics of CF₃CCl₂O radical	Hari Ji Singh, Bhupesh Kumar Mishra and Nand Kishor Gour
65-73	CASPT2 and CASSCF studies on the low-lying electronic states of the HCCO radical and its anion	Yue-Jie Liu, Zeng-Xia Zhao, Hong-Xing Zhang and Chia-Chung Sun
75-82	Dual-level direct dynamics studies on the reactions of tetramethylsilane with chlorine and bromine atoms	Hui Zhang, Gui-ling Zhang, Jing-yao Liu, Wen-jie Hou and Bo Liu, et al.
83-95	Molecular structure and spectroscopic properties of polyaromatic heterocycles by first principle calculations: spectroscopic shifts with the adsorption of thiophene on phyllosilicate surface	Claro Ignacio Sainz-Díaz, Misaela Francisco-Márquez and Annik Vivier-Bunge
97-100	Revised relativistic basis sets for the 5d elements Hf–Hg	Kenneth G. Dyall and Andre S. P. Gomes

Volume 125, Numbers 3-6 / March 2010

101-105	A Festschrift in honor of Sándor Suhai’s 65th birthday	Karl James Jalkanen, Michaela Knapp-Mohammady, Agnes Hotz-Wagenblatt, Karl-Heinz Glatting and Anke Retzmann, et al.
107-119	Publication list of Professor Sándor Suhai	Sándor Suhai
121-144	Role of quantum chemical calculations in molecular biophysics with a historical perspective	Alexander K. Kukushkin and Karl J. Jalkanen
145-172	Review of biorthogonal coupled cluster representations for electronic excitation	Jochen Schirmer and Frank Mertins
173-176	Towards interactive 3D graphics in chemistry publications	Vladislav Vasilyev
177-184	The determination of Wilson–Decius F matrix elements from Cartesian force constants	Douglas F. McIntosh
185-191	Charge transfer between DNA and proteins in the nucleosomes	János Ladik, Attila Bende and Ferenc Bogár
193-201	The application of quantum chemistry and condensed matter theory in studying amino-acids, protein folding and anticancer drug technology	N. H. March and Clarence C. Matthai
203-206	Analytical derivation of the Hückel “4n + 2 rule”	István Mayer
207-215	The generic geometry of helices and their close-packed structures	Kasper Olsen and Jakob Bohr
217-231	Rigid assembly and Monte Carlo models of stable and unstable chromatin structures: the effect of nucleosomal spacing	Frank Aumann, Jürgen Sühnel, Jörg Langowski and Stephan Diekmann
233-244	A DFT study of uracil and 5-bromouracil in nanodroplets	Tanja van Mourik, Victor I. Danilov, Vladimir V. Dailidonis, Noriyuki Kurita and Hajime Wakabayashi, et al.
245-252	Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior	Célia Fonseca Guerra, Tushar van der Wijst, Jordi Poater, Marcel Swart and F. Matthias Bickelhaupt
253-268	Hydrogen bonding in the urea dimers and adenine–thymine DNA base pair: anharmonic effects in the intermolecular H-bond and intramolecular H-stretching vibrations	Attila Bende
269-278	A quantum chemical study of reactions of DNA bases with sulphur mustard: a chemical warfare agent	P. K. Shukla and P. C. Mishra
279-291	On the structure, infrared and Raman spectra of the 2:1 cysteine–Zn complex	Martina Kieninger and Oscar N. Ventura
293-303	Quantum-chemical study of the potential anti-cancer drug Ru–NAMI-A in complex with estrogen and the simulated VA and VCD spectra of estrogen, the Ru–NAMI-A drug, and possible/proposed estrogen–Ru–NAMI-A complexes	Michaela Knapp-Mohammady and Norman H. March
305-317	Quantum cluster size and solvent polarity effects on the geometries and Mössbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study	Wen-Ge Han and Louis Noodleman
319-327	Surface-enhanced Raman scattering: a new optical probe in molecular biophysics and biomedicine	Janina Kneipp, Burghardt Wittig, Henrik Bohr and Katrin Kneipp
329-334	Raman spectroscopy study of breast disease	Marcelo Moreno, Leandro Raniero, Emília Ângelo Loschiavo Arisawa, Ana Maria do Espírito Santo and Edson Aparecido Pereira dos Santos, et al.
335-344	Effects of bundling on the properties of the SPC water model	Marc Fuhrmans, Barbara P. Sanders, Siewert-Jan Marrink and Alex H. de Vries
345-352	The mechanisms of excited states in enzymes	F. N. R. Petersen and H. G. Bohr
353-363	Mechanism of a proton pump analyzed with computer simulations	Ana-Nicoleta Bondar, Jeremy C. Smith and Marcus Elstner
365-373	Excitation of the M intermediates of wild-type bacteriorhodopsin and mutant D96N: temperature dependence of absorbance, electric responses and proton movements	Rudolf Tóth-Boconádi, Andras Dér, Stefka G. Taneva and Lajos Keszthelyi
375-386	Rationalizing perhydrolase activity of aryl-esterase and subtilisin Carlsberg mutants by molecular dynamics simulations of the second tetrahedral intermediate state	Wook Lee, Ljubica Vojcic, Dragana Despotovic, Radivoje Prodanovic and Karl-Heinz Maurer, et al.
387-396	Competing gas-phase fragmentation pathways of asparagine-, glutamine-, and lysine-containing protonated dipeptides	Christian Bleiholder and Béla Paizs
397-405	Interplay of mechanical and binding properties of Fibronectin type I	Jiankuai Diao, Andrew J. Maniotis, Robert Folberg and Emad Tajkhorshid
407-418	Implications of fast-time scale dynamics of human DNA/RNA cytosine methyltransferases (DNMTs) for protein function	David A. Evans and Agnieszka Katarzyna Bronowska
419-426	Quantum chemical excited state calculations on pigment–protein complexes require thorough geometry re-optimization of experimental crystal structures	Andreas Dreuw, Philipp H. P. Harbach, Jan M. Mewes and Michael Wormit
427-432	Brief review related to the foundations of time-dependent density functional theory	Thomas A. Niehaus and Norman H. March
433-444	Ab initio dynamic correlation effects in density functional theories: a density based study for argon	Karol Jankowski, Krzysztof Nowakowski, Ireneusz Grabowski and Jan Wasilewski
445-451	Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT₆	Mohamed Zbiri, Mark R. Johnson, Gordon J. Kearley and Fokko M. Mulder
453-460	Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method	Anna Pomogaeva, Feng Long Gu, Akira Imamura and Yuriko Aoki
461-470	A joint theoretical and experimental investigation on the ¹³C and ¹H NMR chemical shifts of coumarin derivatives	Philippe d’Antuono, Edith Botek, Benoît Champagne, Laetitia Maton and Dorothée Taziaux, et al.
471-479	A wavelet-based adaptive method for determining eigenstates of electronic systems	Szilvia Nagy and János Pipek
481-491	Exchange repulsion between effective fragment potentials and ab initio molecules	Daniel D. Kemp, Jamie M. Rintelman, Mark S. Gordon and Jan H. Jensen
493-501	Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field	Yuuichi Orimoto, Feng Long Gu, Jacek Korchowiec, Akira Imamura and Yuriko Aoki
503-509	Radiationless decay of excited states of tetrahydrocannabinol through the S₁–S₀ (conical) intersection	Gábor J. Halász, Andrzej L. Sobolewski and Ágnes Vibók
511-520	Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method	Li Kai Yan, Anna Pomogaeva, Feng Long Gu and Yuriko Aoki
521-533	Theoretical investigation of the electronic spectrum of pyrazine	Clemens Woywod, Attila Papp, Gábor J. Halász and Ágnes Vibók
535-541	Transport properties of chrysazine-type molecules	Angelica G. Zacarias and E. K. U. Gross
543-554	The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules	Philippe Carbonnière, Alain Dargelos and Claude Pouchan
555-568	Current functional theory for multi-electron configuration	Jens N. Bang and Henrik Georg Bohr
569-581	Similarity clustering of proteins using substantive knowledge and reconstruction of evolutionary gene histories in herpesvirus	Boris Mirkin, Renata Camargo, Trevor Fenner, George Loizou and Paul Kellam
583-591	PromoterSweep: a tool for identification of transcription factor binding sites	Coral del Val, Oliver Pelz, Karl-Heinz Glatting, Endre Barta and Agnes Hotz-Wagenblatt
593-598	Isoform specific gene auto-regulation via miRNAs: a case study on miR-128b and ARPP-21	Molly Megraw, Praveen Sethupathy, Kiranmai Gumireddy, Shane T. Jensen and Qihong Huang, et al.
599-611	Optimization of multi-classifiers for computational biology: application to gene finding and expression	Rocío Romero-Zaliz, Cristina Rubio-Escudero, Igor Zwir and Coral del Val
613-619	Repeated two-hybrid screening detects transient protein–protein interactions	Arunachalam Vinayagam, Ulrich Stelzl and Erich E. Wanker
621-635	Forces mediating protein–protein interactions: a computational study of p53 “approaching” MDM2	Shubhra Ghosh Dastidar, Arumugam Madhumalar, Gloria Fuentes, David P. Lane and Chandra S. Verma
637-642	Computational classification of microRNAs in next-generation sequencing data	Joshua Riback, Artemis G. Hatzigeorgiou and Martin Reczko
643-650	Why similar protein sequences encode similar three-dimensional structures?	Szymon Kaczanowski and Piotr Zielenkiewicz
651-658	TissueDistributionDBs: a repository of organism-specific tissue-distribution profiles	Sunitha Kogenaru, Coral del Val, Agnes Hotz-Wagenblatt and Karl-Heinz Glatting
659-669	Mathematical models for estimating effective diffusion parameters of spherical drug delivery devices	Song Wang, Shalela Mohd. Mahali, Andrea McGuiness and Xia Lou

Volume 126, Numbers 1-2 / May 2010

1-14	Cooperativity in multiple unusual weak bonds	Ibon Alkorta, Fernando Blanco, Pere M. Deyà, José Elguero and Carolina Estarellas, et al.
15-25	Theoretical study on the structures, isomerization and stability of SiC₄ isomers	Hao Sun, Hongwei Gong, Huiling Liu, Fang Wang and Xiumei Pan, et al.
27-37	Theoretical study in gas phase of linear and nonlinear optical properties of the ortho-, meta- and para-nitrophenol isomers	Johan Urdaneta, Yaneth Bermúdez, Federico Arrieta, Merlin Rosales and Néstor Cubillán, et al.
39-44	DFT study of the electronic, vibrational, and optical properties of SnO₂	Pablo D. Borges, Luisa M. R. Scolfaro, Horácio W. Leite Alves and Eronides F. da Silva
45-54	Phenomenological chemical reactivity theory for mobile electrons	Mauricio Gonzalez-Suarez, Arie Aizman and Renato Contreras
55-73	Computational methods for analysis of an unsaturated carbocycle: heptafulvene	Ingo B. Aumüller and Jari Yli-Kauhaluoma
75-85	Counterpoise corrected interaction energies are not systematically better than uncorrected ones: comparison with CCSD(T) CBS extrapolated values	Juan Raul Alvarez-Idaboy and Annia Galano
87-98	Theoretical study of the competitive decomposition and isomerization of 1-hexyl radical	Feng Wang, Dong Bo Cao, Gang Liu, Jie Ren and Yong Wang Li

Volume 126, Numbers 3-4 / June 2010

99-108	Jean-Pierre Daudey, a scientific itinerary
109-116	Avoided crossings in metal (M)–gas (X) reactions (M = Hg, and X = SiH₄, GeH₄)	Octavio Augusto Novaro, María del Alba Pacheco-Blas and Juan Horacio Pacheco-Sánchez
117-127	Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: molecular test for trifluorides	Anna Weigand, Xiaoyan Cao, Jun Yang and Michael Dolg
129-138	A systematic density functional and wavefunction-based study on dicarboxyl dianions ⁻O₂C–R–CO₂⁻ with R = C₂, C₂X₂, C₂X₄, and C₆X₄ (X = H, F)	Ralf Tonner, Matthias Lein, Ralf Wesendrup and Peter Schwerdtfeger
139-150	Configuration interaction benchmark for Be ground state	Carlos F. Bunge
151-163	Multicentered effective group potentials: ligand-field effects in organometallic clusters and dynamical study of chemical reactivity	Christophe Raynaud, Iker del Rosal, Franck Jolibois, Laurent Maron and Romuald Poteau
165-175	A fundamental connection between symmetry and spatial localization properties of basis sets	Claudio M. Zicovich-Wilson and Alessandro Erba
177-183	Modeling hole transfer in DNA. II. Molecular basis of charge transport in the DNA chain	Daniel Roca-Sanjuán, Gloria Olaso-González, Pedro B. Coto, Manuela Merchán and Luis Serrano-Andrés
185-196	Extending the active space in multireference configuration interaction calculations of magnetic coupling constants	Carmen J. Calzado, Celestino Angeli, Rosa Caballol and Jean-Paul Malrieu
197-211	A theoretical study of the hydration of Rb⁺ by Monte Carlo simulations with refined ab initio-based model potentials	María Luisa San-Román, Jorge Hernández-Cobos, Humberto Saint-Martin and Iván Ortega-Blake
213-222	Investigating sigma bonds in an electric field from the Pauling’s perspective: the behavior of Cl–X and H–X (X = C, Si) bonds	Panagiotis Papanikolaou and Padeleimon Karafiloglou
223-229	Structure and bonding of ethoxy species adsorbed on transition metal surfaces	Juan Radilla, Mercè Boronat, Avelino Corma and Francesc Illas
231-241	Possible use of DFT approaches for the determination of double exchange interactions	Corentin Boilleau, Nicolas Suaud, Roland Bastardis, Nathalie Guihéry and Jean Paul Malrieu
243-255	Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods	Fabienne Alary, Jean-Louis Heully, Anthony Scemama, Bénédicte Garreau-de Bonneval and Kathleen I. Chane-Ching, et al.
257-263	Electron localizability and polarizability in tight-binding graphene nanostructures	Stefano Evangelisti, Gian Luigi Bendazzoli and Antonio Monari
265-273	Charge state of metal atoms on oxide supports: a systematic study based on simulated infrared spectroscopy and density functional theory	Antonio M. Márquez, Jesús Graciani and Javier Fdez Sanz
275-287	The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry	Michel Caffarel, Anthony Scemama and Alejandro Ramírez-Solís

Volume 126, Numbers 5-6 / August 2010

289-304	Accurate computational thermochemistry from explicitly correlated coupled-cluster theory	Wim Klopper, Rafał A. Bachorz, Christof Hättig and David P. Tew
305-314	Fluorene-based oligomers as red light-emitting materials: a density functional theory study	Xue-Feng Ren, Ai-Min Ren, Lu-Yi Zou and Ji-Kang Feng
315-322	Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond	Yan Zhang and Hai Lin
323-337	A sum-over-state scheme of analysis of hyperpolarizabilities and its application to spiroconjugated molecular system	Nabamita Panja, Tapan K. Ghanty and Prasanta K. Nandi
339-349	Theoretical basis for the correlation between energetic, magnetic, and electron density criteria of aromaticity: definition of molecular circuit electric conductance	Marcos Mandado
351-360	Theoretical study of the excited-state intramolecular proton transfer and rotamerism in 2,5-bis(2-hydroxyphenyl)-1,3,4-oxadiazole	Ruifa Jin, Jingping Zhang and Lizhu Hao
361-369	Theoretical design study on photophysical property of the B–N derivatives for OLED applications	Lu-Yi Zou, Zi-Long Zhang, Ai-Min Ren, Xue-Qin Ran and Ji-Kang Feng
371-382	The optimum contraction of basis sets for calculating spin–spin coupling constants	Frank Jensen
383-385	Note on the electron–electron counterbalance hole	Toshikatsu Koga and Hisashi Matsuyama

Volume 127, Numbers 1-2 / September 2010

1-17	Wavepacket quantum dynamics	Gabriel G. Balint-Kurti
19-25	A comparison of approaches to estimate the resonance energy	Marcin Zielinski, Remco W. A. Havenith, Leonardus W. Jenneskens and Joop H. van Lenthe
27-38	How to properly compute the resonance energy within the ab initio valence bond theory: a response to the ZHJVL paper	Yirong Mo, Philippe C. Hiberty and Paul von Ragué Schleyer
39-47	Solvolysis process of organophosphorus compound P-[2-(dimethylamino)ethyl]-N,N-dimethylphosphonamidic fluoride with simple and α-nucleophiles: a DFT study	Manoj K. Kesharwani, Md. Abdul Shafeeuulla Khan, Tusar Bandyopadhyay and Bishwajit Ganguly
49-56	Theoretical study on the radical–radical reaction mechanism of CH₂I + NO₂	Xiu-Juan Jia, You-Jun Liu, Jing-Yu Sun, Hao Sun and Fang Wang, et al.
57-67	Intramolecular ferromagnetic coupling in bis-oxoverdazyl and bis-thioxoverdazyl diradicals with polyacene spacers	Debojit Bhattacharya, Suranjan Shil, Anirban Misra and D. J. Klein
69-80	Mechanistic pathways for the reaction of quercetin with hydroperoxy radical	Zoran S. Marković, Jasmina M. Dimitrić Marković and Ćemal B. Doličanin
81-94	Theoretical study on the singlet and triplet potential energy surfaces of NH (X³Σ⁻) + HCNO reaction	Yang Gao, Xiu-Juan Jia, Sha Li, Yan-Bo Yu and Rong-Shun Wang, et al.
95-108	Heterogeneous reaction mechanisms of the reduction of nitric oxide on carbon surfaces: a theoretical analysis	Ana Arenillas, Borja Arias, Fernando Rubiera, José J. Pis and Ramón López, et al.

Volume 127, Number 3 / October 2010

109-119	Editorial	Alexander Alijah and Dirk Andrae
121-131	To what question is the clamped-nuclei electronic potential the answer?	Brian Sutcliffe
133-139	Stacking of triphenylene: characterization of the potential energy surface	Ersin Yurtsever
141-148	Chemical bonding in “early–late” transition metal complexes [(H₂N)₃M–M′(CO)₄] (M = Ti, Zr, Hf; M′ = Co, Rh, Ir)	Andreas Krapp and Gernot Frenking
149-155	An empirical formula to estimate off-diagonal adiabatic corrections to rotation–vibrational energy levels	Alexander Alijah, Dirk Andrae and Juergen Hinze
157-173	Spectroscopy of H
175-182	S-matrix theory of high harmonic generation and ionization of coherently ro-vibrating linear molecules by intense ultrashort laser pulses	F. H. M. Faisal
183-193	Temperature effects for vibrational relaxation of hydrogen adsorbed on Si(100): a stochastic multiconfigurational time-dependent Hartree (MCTDH) study	Franziska Lüder, Mathias Nest and Peter Saalfrank
195-202	Relativistic effects on the Fukui function	Nick Sablon, Remigius Mastalerz, Frank De Proft, Paul Geerlings and Markus Reiher
203-209	Energy landscapes: topographies, interparticle forces and dynamics, and how they are related	R. Stephen Berry
211-221	Orbital relaxation and the third-order induction energy in symmetry-adapted perturbation theory	Konrad Patkowski, Krzysztof Szalewicz and Bogumil Jeziorski
223-229	Dispersion-corrected energy barriers for silylene addition to white phosphorus, a density functional investigation into substituent effects	Wolfgang W. Schoeller
231-235	A Hartree–Fock approach to the Steklov eigenproblem for a two-electron atom in an s² state	Radosław Szmytkowski
237-257	Toward a physical understanding of electron-sharing two-center bonds. II. Pseudo-potential based analysis of diatomic molecules	T. Bitter, S. G. Wang, K. Ruedenberg and W. H. E. Schwarz

Volume 127, Number 4 / November 2010

259-270	Hydrogen physisorption in metal–organic frameworks: concepts and quantum chemical calculations	German Sastre
271-284	Theoretical advances in the dissolution studies of mineral–water interfaces	Shikha Nangia and Barbara J. Garrison
285-292	Higher hydrogen uptake capacity of C₂H₄Ti⁺ than C₂H₄Ti: a quantum chemical study	Nitin Wadnerkar, Vijayanand Kalamse and Ajay Chaudhari
293-302	An amber compatible molecular mechanics force field for the anticancer drug topotecan	Giovanni Chillemi, Andrea Coletta, Giordano Mancini, Nico Sanna and Alessandro Desideri
303-309	Ab initio study of the cooperativity between NH···N and NH···C hydrogen bonds in H₃N–HNC–HNC complex	Baoan Gong, Bo Jing, Qingzhong Li, Zhenbo Liu and Wenzuo Li, et al.
311-325	The role of orbital transformations in coupled-pair functionals	Christian Kollmar and Andreas Heßelmann
327-344	Thermal unimolecular decomposition mechanism of 2,4,6-trinitrotoluene: a first-principles DFT study	Xiao-Fang Chen, Ji-Feng Liu, Zi-Hui Meng and Ke-Li Han
345-354	Enhanced detonation sensitivities of silicon analogs of PETN: reaction force analysis and the role of σ–hole interactions	Jane S. Murray, Pat Lane, Anian Nieder, Thomas M. Klapötke and Peter Politzer
355-367	Predicting rate constants of OH radical reactions with organic substances: advances for oxygenated organics through a molecular orbital HF/6-31G** approach	Anna Böhnhardt, Ralph Kühne, Ralf-Uwe Ebert and Gerrit Schüürmann
369-381	Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu	André S. P. Gomes, Kenneth G. Dyall and Lucas Visscher
383-391	The low-lying electronic states of BeAs: a first principles characterization	Tiago Vinicius Alves, Willian Hermoso and Fernando R. Ornellas
393-400	A localized electrons detector for atomic and molecular systems	Hugo J. Bohórquez and Russell J. Boyd
401-409	Adsorption of tetralin and hydrogenated intermediates and products on the (100) surfaces of Ir, Pt and Pd: a DFT study	Xiang Li, Madaliene S. M. Wong and Kok Hwa Lim
411-418	Oscillator strengths and photoionisation cross sections for Rydberg transitions in acetaldehyde	M. V. Vega, C. Lavín, A. M. Velasco and I. Martín
419-427	Theoretical study on dithieno[3,2-b:2′,3′-d]phosphole derivatives: high-efficiency blue-emitting materials with ambipolar semiconductor behavior	Jie Wu, Shuixing Wu, Yun Geng, Guochun Yang and Shabbir Muhammad, et al.

Volume 127, Numbers 5-6 / November 2010

429-442	Overcoming systematic DFT errors for hydrocarbon reaction energies	Stephan N. Steinmann, Matthew D. Wodrich and Clemence Corminboeuf
443-448	Theoretical consideration of the anomalous temperature dependence of the surface tension of pure liquid gallium	Ahmed Ayyad and Fathi Aqra
449-465	Transition metal oxide clusters with character of oxygen-centered radical: a DFT study	Yan-Xia Zhao, Xun-Lei Ding, Yan-Ping Ma, Zhe-Chen Wang and Sheng-Gui He
467-474	Electronic structures and spectroscopic properties of promising highly efficient red phosphorescent Os(II)(LR)₂(PH₃)₂ complexes: a theoretical exploration	Jian-Po Zhang, Bao-Hui Xia, Li Jin and Hong-Xing Zhang
475-484	A theoretical investigation on the spectroscopic properties and photosensitizing capability of 5, 10, 15, 20-tetraphenylsapphyrin and 5, 10, 15, 20-tetraphenyl-26,28-diheterosapphyrins with two O, S, or Se Atoms	Ramón López, M. Isabel Menéndez, Mireya Santander-Nelli and Gloria I. Cárdenas-Jirón
485-492	Are pterins able to modulate oxidative stress?	Ana Martínez and Andrés Barbosa
493-506	Theoretical study on the role of cooperative solvent molecules in the neutral hydrolysis of ketene	Xiao-Peng Wu, Xi-Guang Wei, Xiao-Ming Sun, Yi Ren and Ning-Bew Wong, et al.
507-517	Theoretical study of spin–orbit coupling and kinetics in spin-forbidden reaction between Ta(NH₂)₃ and N₂O	Ling Ling Lv, Yong Cheng Wang, Hui Wen Liu and Qiang Wang
519-538	An investigation of the lowest reaction pathway of propene + BCl₃ decomposition in chemical vapor deposition process	Xiaoqiong Jiang, Kehe Su, Xin Wang, Yanli Wang and Yan Liu, et al.
539-550	How do phosphoramides compete with phosphine oxides in lanthanide complexation? Structural, electronic and energy aspects at ab initio and DFT levels	Khodayar Gholivand, Hamid Reza Mahzouni and Mehdi D. Esrafili
551-560	Theoretical studies of the reactions of Cl atoms with CF₃CH₂OCH_nF_(3−n) (n = 1, 2, 3)	Hui Zhang, Cheng-yang Liu, Gui-ling Zhang, Wen-jie Hou and Miao Sun, et al.
561-571	Theoretical study of proton-catalyzed hydrolytic deamination mechanism of adenine	Huanjie Wang and Fancui Meng
573-585	Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation	Mohsen Abbaspour and Elaheh K. Goharshadi
587-594	Theoretical investigations of the charge transfer properties of anthracene derivatives	Ahmad Irfan, Jingping Zhang and Yingfei Chang
595-603	Theoretical study on the chemical fate of adducts formed through free radical addition reactions to carotenoids	Ana Martínez, Rubicelia Vargas and Annia Galano
605-612	Theoretical study of challenging properties of intramolecularly π-stacked oligo(dibenzofulvene) organic molecular semiconductors	J. C. Sancho-García
613-619	Molecular dynamics simulation study of friction and diffusion of a tracer in a Lennard–Jones solvent	Song Hi Lee
621-626	On the enthalpy of formation of thiophene	Pablo A. Denis
627-639	Theoretical studies on the hydration of formic acid by ab initio and ABEEMσπ fluctuating charge model	Shu-Ling Chen, Dong-Xia Zhao, Li-Dong Gong and Zhong-Zhi Yang
641-650	Perfluorinated exohedral potassium-metallofullerene K···C_nF_n (n = 20 or 60): partial interior and surface excess electron state	Yin-Feng Wang, Ying Li, Zhi-Ru Li, Fang Ma and Di Wu, et al.
651-659	Structure and stability of Al–Fe–Zr–Ce cluster: density functional study	Yifang Ouyang, Deming Zhai, Peng Wang, Hongmei Chen and Yong Du, et al.
661-669	Computational study on the energies and structures of the [H, Si, N, C, S] isomers	Simon R. T. Neil and Corey J. Evans
671-679	Molecular dynamics study of formamidine decomposition in gas and solution phases via free energy curves from ab initio interaction potentials	S. Tolosa Arroyo, A. Hidalgo Garcia and J. A. Sansón Martín
681-687	Factors influencing the binding of a potassium cation to a polyethylene glycol type podand in liquid–liquid extraction—a molecular dynamics study	Mário Valente, Sérgio Filipe Sousa, A. L. Magalhães and Cristina Freire
689-695	Modulation of the work function of silicon nanowire by chemical surface passivation: a DFT study	Man-Fai Ng, Li Yun Sim, Haixia Da, Hongmei Jin and Kok Hwa Lim, et al.
697-709	Gas-phase enthalpies of formation, acidities, and strain energies of the [m, n]polyprismanes (m ≥ 2; n = 3–8; m × n ≤ 16): a CBS-Q//B3, G4MP2, and G4 theoretical study	Sierra Rayne and Kaya Forest
711-725	The physical chemistry of [M(H₂O)₄(NO₃)₂] (M = Mn²⁺, Co²⁺, Ni²⁺, Cu²⁺, Zn²⁺) complexes: computational studies of their structure, energetics and the topological properties of the electron density	Pradeep R. Varadwaj and Helder M. Marques
727-733	Chemical functionalization of pyridine-like and porphyrin-like nitrogen-doped carbon (CN_x) nanotubes with transition metal (TM) atoms: a theoretical study	Yan Shang, Jing-xiang Zhao, Hong Wu, Qing-hai Cai and Xiao-guang Wang, et al.
735-742	Charge transport and luminescent properties of C₆F₅Cu(py) and their relationships with cuprophilic interactions: a density functional theory investigation	Fei Yu, Shui-Xing Wu, Yun Geng, Guo-Chun Yang and Zhong-Min Su
743-750	TDDFT study of absorption spectrum of ketocyanine dye complexes with metal ions: explicit solvent model	Andrzej Eilmes
751-757	The effects of the introduction of Al atom into monoclinic BiVO₄: a theoretical prediction	Shanshan Yao, Kaining Ding and Yongfan Zhang
759-763	Theoretical investigation into charge mobility in 4,4′-bis(1-naphthylphenylamino)biphenyl	Hongze Gao

Volume 128, Number 1 / January 2011

1	Springer in the International Year of Chemistry 2011
3-16	Trends in template/fragment-free protein structure prediction	Yaoqi Zhou, Yong Duan, Yuedong Yang, Eshel Faraggi and Hongxing Lei
17-24	Atomic carbon adsorption on Ni nanoclusters: a DFT study	Qiang Wang, Kok Hwa Lim, Shuo-Wang Yang, Yanhui Yang and Yuan Chen
25-37	Computational insight into protein circular dichroism: detailed analysis of contributions of individual chromophores in TEM-1 β-lactamase	Christo Christov and Tatyana Karabencheva
39-46	Atomic shell structure based on inhomogeneity measures of the electron density	K. Wagner and M. Kohout
47-61	An empirical, variational method of approach to unsymmetric valley-ridge inflection points	Wolfgang Quapp and Benjamin Schmidt
63-67	Acetonitrile adsorption and decomposition on the SnO₂ (110) surface: a first-principles computation	Xiujuan Zou, Kaining Ding, Yonfang Zhang and Shanshan Yao
69-82	Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg	Brian P. Prascher, David E. Woon, Kirk A. Peterson, Thom H. Dunning and Angela K. Wilson
83-90	Quantum mechanical/molecular mechanical study of anthrax lethal factor catalysis	Christopher R. Smith, Gregory K. Smith, Zhenxiao Yang, Dingguo Xu and Hua Guo
91-113	Hydrogenated amorphous silicon nanostructures: novel structure–reactivity relationships for cyclization and ring opening in the gas phase	Andrew J. Adamczyk, Marie-Francoise Reyniers, Guy B. Marin and Linda J. Broadbelt
115-125	Direct calculation of the Coulomb matrix: Slater-type orbitals	Ignacio Ema, Rafael López, Guillermo Ramírez and Jaime Fernández Rico
127-136	Assessment of the ωB97 family for excited-state calculations	Denis Jacquemin, Eric A. Perpète, Ilaria Ciofini and Carlo Adamo
137-146	Importance of iron as the metal ion in peptide deformylase: a biomimetic computational study	Matthew F. Brown and Benjamin F. Gherman

Volume 128, Number 2 / January 2011

147-155	Vibrational energy relaxation of small molecules and ions in liquids	J. L. Skinner
157-164	Theoretical prediction of ionization/oxidation potentials in conjugated polymers	Muhammet E. Köse
165-174	Theoretical investigation into optical and electronic properties of oligothiophene derivatives with phenyl ring as core or end-capped group in linear and V-shape	Shanshan Tang and Jingping Zhang
175-181	Toward a fuzzy atom view within the context of the quantum theory of atoms in molecules: quasi-atoms	Farnaz Heidar Zadeh and Shant Shahbazian
183-189	Dual-level direct dynamics studies on the hydrogen abstraction reactions of fluorine atoms with CF₃CH₂X(X=F, Cl)	Li Wang, Yuan Zhao, Jing Zhang, Yanna Dai and Jinglai Zhang
191-206	Theoretical studies on model reaction pathways of prostaglandin H₂ isomerization to prostaglandin D₂/E₂	Naoto Yamaguchi, Tatsuya Naiki, Takamitsu Kohzuma, Toshikazu Takada and Fumihiko Sakata, et al.
207-213	Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule	Hiroto Tachikawa and Hiroshi Kawabata
215-222	Low-lying electronic states of HNCS and its ions: a CASSCF/CASPT2 study	Tao Liu, Zeng-Xia Zhao, Ming-Xing Song, Hong-Xing Zhang and Chia-Chung Sun
223-229	On the efficient calculation of the quantum properties (dipolar moments) of the molecular heteroatomic (nitrogen) polycyclic aromatic hydrocarbons	José Ramón Álvarez-Collado
231-240	Influence of temperature, pressure, nanotube’s diameter and intertube distance on methane adsorption in homogeneous armchair open-ended SWCNT triangular arrays	Sayyed Jalil Mahdizadeh and Sayyed Faramarz Tayyari
241-248	Three-propeller-blade-shaped electride: remarkable alkali-metal-doped effect on the first hyperpolarizability	Hong-Liang Xu, Shi-Ling Sun, Shabbir Muhammad and Zhong-Min Su
249-256	Theoretical study on the second-order nonlinear optical properties and reorganization energy of silafluorenes and spirobisilafluorenes derivatives	Yanling Si and Guochun Yang
257-264	Charge transport and electronic properties of N-heteroquinones: quadruple weak hydrogen bonds and strong π–π stacking interactions	Guochun Yang, Yanling Si, Yun Geng, Fei Yu and Qingxiu Wu, et al.
265-274	Theoretical study of one- and two-photon absorption properties of pyrene derivatives	Yang Zhao, Jing-Fu Guo, Ai-Min Ren and Ji-Kang Feng

Volume 128, Number 3 / February 2011

275-283	Shells theory of solvation and the long-range Born correction	Josefredo R. Pliego
285-293	Rare earth element doping effect on the bonding and the transport property of δ-MoN	Jing Yu, Guiling Zhang, Yan Shang, Hui Zhang and Luqing Yang, et al.
295-305	Minimally augmented Karlsruhe basis sets	Jingjing Zheng, Xuefei Xu and Donald G. Truhlar
307-316	Laser control of double proton transfer in porphycenes: towards an ultrafast switch for photonic molecular wires	Mahmoud K. Abdel-Latif and Oliver Kühn
317-325	Theoretical studies and rate constants calculation for the reactions of acetone with fluorine and bromine atoms	Hui Zhang, Gui-ling Zhang, Jing-yao Liu, Miao Sun and Bo Liu, et al.
327-339	Thermolysis of 2-methyloxetane: a computational study	J. Martín-Ortiz and J. J. Quirante
341-348	Unimolecular decomposition mechanism of vinyl alcohol by computational study	Ju-Xiang Shao, Chun-Ming Gong, Xiang-Yuan Li and Jun Li
349-358	Theoretical study of the gas-phase Fe⁺-mediated oxidation of ethane by N₂O	Lianming Zhao, Wenyue Guo, Zhaochun Liu, Yuanyuan Li and Xiaoqing Lu
359-365	Theoretical studies on N-loss predissociation mechanisms of N₂O⁺ (A ²Σ⁺) in C_s symmetry	Qingyong Meng, Hai-Bo Chang, Ming-Bao Huang and Hua Dong
367-376	Copper formal oxidation states above +1 in organometallic chemistry: the possibility of synthesizing cyclopentadienylcopper chlorides by oxidative addition reactions	Congzhi Wang, Xiuhui Zhang, Qian-shu Li, Yaoming Xie and R. Bruce King, et al.
377-388	Interaction of chemically modified tetracyclines with catalytic Zn(II) ion in matrix metalloproteinase: evidence for metal coordination sites	Bruna L. Marcial, Luiz Antônio S. Costa, Wagner B. De Almeida, Cleber P. A. Anconi and Hélio F. Dos Santos

Volume 128, Numbers 4-6 / March 2011

389-391	Theoretical and computational chemistry in Spain	Mariona Sodupe and Enrique Sánchez Marcos
393-404	Current trends in the computational modelling of polyoxometalates	Xavier López, Pere Miró, Jorge J. Carbó, Antonio Rodríguez-Fortea and Carles Bo, et al.
405-410	A study of the relationships between unpaired electron density, spin-density and cumulant matrices	Luis Lain, Alicia Torre, Diego R. Alcoba and Roberto C. Bochicchio
411-418	Electron delocalization and bond formation under the ELF framework	J. Contreras-García and J. M. Recio
419-431	Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character	Ferran Feixas, Eduard Matito, Miquel Duran, Jordi Poater and Miquel Solà
433-444	Generalized electron number distribution functions: real space versus orbital space descriptions	E. Francisco, A. Martín Pendás and Miguel A. Blanco
445-456	Causes of energy destabilization in carbon nanotubes with topological defects	Francisco J. Martín-Martínez, Santiago Melchor and José A. Dobado
457-464	Assisted intramolecular proton transfer in (uracil)₂Ca²⁺ complexes	Ane Eizaguirre, Al Mokhtar Lamsabhi, Otilia Mó and Manuel Yáñez
465-475	Quantum chemical calculations of stability constants: study of ligand effects on the relative stability of Pd(II)–peptide complexes	Elkin Tílvez, Natalia Díaz, M. Isabel Menéndez, Dimas Suárez and Ramón López
477-484	Computational evaluation of pK_a for oxygenated side chain containing amino acids interacting with Aluminum	J. I. Mujika, J. M. Ugalde and X. Lopez
485-495	Molecular structure of cyanidin metal complexes: Al(III) versus Mg(II)	Laura Estévez, Nicolás Otero and Ricardo A. Mosquera
497-503	A density functional theory study of the manganese-phthalocyanine	Daniele Stradi, Cristina Díaz, Fernando Martín and Manuel Alcamí
505-519	Analysis of the magnetic coupling in nitroxide organic biradicals	Carmen J. Calzado, Celestino Angeli, Coen de Graaf and Rosa Caballol
521-530	Functionalized pentacenes: a combined theoretical, Raman and UV–Vis spectroscopic study	Juan Aragó, Pedro M. Viruela, Enrique Ortí, Reyes Malavé Osuna and Víctor Hernández, et al.
531-539	Study of the interaction between aniline and CH₃CN, CH₃Cl and CH₃F	Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero and Ángeles Peña-Gallego
541-553	Theoretical evaluation of the nature and strength of the F···F intermolecular interactions present in fluorinated hydrocarbons	Reyes Malavé Osuna, Victor Hernández, Juan T. López Navarrete, Emiliana D’Oria and Juan J. Novoa
555-561	Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study	Angelika Baranowska, Berta Fernández and Andrzej J. Sadlej
563-567	An ab initio study of the proton transfer and tautomerization processes in hydroxycarbene	Ibon Alkorta and José Elguero
569-577	A variational transition state theory description of periselectivity effects on cycloadditions of ketenes with cyclopentadiene	Juan Manuel Ramírez-Anguita, Ricard Gelabert, Àngels González-Lafont, Miquel Moreno and José M. Lluch
579-592	The reaction between HO and (H₂O)_n (n = 1, 3) clusters: reaction mechanisms and tunneling effects	Javier Gonzalez, Marc Caballero, Antoni Aguilar-Mogas, Miquel Torrent-Sucarrat and Ramon Crehuet, et al.
593-599	A molecular mechanism for direct generation of nitric oxide, peroxynitrite and superoxide in the reaction of nitroglycerin with a cysteil-cysteine derivative	Juan Soto, Francisco J. Avila, Juan C. Otero, Daniel Peláez and Juan F. Arenas
601-607	Molecular mechanism of chorismate mutase activity of promiscuos MbtI	Silvia Ferrer, Sergio Martí, Juan Andrés, Vicent Moliner and Iñaki Tuñón, et al.
609-618	Theoretical study of the C–F bond activation in methyl fluoride by alkaline-earth metal monocations	Adrián Varela-Álvarez, José Ángel Sordo, Pilar Redondo, Antonio Largo and Carmen Barrientos, et al.
619-626	On the mechanism of the N-glycosydic bond hydrolysis of 2′-deoxyguanosine: insights from first principles calculations	R. Rios-Font, J. Bertran, M. Sodupe and L. Rodríguez-Santiago
627-638	Comparative study of the hydrolysis of a third- and a first-generation platinum anticancer complexes	Andrea Melchior, Enrique Sánchez Marcos, Rafael R. Pappalardo and José M. Martínez
639-646	The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling	Maria Besora, Ataualpa A. C. Braga, Gregori Ujaque, Feliu Maseras and Agustí Lledós
647-661	Performance of density functional theory on homogeneous gold catalysis	Olalla Nieto Faza, Roi Álvarez Rodríguez and Carlos Silva López
663-673	A density functional theory study of the ‘mythic’ Lindlar hydrogenation catalyst	M. García-Mota, J. Gómez-Díaz, G. Novell-Leruth, C. Vargas-Fuentes and L. Bellarosa, et al.
675-681	Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation	Alberto Roldán, Josep M. Ricart and Francesc Illas
683-694	DFT and kinetics study of O/O₂ mixtures reacting over a graphite (0001) basal surface	Víctor Morón, Pablo Gamallo and Ramón Sayós
695-703	Influence of the sodium and calcium non-framework cations on the adsorption of hexane isomers in zeolite BEA	Elena García-Pérez, Patrick S. Barcia, José A. C. Silva, Alirio E. Rodrigues and Sofía Calero
705-711	On the photoproduction of DNA/RNA cyclobutane pyrimidine dimers	Israel González-Ramírez, Daniel Roca-Sanjuán, Teresa Climent, Juan José Serrano-Pérez and Manuela Merchán, et al.
713-725	Understanding the differences in photochemical properties of substituted aminopyrimidines	Mireia Segado, Maria-Angels Carvajal, Isabel Gómez and Mar Reguero
727-734	On the anomaly of the quasiclassical product distributions of the OH +CO ®	735-742	Probing vibrational wave packets in molecular excited states	Alberto González-Castrillo, Jhon Fredy Pérez-Torres, Alicia Palacios and Fernando Martín
743-755	Kinetics and dynamics study of the H + CCl₄ → HCl(v′, j′) + CCl₃ reaction	J. Espinosa-García, C. Rangel, M. Monge-Palacios and J. C. Corchado
757-767	A 3D-analysis of the Cl⁻–benzene dimer solvation by Ar atoms	F. Huarte-Larrañaga, A. Aguilar, J. M. Lucas and M. Albertí
769-782	Vibrational dynamics of polyatomic molecules in solution: assignment, time evolution and mixing of instantaneous normal modes	Adrián Kalstein, Sebastián Fernández-Alberti, Adolfo Bastida, Miguel Angel Soler and Marwa H. Farag, et al.
783-793	Theoretical study of the role of solvent Stark effect in electron transitions	M. Elena Martín, M. Luz Sánchez, José C. Corchado, Aurora Muñoz-Losa and Ignacio Fdez. Galván, et al.
795-805	Diffusion in macromolecular crowded media: Monte Carlo simulation of obstructed diffusion vs. FRAP experiments	Eudald Vilaseca, Isabel Pastor, Adriana Isvoran, Sergio Madurga and Josep-Lluís Garcés, et al.
807-823	Predicting binding energies of CDK6 inhibitors in the hit-to-lead process	Laura Delgado-Soler, Javier Ariñez-Soriano, José M. Granadino-Roldán and Jaime Rubio-Martinez
825-833	An efficient implementation of a QM–MM method in SIESTA	Carlos F. Sanz-Navarro, Rogeli Grima, Alberto García, Edgar A. Bea and Alejandro Soba, et al.

Volume 129, Number 1 / May 2011

1	Editorial	Christopher J. Cramer and Donald G. Truhlar
3-13	Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential	Hannah R. Leverentz, Jiali Gao and Donald G. Truhlar
15-30	The effect of local approximations on first-order properties from expectation-value coupled cluster theory	Tatiana Korona
31-43	Modeling quantum vibrational excitations in condensed-phase molecular systems	Andrea Amadei, Isabella Daidone, Laura Zanetti-Polzi and Massimiliano Aschi
45-51	Determination of the charge transport abilities of polymorphs [C₆F₅Cu]₂(4,4′-bipy) with different interactions: a density functional theoretical investigation	Fei Yu, Guochun Yang, Shuixing Wu, Yun Geng and Zhongmin Su
53-61	Electronic spectrum of F₂CO: theoretical calculations of vertical excitation energies and intensities	C. Lavín, A. M. Velasco, I. Martín, J. V. Pitarch-Ruíz and A. M. J. Sánchez de Merás, et al.
63-71	Theoretical design study on photophysical property of the organoboron quinolate derivatives	Lu-Yi Zou, Ai-Min Ren, Xue-Qin Ran, Xue-Feng Ren and Ji-Kang Feng
73-84	Hydrogen abstraction reactions of OH radicals with CF₂ClCClXH (X = F, Cl) and CFCl₂CClXH (X = F, Cl): a mechanistic and kinetic study	Li Wang, Yuan Zhao and Jinglai Zhang
85-92	Theoretical study of phenol adsorption on the (8, 0) silicon carbide nanotube	Jing-xiang Zhao, Bo Gao, Qing-hai Cai, Xiao-guang Wang and Xuan-zhang Wang
93-103	Reduction mechanism in class A methionine sulfoxide reductases: a theoretical chemistry investigation	E. Thiriot, G. Monard, S. Boschi-Muller, G. Branlant and M. F. Ruiz-López
105-118	A computational study of the radical–radical reaction of O(³P) + C₂H₅ with comparisons to gas-phase kinetics and crossed-beam experiments	Se-Hee Jung, Yong-Pal Park, Kyoo-Weon Kang, Min-Jin Park and Jong-Ho Choi
119-129	Theoretical insights into the catalytic mechanism of β-hexosaminidase	Óscar Passos, Pedro Alexandrino Fernandes and Maria João Ramos

Volume 129, Number 2 / May 2011

131-139	Structure and electronic properties of tris(4-hydroxy-1,5-naphthyridinato) aluminum (AlND3) and its methyl derivatives: a theoretical study	J. Laxmikanth Rao and K. Bhanuprakash
141-150	Coalescence of metastable states in chemical reactions: double poles of the scattering matrix and exceptional points	Simonetta Cavalli and Dario De Fazio
151-160	Stability criterion for organic ferromagnetism	Masashi Hatanaka
161-172	The elusive excited states of bithiophene: a CASPT2 detective story	Marcin Andrzejak and Henryk A. Witek
173-179	Stereo-dynamics study of O + HCl → OH + Cl reaction on the ³A″, ³A′, and ¹A′ states	Mei Hua Ge and Yu Jun Zheng
181-197	Picture change error correction in the radial distributions of canonical orbital densities and total electron density of radon atom: the effect of the size of nucleus and the basis set limit	Lukáš Bučinský, Stanislav Biskupič and Dylan Jayatilaka
199-208	Computational studies of the interactions of I⁻ and I₃⁻ with TiO₂ clusters: implications for dye-sensitized solar cells	Abu Md. Asaduzzaman and Georg Schreckenbach
209-217	On the possible catalytic role of a single water molecule in the acetone + OH gas phase reaction: a theoretical pseudo-second-order kinetics study	Cristina Iuga, J. Raul Alvarez-Idaboy and Annik Vivier-Bunge
219-227	Coupled cluster, B2PLYP and M06-2X investigation of the thermochemistry of five-membered nitrogen containing heterocycles, furan, and thiophene	Pablo A. Denis
229-234	Theoretical study of UV-Vis light absorption of some impurities in alkylbenzene type liquid scintillator solvents	Pin-Wen Huang, Hui-Ying Cao, Ming Qi, Pi-Yi Li and Zai-Wei Fu, et al.
235-245	Atoms in molecules: beyond Born–Oppenheimer paradigm	Mohammad Goli and Shant Shahbazian
247-255	The influence of thienyl-S,S-dioxidation on the photoluminescence and charge transport properties of dithienothiophenes: a theoretical study	Yun Geng, Haibin Li, Shuixing Wu, Yuai Duan and Zhongmin Su, et al.
257-270	Tuning the electronic structures and optical properties of fluorene-based donor–acceptor copolymers by changing the acceptors: a theoretical study	Yanling Wang, Qiang Peng, Qiufei Hou, Kun Zhao and Ying Liang, et al.

Volume 129, Numbers 3-5 / June 2011

271-289	Editorial
291-301	Computational characterization of organic photovoltaic devices	Yuan Shang, Qikai Li, Lingyi Meng, Dong Wang and Zhigang Shuai
303-312	DFT studies of reductive elimination, C–H activation and β-hydride elimination in alkyl and aryl palladium amine complexes	Christopher Ryan, Alexandra K. de K. Lewis, Stephen Caddick and Nikolas Kaltsoyannis
313-324	Nuclear magnetic resonance parameters in water dimer	Teemu S. Pennanen, Perttu Lantto, Mikko Hakala and Juha Vaara
325-330	NMR shielding constants in hydrogen molecule isotopomers	Michał Jaszuński, Grzegorz Łach and Krzysztof Strasburger
331-342	Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations	Michael Seth, Grzegorz Mazur and Tom Ziegler
343-347	Spin–orbit ab initio study of two low-lying states of chloroiodomethane cation	Joonghan Kim, Hyotcherl Ihee and Yoon Sup Lee
349-358	Calculated tautomeric equilibria and X-ray structures of 2-substituted N-methoxy-9-methyl-9H-purin-6-amines	Lise-Lotte Gundersen, Carl Henrik Görbitz, Liina Neier, Heidi Roggen and Toomas Tamm
359-366	Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination via NMR spectroscopy	Gabriel I. Pagola, Marta B. Ferraro, Stefano Pelloni, Paolo Lazzeretti and Stephan P. A. Sauer
367-379	Improved valence basis sets for divalent lanthanide 4f-in-core pseudopotentials	Michael Hülsen, Michael Dolg, Pascal Link and Uwe Ruschewitz
381-387	Theoretical study of the interaction between Pt(0) and MPH₃⁺ fragments in complexes of the [Pt₃ (μ-CO)₃(PH₃)₃]–MPH₃⁺ (M = Cu⁺, Au⁺, Ag⁺) type	Daniela Donoso and Fernando Mendizabal
389-399	Bonding in cationic MOH
401-407	On the stability and lifetime of GaO²⁺ in the gas phase	Inés Corral, Alicia Palacios and Manuel Yáñez
409-412	The nuclear quadrupole moments of ^{191,193,195,197}Pb and ¹³⁹La	Igor Itkin, Ephraim Eliav and Uzi Kaldor
413-422	Structural and electronic trends among group 15 polyhedral fullerenes	Antti J. Karttunen, Mikko Linnolahti and Tapani A. Pakkanen
423-436	Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations	Qiming Sun, Wenjian Liu and Werner Kutzelnigg
437-445	Electric multipole moments, polarizability, and hyperpolarizability of xenon dihydride (HXeH)	George Maroulis
447-452	Theoretical study of the bent U(η⁸-C₈H₈)₂(CN)⁻ complex	Carine Clavaguéra and Jean-Pierre Dognon
453-466	Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches	Jochen Autschbach and Benjamin Pritchard
467-481	Geometries, electronic structures, and excited states of UN₂, NUO⁺, and UO
483-494	Relativistic effects on the shielding of SnH₂XY and PbH₂XY (X, Y = F, Cl, Br and I) heavy atom–containing molecules	Juan I. Melo, Alejandro Maldonado and Gustavo A. Aucar
495-505	Are MCDF calculations 101% correct in the super-heavy elements range?	Paul Indelicato, Jacek Bieroń and Per Jönsson
507-515	Cyclic dimers of tetrafluorobutatriene	Christian Ehm and Dieter Lentz
517-525	The symmetrized random matrix approach, an efficient method to obtain relativistic molecular symmetry adapted functions	Daoling Peng and Kimihiko Hirao
527-543	Quantitative vibronic coupling calculations: the formyloxyl radical	Kerstin Klein, Etienne Garand, Takatoshi Ichino, Daniel M. Neumark and Jürgen Gauss, et al.
545-554	Ab initio theoretical study of luminescence properties of Pr³⁺-doped Lu₂O₃	José Luis Pascual, Zoila Barandiarán and Luis Seijo
555-559	Effect of electron correlation on the Pa atom energy levels and electron coupling	Michael K. Mrozik and Russell M. Pitzer
561-566	Relativistic effects in low-lying electronic states of iron	Lukáš Demovič, Vladimir Kellö and Miroslav Urban
567-574	Relativistic free complement method for correctly solving the Dirac equation with the applications to hydrogen isoelectronic atoms	Hiroyuki Nakashima and Hiroshi Nakatsuji
575-592	Hydration of gas-phase ytterbium ion complexes studied by experiment and theory	Philip X. Rutkowski, Maria C. Michelini, Travis H. Bray, Nino Russo and Joaquim Marçalo, et al.
593-602	Basicity of bisperhalophenyl aurates toward closed-shell metal ions: metallophilicity and additional interactions	José M. López-de-Luzuriaga, Miguel Monge, M. Elena Olmos, María Rodríguez-Castillo and Antonio Laguna, et al.
603-613	Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 6d elements Rf–Cn	Kenneth G. Dyall
615-623	Divalent Pb(0) compounds	Nozomi Takagi and Gernot Frenking
625-630	Attractive interaction between transition-metal atom impurities and vacancies in graphene: a first-principles study	A. V. Krasheninnikov and R. M. Nieminen
631-650	Mössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercury	Stefan Knecht, Samuel Fux, Robert van Meer, Lucas Visscher and Markus Reiher, et al.
651-656	Accurate potential energy curves for the group 12 dimers Zn₂, Cd₂, and Hg₂	Elke Pahl, Detlev Figgen, Anastasia Borschevsky, Kirk A. Peterson and Peter Schwerdtfeger
657-666	How accurate are electronic structure methods for actinoid chemistry?	Boris B. Averkiev, Manjeera Mantina, Rosendo Valero, Ivan Infante and Attila Kovacs, et al.
667-676	Is rhodium tetroxide in the formal oxidation state VIII stable? a quantum chemical and matrix isolation investigation of rhodium oxides	Yu Gong, Mingfei Zhou, Lester Andrews, Tobias Schlöder and Sebastian Riedel
677-684	Simulations of ¹²⁹Xe NMR chemical shift of atomic xenon dissolved in liquid benzene	Stanislav Standara, Petr Kulhánek, Radek Marek, Jan Horníček and Petr Bouř, et al.
685-699	Relativistic four-component calculations of Buckingham birefringence using London atomic orbitals	Radovan Bast, Kenneth Ruud, Antonio Rizzo and Trygve Helgaker
701-713	Theoretical investigation of photoelectron spectra and magnetically induced current densities in ring-shaped transition-metal oxides	Heike Fliegl, Olli Lehtonen, Ying-Chan Lin, Michael Patzschke and Dage Sundholm
715-725	Assessment of higher-order spin–orbit effects on electronic g-tensors of d¹ transition-metal complexes by relativistic two- and four-component methods	Peter Hrobárik, Michal Repiský, Stanislav Komorovský, Veronika Hrobáriková and Martin Kaupp

Volume 129, Number 6 / August 2011

727-746	Thermodynamic limit and size-consistent design	So Hirata
747-756	An atomistic model for simulations of nilotinib and nilotinib/kinase binding	Najl V. Valeyev and Alexey Aleksandrov
757-769	Activation of carboplatin by chloride ions: a theoretical investigation	Antonella Ciancetta, Cecilia Coletti, Alessandro Marrone and Nazzareno Re
771-780	Computational study on the reaction of CH₃SCH₂CH₃ with OH radical: mechanism and enthalpy of formation	Jia Cao, Wenliang Wang, Yue Zhang, Weina Wang and Tianlei Zhang, et al.
781-791	QM/MM study on catalytic mechanism of aspartate racemase from Pyrococcus horikoshii OT3	Chenghua Zhang, Yong Guo and Ying Xue
793-801	Electronic spectra of the linear cationic chains NC_2nN⁺ (n = 1–7): an ab initio study	Yuan Zhao, Jia Guo and Jinglai Zhang
803-821	Exploration of cyclopropyl radical ring opening to allyl radical by Newton trajectories: importance of valley-ridge inflection points to understand the topography	Wolfgang Quapp, Josep Maria Bofill and Antoni Aguilar-Mogas
823-832	Theoretical study on the reaction of hydrogen atoms with aniline	Marwan Batiha, Mohammednoor Altarawneh, Abdullah Alsofi, Mohammad Al-Harahsheh and Ibrahem Altarawneh, et al.
833-845	Theoretical study on photophysical properties of 2,1,3-benzothiadiazole-based star-shaped molecules	Ying-Fang Liu, Xue-Feng Ren, Lu-Yi Zou, Ai-Min Ren and Ji-Kang Feng, et al.
847-857	DFT study of structure–properties correlations in [MnTPP][TCNE] quasi-one-dimensional molecular magnets	Corneliu I. Oprea, Fanica Cimpoesu, Petre Panait, Bogdan Frecuş and Marilena Ferbinteanu, et al.

Volume 130, Number 1 / September 2011

1-13	Avoiding gas-phase calculations in theoretical pK_a predictions	Rodrigo Casasnovas, David Fernández, Joaquín Ortega-Castro, Juan Frau and Josefa Donoso, et al.
15-25	On the catalytic mechanism of Pt
27-36	Measuring electron sharing between atoms in first-principle simulations	Giovanni La Penna, Sara Furlan and Miquel Solà
37-50	Theoretical investigation of one- and two-photon spectra of pyrazabole chromophores	Xiao-Ting Liu, Lu-Yi Zou, Ai-Min Ren, Jing-Fu Guo and Ying Sun, et al.
51-60	Mechanism and kinetics of the hydroxyl and hydroperoxyl radical scavenging activity of N-acetylcysteine amide	Annia Galano
61-68	A theoretical study on magnesium ion–selective two-photon fluorescent probe based on benzo [h] chromene derivatives	Yang Zhao, Ai-Min Ren, Lu-Yi Zou, Jing-Fu Guo and Ji-Kang Feng
69-82	Microscopic binding of butyrylcholinesterase with quinazolinimine derivatives and the structure–activity correlation	Mohamed Diwan M. AbdulHameed, Junjun Liu, Yongmei Pan, Lei Fang and Carlos Silva-Rivera, et al.
83-93	Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules	Mohammadhasan Dinpajooh, Samuel J. Keasler, Donald G. Truhlar and J. Ilja Siepmann
95-101	Spectroscopy and dissociation of I₂–Rg (Rg = Kr and Xe) van der Waals complexes	Srimanta Pakhira and Abhijit K. Das
103-114	Structural and electronic properties of tungsten trioxides: from cluster to solid surface	Hua Jin, Jia Zhu, Jianming Hu, Yi Li and Yongfan Zhang, et al.
115-125	Theoretical study on the reactions of trimethylsilane with chlorine and bromine atoms	Yuan Zhang, Hui Zhang, Jing-Yao Liu, Xue-Mei Duan and Ze-Sheng Li
127	Erratum to: Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination via NMR spectroscopy	Gabriel I. Pagola, Marta B. Ferraro, Stefano Pelloni, Paolo Lazzeretti and Stephan P. A. Sauer

Volume 130, Numbers 2-3 / October 2011

129-152	A Festschrift in honor of Shigeru Nagase	Zdenek Slanina, Gernot Frenking, Peter Pulay and Shigeyoshi Sakaki
153-160	An examination of density functionals on aldol, Mannich and α-aminoxylation reaction enthalpy calculations	Raman K. Singh, Takao Tsuneda and Kimihiko Hirao
161-173	Photophysical properties and vibrational structure of ladder-type penta p-phenylene and carbazole derivatives based on SAC-CI calculations	Potjaman Poolmee, Masahiro Ehara and Hiroshi Nakatsuji
175-185	Theoretical study of the excited states and the redox potentials of unusually distorted β-trifluoromethylporphycene	Jun-ya Hasegawa and Kenji Matsuda
187-195	An analysis of the role of the Born--Oppenheimer approximation in calculating rotational--vibrational interactions in molecules	Brian T. Sutcliffe
197-207	The role of the heteroatom (X = Si^IV, P^V, and S^VI) on the reactivity of {γ-[(H₂O)Ru^III(μ-OH)₂Ru^III(H₂O)][Xⁿ⁺W₁₀O₃₆]}⁽⁸⁻ⁿ⁾⁻ with the O₂ molecule	Aleksey E. Kuznetsov, Yurii V. Geletii, Craig L. Hill, Keiji Morokuma and Djamaladdin G. Musaev
209-213	First-principles studies on doped graphene as anode materials in lithium-ion batteries	D. H. Wu, Y. F. Li and Z. Zhou
215-226	Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous solution	Norio Takenaka, Yukichi Kitamura, Yoshiyuki Koyano, Toshio Asada and Masataka Nagaoka
227-236	Theoretical studies on a new pattern of laser-driven systems: towards elucidation of direct photo-injection in dye-sensitized solar cells	Kenji Mishima, Hiroshi Segawa and Koichi Yamashita
237-250	Inverted-sandwich-type and open-lantern-type dinuclear transition metal complexes: theoretical study of chemical bonds by electronic stress tensor	Kazuhide Ichikawa, Ayumu Wagatsuma, Yusaku I. Kurokawa, Shigeyoshi Sakaki and Akitomo Tachibana
251-260	Assessment of theoretical procedures for hydrogen-atom abstraction by chlorine, and related reactions	Bun Chan and Leo Radom
261-268	The effects of orbital interactions on the geometries of some annelated benzenes	Xiaoguang Bao, David A. Hrovat and Weston Thatcher Borden
269-277	Structures and bonding situation of Pb₂X₂ (X = H, F, Cl, Br and I)	Taka Shimizu and Gernot Frenking
279-297	Quantum chemical studies on the role of water microsolvation in interactions between group 12 metal species (Hg²⁺, Cd²⁺, and Zn²⁺) and neutral and deprotonated cysteines	Seiji Mori, Takahiro Endoh, Yuki Yaguchi, Yuuhei Shimizu and Takayoshi Kishi, et al.
299-304	Solvent effect on (2,2,6,6-Tetramethylpiperidine-1-yl)oxyl (TEMPO): a RISM-SCF-SEDD study	Marvin Jose F. Fernandez and Hirofumi Sato
305-315	A significant role of the totally symmetric valley-ridge inflection point in the bifurcating reaction pathway	Yu Harabuchi and Tetsuya Taketsugu
317-321	MPI/OpenMP hybrid parallel implementation of second-order Møller–Plesset perturbation theory using numerical quadratures	Kazuya Ishimura and Seiichiro Ten-no
323-331	DFT and ONIOM study on the alkylation of the lithium enolate in solution: microsolvation cluster models for CH₂=CHOLi + CH₃Cl + (THF)_0–6	Kaori Ando and Keiji Morokuma
333-339	Adsorption of catechol on a wet silica surface: density functional theory study	Shabeer Ahmad Mian, Xingfa Gao, Shigeru Nagase and Joonkyung Jang
341-352	What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H₂O)_n (n = 1–10)	Fengyu Li, Lu Wang, Jijun Zhao, John Rui-Hua Xie and Kevin E. Riley, et al.
353-359	Negative rectification and negative differential resistance in nanoscale single-walled carbon nanotube p-n junctions	Lili Yu, Xin Yan, Hong Li, Rui Qin and Guangfu Luo, et al.
361-369	Self-interaction artifacts on structural features of uranyl monohydroxide from Kohn–Sham calculations	Raghunathan Ramakrishnan, Alexei V. Matveev, Sven Krüger and Notker Rösch
371-383	Ab initio MO and DFT study for the isomerisation of bicyclo[1.1.0]tetrasilane and the germanium analogues	Y. Konno, T. Kudo and S. Sakai
385-391	Nuclear quantum effect on the hydrogen-bonded structure of guanine–cytosine pair	Masashi Daido, Akihito Koizumi, Motoyuki Shiga and Masanori Tachikawa
393-400	Unsaturation in homoleptic tetranuclear iridium carbonyls: a comparison of density functional theory with the MP2 method in metal cluster structures	Qing Kui Chi, Qian-shu Li, Yaoming Xie, R. Bruce King and Henry F. Schaefer III
401-410	An MD simulation of the decoy action of Epstein–Barr virus LMP1 protein mimicking the CD40 interaction with TRAF3	Wilfredo Credo Chung and Toshimasa Ishida
411-417	Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and application	Takeshi Yoshikawa, Masato Kobayashi and Hiromi Nakai
419-427	A benchmark quantum chemical study of the stacking interaction between larger polycondensed aromatic hydrocarbons	Tomasz Janowski and Peter Pulay
429-438	Role of hydrogen bonds in acid-catalyzed hydrolyses of esters	Shinichi Yamabe, Takeshi Fukuda and Misao Ishii
439-448	QM/MM investigation of the degradation mechanism of the electron-transporting layer	Toshio Asada, Kenichi Ohta, Takeshi Matsushita and Shiro Koseki
449-453	Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method	Michio Katouda
455-462	High-pressure transitions in bulk mercury: a density functional study	S. Biering and P. Schwerdtfeger
463-473	Facial dissociations of water molecules on the outside and inside of armchair single-walled silicon nanotubes: theoretical predictions from multilayer quantum chemical calculations	Yong Wang, Guoyong Fang, Jing Ma and Yuansheng Jiang
475-482	Binding energy of gas molecule with two pyrazine molecules as organic linker in metal–organic framework: its theoretical evaluation and understanding of determining factors	Milind M. Deshmukh and Shigeyoshi Sakaki
483-489	Tuning graphene nanoribbon field effect transistors via controlling doping level	Lu Wang, Jiaxin Zheng, Jing Zhou, Rui Qin and Hong Li, et al.
491-500	“Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach	Anuja P. Rahalkar, Brijesh K. Mishra, V. Ramanathan and Shridhar R. Gadre
501-505	Projector Monte Carlo method based on Slater determinants: a new sampling method for singlet state calculations	Yuhki Ohtsuka and Shigeru Nagase
507-513	The concerted and stepwise chemisorption mechanisms of isothiazole and thiazole on Si(100)−2 × 1 surface	Manik Kumer Ghosh and Cheol Ho Choi
515-530	Higher-order correlated calculations based on fragment molecular orbital scheme	Yuji Mochizuki, Katsumi Yamashita, Tatsuya Nakano, Yoshio Okiyama and Kaori Fukuzawa, et al.
531-542	Electronic stress tensor analysis of hydrogenated palladium clusters	Kazuhide Ichikawa, Ayumu Wagatsuma, Paweł Szarek, Chenggang Zhou and Hansong Cheng, et al.
543-548	Water trimer cation	Han Myoung Lee and Kwang S. Kim
549-554	Calculated relative yields for Sc₂S@C₈₂ and Y₂S@C₈₂	Zdeněk Slanina, Filip Uhlík, Shyi-Long Lee, Naomi Mizorogi and Takeshi Akasaka, et al.
555-561	Understanding properties of copoly(arylene ether nitrile)s high-performance polymer electrolyte membranes for fuel cells from molecular dynamics simulations	Takahiro Ohkubo, Yasuhiko Iwadate, Yu Seung Kim, Neil Henson and Yoong-Kee Choe
563-570	Theoretical study of the V(⁴F) + NO(²Π_r) → VO(⁴Σ⁻) + N(⁴S°) reaction compared with the Sc(²D) and Ti(³F) cases	Dong-ki Lee, Young Choon Park, Yoon Sup Lee and Gwang-Hi Jeung

Volume 130, Numbers 4-6 / December 2011

571-574	A Festschrift in honor of Akira Imamura’s 77th birthday, his recent retirement, and his many contributions to theoretical chemistry	Karl James Jalkanen and Yuriko Aoki
575-593	Akira Imamura: a scientific memoir (1950–2011)	Akira Imamura
595-608	Highly accurate O(N) method for delocalized systems	Yuriko Aoki, Oleksandr Loboda, Kai Liu, Marcin A. Makowski and Feng Long Gu
609-632	Thermo-dynamical contours of electronic-vibrational spectra simulated using the statistical quantum–mechanical methods	Vladimir Pomogaev, Anna Pomogaeva, Pavel Avramov, K. J. Jalkanen and Sergey Kachin
633-644	An improved algorithm for the normalized elimination of the small-component method	Wenli Zou, Michael Filatov and Dieter Cremer
645-669	An application of double exponential formula to radial quadrature grid in density functional calculation	Masaki Mitani
671-678	Mixing parameters for geometry optimization using the Hamiltonian algorithm	Hiroyuki Teramae, Takayoshi Ishimoto and Umpei Nagashima
679-685	Analytical optimization of orbital exponents in Gaussian-type functions for molecular systems based on MCSCF and MP2 levels of fully variational molecular orbital method	Naoto Shimizu, Takayoshi Ishimoto and Masanori Tachikawa
687-700	On the dipolar electric field response of large systems	Michael Springborg and Bernard Kirtman
701-709	Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method	Tsuguki Touma, Masato Kobayashi and Hiromi Nakai
711-724	(Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers	Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda and Yasuteru Shigeta, et al.
725-726	Erratum to: (Hyper)polarizability density analysis for open-shell molecular systems based on natural orbitals and occupation numbers	Masayoshi Nakano, Hitoshi Fukui, Takuya Minami, Kyohei Yoneda and Yasuteru Shigeta, et al.
727-737	Alkali metal doping effect on static first hyperpolarizabilities of PMI chains	Ling Zhi Kang, Talgat Inerbaev, Bernard Kirtman and Feng Long Gu
739-748	Singlet–triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results	Toru Saito, Satomichi Nishihara, Shusuke Yamanaka, Yasutaka Kitagawa and Takashi Kawakami, et al.
749-763	Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules	Toru Saito, Satomichi Nishihara, Shusuke Yamanaka, Yasutaka Kitagawa and Takashi Kawakami, et al.
765-774	Orbital views of the electron transport through heterocyclic aromatic hydrocarbons	Xinqian Li, Aleksandar Staykov and Kazunari Yoshizawa
775-788	Molecular orbital concept on spin-flip transport in molecular junctions
789-806	Guidelines proposed for designing organic ferromagnets by using a quantum chemical approach	Shohei Onitsuka and Yuriko Aoki
807-813	Theoretical investigation of hole mobility in 9,10-diphenylanthracene by density functional calculations	Shotaro Watanabe, Yasuyo Shimodo and Kenji Morihashi
815-828	Interference-induced electron- and hole-conduction asymmetry	Sören Wohlthat, Gemma C. Solomon, Noel S. Hush and Jeffrey R. Reimers
829-837	Interaction of Fe³⁺meso-tetrakis (2,6-dichloro-3-sulfonatophenyl) porphyrin with cationic bilayers: magnetic switching of the porphyrin and magnetic induction at the interface	Katia C. U. Mugnol, Marccus V. A. Martins, Edvaldo C. Nascimento, Otaciro R. Nascimento and Frank N. Crespilho, et al.
839-850	A theoretical approach to molecular single-electron transistors	Stine T. Olsen, Thorsten Hansen and Kurt V. Mikkelsen
851-857	An examination of density functional theories on isomerization energy calculations of organic molecules	Jong-Won Song, Takao Tsuneda, Takeshi Sato and Kimihiko Hirao
859-870	The nature of base stacking: a Monte Carlo study	Vladimir V. Dailidonis, Victor I. Danilov, Herbert A. Früchtl and Tanja van Mourik
871-881	Theoretical study of formation of ion pairs in (NH₃·HCl)(H₂O)₆ and (NH₃·HF)(H₂O)₆	Roger L. DeKock, Benjamin M. Brandsen and John R. Strikwerda
883-889	A B3LYP investigation of the conformational and environmental sensitivity of carbon–deuterium frequencies of aryl-perdeuterated phenylalanine and tryptophan	Alyssa S. Hickert, Andrew C. Durgan, Duncan A. Patton, Samantha A. Blake and Matthew E. Cremeens
891-900	An unsymmetrical behavior of reactant units in the Kolbe–Schmitt reaction	Shinichi Yamabe and Shoko Yamazaki
901-907	The [2 + 2 + 2] mechanisms of trimerization of three ethynes and monosilaethylenes
909-918	A computational study on the relationship between formation and electrolytic dissociation of carbonic acid	Shinichi Yamabe and Nao Kawagishi
919-938	Conformational study of the structure of free 12-thiacrown-4 and some of its cation metal complexes	Nada I. Al-Badri, Nada A. Al-Jallal and Adel A. El-Azhary
939-953	DFT studies of cation binding by β-cyclodextrin	Anna Stachowicz, Anna Styrcz, Jacek Korchowiec, Ali Modaressi and Marek Rogalski
955-963	Computational study on the partial dechlorination of the pesticide chloropicrin by sulfur species	Oscar N. Ventura, Patricia Saenz-Méndez and Fiorentina Bottinelli
965-979	A quantum mechanical study of bioactive 3-chloro-2,5-dihydroxybenzyl alcohol through substitutions	Anoja Pushpamali Wickrama Arachchilage, Yong Wang and Feng Wang
981-990	Biradical processes in reactions between benzyne and tropone	Shinichi Yamabe, Tsutomu Minato, Teruyuki Watanabe and Takahisa Machiguchi
991-1000	Effect of non-specificity in shape, size, and dielectric properties on electromagnetic extinction and optical field enhancement from spherical nanolayered metal-dielectric particles	Anil K. Kodali and Rohit Bhargava
1001-1008	Structural and thermodynamic properties of Au_2–20 clusters	Yi Dong, Michael Springborg and Ingolf Warnke
1009-1022	The geometric, energetic, and electronic properties of charged phosphorus-doped silicon clusters, PSi_n⁺/PSi_n⁻ (n = 1–8)	Yu Chang, Guoliang Li, Aimei Gao, Hongyu Chen and Qian-shu Li
1023-1030	D_3h Al₃N: a novel promising ligand for coordination chemistry	Nan Li and Qiong Luo
1031-1038	Density functional theory study on quasi-three-dimensional oxidized platinum surface: phase transition between α-PtO₂-like and β-PtO₂-like structures	Tomomi Shimazaki, Toshiya Suzuki and Momoji Kubo
1039-1042	Isotope effect of proton and deuteron adsorption site on zeolite-templated carbon using path integral molecular dynamics	Kimichi Suzuki, Masanori Tachikawa, Hiroshi Ogawa, Somlak Ittisanronnachai and Hirotomo Nishihara, et al.
1043-1053	Quantum chemical studies of Lindqvist-type polyoxometalates containing late 3d transition metals ([(py)M^IIW₅O₁₈]⁴⁻ (M = Fe, Co, Ni)): M^II–N bonding and second-order nonlinear optical properties	Sha Cong, Li Kai Yan, Shi Zheng Wen, Wei Guan and Zhong Min Su
1055-1059	Role of CH–π interaction energy in self-assembled gear-shaped amphiphile molecules: correlated ab initio molecular orbital and density functional theory study	Jun Koseki, Yukiumi Kita, Shuichi Hiraoka, Umpei Nagashima and Masanori Tachikawa
1061-1069	Influence of polar groups on the wetting properties of vertically aligned multiwalled carbon nanotube surfaces	S. C. Ramos, A. O. Lobo, G. de Vasconcelos, E. F. Antunes and V. J. Trava-Airoldi, et al.
1071-1082	Proposed model for growth preference of plate-like nanohydroxyapatite crystals on superhydrophilic vertically aligned carbon nanotubes by electrodeposition	A. O. Lobo, F. R. Marciano, I. Regiani, S. C. Ramos and J. T. Matsushima, et al.
1083	Erratum to: Proposed model for growth preference of plate-like nanohydroxyapatite crystals on superhydrophilic vertically aligned carbon nanotubes by electrodeposition	A. O. Lobo, F. R. Marciano, I. Regiani, S. C. Ramos and J. T. Matsushima, et al.
1085-1093	Thermodynamic aspects of fibroblastic spreading on diamond-like carbon films containing titanium dioxide nanoparticles	F. R. Marciano, C. C. Wachesk, A. O. Lobo, V. J. Trava-Airoldi and C. Pacheco-Soares, et al.
1095-1103	The close-packed triple helix as a possible new structural motif for collagen	Jakob Bohr and Kasper Olsen
1105-1114	MD simulations of plant hemoglobins: the hexa- to penta-coordinate structural transition	Mariano Andrea Scorciapino, Claire Wallon and Matteo Ceccarelli
1115-1129	Incipient structural and vibrational relaxation process of photolyzed carbonmonoxy myoglobin: statistical analysis by perturbation ensemble molecular dynamics method	Masayoshi Takayanagi and Masataka Nagaoka
1131-1143	Computational analysis of ligand recognition mechanisms by prostaglandin E₂ (subtype 2) and D₂ receptors	Hiromi Daiyasu, Takatsugu Hirokawa, Narutoshi Kamiya and Hiroyuki Toh
1145-1154	Systematic mutational analysis of an ubiquitin ligase (MDM2)-binding peptide: computational studies	Yun Liu, David P. Lane and Chandra S. Verma
1155-1167	The application of condensed matter methods to the study of the conformation and elastic properties of biopolymers and the transport of DNA through cell membranes	C. C. Matthai and N. H. March
1169-1183	Ground-state properties of the retinal molecule: from quantum mechanical to classical mechanical computations of retinal proteins	Ana-Nicoleta Bondar, Michaela Knapp-Mohammady, Sándor Suhai, Stefan Fischer and Jeremy C. Smith
1185-1196	Impact of proximal and distal pocket site-directed mutations on the ferric/ferrous heme redox potential of yeast cytochrome c peroxidase	G. M. Jensen and D. B. Goodin
1197-1202	Antigen–antibody interactions of influenza virus hemagglutinin revealed by the fragment molecular orbital calculation	Akio Yoshioka, Kazutomo Takematsu, Ikuo Kurisaki, Kaori Fukuzawa and Yuji Mochizuki, et al.
1203-1210	A schematic model for energy and charge transfer in the chlorophyll complex	H. G. Bohr and F. B. Malik
1211-1220	A Rheumatoid arthritis study using Raman spectroscopy	C. S. Carvalho, A. A. Martin, A. M. E. Santo, L. E. C. Andrade and M. M. Pinheiro, et al.
1221-1229	Diagnosis of inflammatory lesions by high-wavenumber FT-Raman spectroscopy	Luis Felipe das Chagas e Silva de Carvalho, Érika Tiemi Sato, Janete Dias Almeida and Herculano da Silva Martinho
1231-1238	High-wavenumber FT-Raman spectroscopy for in vivo and ex vivo measurements of breast cancer	A. F. García-Flores, L. Raniero, R. A. Canevari, K. J. Jalkanen and R. A. Bitar, et al.
1239-1247	In and ex vivo breast disease study by Raman spectroscopy	L. Raniero, R. A. Canevari, L. N. Z. Ramalho, F. S. Ramalho and E. A. P. dos Santos, et al.
1249-1260	Spectral unmixing and clustering algorithms for assessment of single cells by Raman microscopic imaging	Martin Hedegaard, Christian Matthäus, Søren Hassing, Christoph Krafft and Max Diem, et al.
1261-1273	Overview of the use of theory to understand infrared and Raman spectra and images of biomolecules: colorectal cancer as an example	J. A. A. C. Piva, J. L. R. Silva, L. Raniero, A. A. Martin and H. G. Bohr, et al.