Volume 113
Main Index

Issue 01

Editorial for January 2009 George C. Schatz p 1 DOI: 10.1021/jp810598t

Ultrafast Intersystem Crossing in a Red Phosphorescent Iridium Complex Gordon J. Hedley, Arvydas Ruseckas and Ifor D. W. Samuel pp 2–4 DOI: 10.1021/jp808944n

Spectroscopy of Photoreactive Systems: Implications for Atmospheric Chemistry Veronica Vaida pp 5–18 DOI: 10.1021/jp806365r

Adaptation to the Edge of Chaos with Random-Wavelet Feedback Timothy Wotherspoon* and Alfred Hbler pp 19–22 DOI: 10.1021/jp804420g

Adiabatic and Nonadiabatic Reaction Pathways of the O(3P) with Propyne Shaolei Zhao, Weiqiang Wu, Hongmei Zhao, Huan Wang, Chunfan Yang, Kunhui Liu and Hongmei Su pp 23–34 DOI: 10.1021/jp8075707

Nonadiabatic Transition in the A-Band Photodissociation of Ethyl Iodide from 294 to 308 nm by Using Velocity Imaging Detection Xiao-Peng Zhang, Wei-Bin Lee and King-Chuen Lin pp 35–39 DOI: 10.1021/jp805118w

Excited-State Ions in Femtosecond Time-Resolved Mass Spectrometry: An Investigation of Highly Excited Chloroamines Nerijus Rusteika, Rasmus Y. Brogaard, Theis I. Sølling, Fedor M. Rudakov and Peter M. Weber pp 40–43 DOI: 10.1021/jp807227e

Dynamic Polar Solvation Is Reported by Fluorescing 4-Aminophthalimide Faithfully Despite H-Bonding Mohsen Sajadi, Thorsten Obernhuber, Sergey A. Kovalenko, Manuel Mosquera, Bernhard Dick and Nikolaus P. Ernsting pp 44–55 DOI: 10.1021/jp807605b Supporting Info

Solvent-Modulated Ground-State Rotamerism and Tautomerism and Excited-State Proton-Transfer Processes in o-Hydroxynaphthylbenzimidazoles Alfonso Brenlla, Flor Rodrguez-Prieto, Manuel Mosquera, Miguel A. Ros and M. Carmen Ros Rodrguez pp 56–67 DOI: 10.1021/jp8076003

Ion and Electron Imaging Study of Isobutanal Photoionization Dynamics Lei Shen, Prashant Chandra Singh, Myunghua Kim, Bailin Zhang and Arthur G. Suits pp 68–74 DOI: 10.1021/jp807911e

Vibrational Energy Dynamics of Glycine, N-Methylacetamide, and Benzoate Anion in Aqueous (D2O) Solution Ying Fang, Shinsuke Shigeto, Nak-Hyun Seong and Dana D. Dlott pp 75–84 DOI: 10.1021/jp8062228

Photodissociation Dynamics of Nitromethane at 226 and 271 nm at Both Nanosecond and Femtosecond Time Scales Y. Q. Guo, A. Bhattacharya and E. R. Bernstein pp 85–96 DOI: 10.1021/jp806230p

Photodissociation Dynamics of 2,5-Dihydroxyacetophenone Yusuke Morisawa, Yuri A. Dyakov, Chien-Ming Tseng, Y. T. Lee and Chi-Kung Ni pp 97–102 DOI: 10.1021/jp806446z

Numerical Simulations of Ultrafast Charge Separation Dynamics from Second Excited State of Directly Linked Zinc−Porphyrin−Imide Dyads and Ensuing Hot Charge Recombination into the First Excited State Vladimir N. Ionkin and Anatoly I. Ivanov pp 103–107 DOI: 10.1021/jp806589m

Effects of a Nonrigid Graphene Surface on the LH Associative Desorption of H Atoms and on the Deexcitation of Nascent H2 Molecules Colliding with Model Walls of Carbonaceous Porous Material D. Bachellerie, M. Sizun, F. Aguillon and V. Sidis pp 108–117 DOI: 10.1021/jp808082b

Conformation-Specific Spectroscopy and Excited State Photophysics of 5-Phenyl-1-pentene Nathan R. Pillsbury and Timothy S. Zwier pp 118–125 DOI: 10.1021/jp806691w

Conformational Isomerization of 5-Phenyl-1-pentene Probed by SEP-Population Transfer Spectroscopy Nathan R. Pillsbury and Timothy S. Zwier pp 126–134 DOI: 10.1021/jp806699e

Development of a Simultaneously Frequency- and Time-Resolved Raman-Induced Kerr Effect Probe Mikhail N. Slipchenko, Benjamin D. Prince, Samuel C. Ducatman and Hans U. Stauffer pp 135–140 DOI: 10.1021/jp804283s

Determination of Arrhenius and Thermodynamic Parameters for the Aqueous Reaction of the Hydroxyl Radical with Lactic Acid Leigh R. Martin, Stephen P. Mezyk and Bruce J. Mincher pp 141–145 DOI: 10.1021/jp806290s

Small-Amplitude and Mixed-Mode pH Oscillations in the Bromate−Sulfite−Ferrocyanide−Aluminum(III) System Klara Kovacs, Marcin Leda, Vladimir K. Vanag and Irving R. Epstein pp 146–156 DOI: 10.1021/jp807840g

Density Functional Theory Study on Sum-Frequency Vibrational Spectroscopy of Arabinose Chiral Solutions Ren-hui Zheng, Wen-mei Wei and Qiang Shi pp 157–164 DOI: 10.1021/jp808228e

Nonimmobilized Enzyme Kinetics That Rely on Laminar Flow Kenichi Yamashita, Masaya Miyazaki, Hiroyuki Nakamura and Hideaki Maeda pp 165–169 DOI: 10.1021/jp808572a Supporting Info

Synthesis, Spectroscopy and Structure of the Parent Furoxan (HCNO)2 Tibor Pasinszki, Balzs Havasi, Balzs Hajgat and Nicholas P. C. Westwood pp 170–176 DOI: 10.1021/jp810066r Supporting Info

Theoretical Studies on Kinetics and Reactivity of the Gas-Phase Addition and H-Abstraction Reactions of Pyridine with Atomic Chlorine Salma Parveen and Asit K. Chandra pp 177–183 DOI: 10.1021/jp805356z Supporting Info

Transient Complex Formation in CO2−Hexafluorobenzene Mixtures: a Combined Raman and ab Initio Investigation M. Besnard, M. Isabel Cabao and Y. Danten pp 184–192 DOI: 10.1021/jp8068267

Structural Analysis and CO2 Chemisorption Study on Nonstoichiometric Lithium Cuprates (Li2+xCuO2+x/2) Luis M. Palacios-Romero, Enrique Lima and Heriberto Pfeiffer pp 193–198 DOI: 10.1021/jp808521f

Infrared Spectra of Mass-Selected Mg+−H2 and Mg+−D2 Complexes Viktoras Dryza, Berwyck L. Poad and Evan J. Bieske pp 199–204 DOI: 10.1021/jp808807r Supporting Info

Dual Excited-State Intramolecular Proton Transfer Reaction in 3-Hydroxy-2-(pyridin-2-yl)-4H-chromen-4-one Chyi-Lin Chen, Chun-Wei Lin, Cheng-Chih Hsieh, Chin-Hung Lai, Gene-Hsiang Lee, Chih-Chieh Wang and Pi-Tai Chou pp 205–214 DOI: 10.1021/jp809072a Supporting Info

State of Water in Supersaturated Nitrate Aerosols Disclosed by the Raman Difference Spectra Li-Jun Zhao, Qing-Xuan Zeng and Yun-Hong Zhang pp 215–220 DOI: 10.1021/jp8084974

Primary Atmospheric Oxidation Mechanism for Toluene Cristian O. Baltaretu, Eben I. Lichtman, Amelia B. Hadler and Matthew J. Elrod pp 221–230 DOI: 10.1021/jp806841t

Products and Kinetics of the Liquid-Phase Reaction of Glyoxal Catalyzed by Ammonium Ions (NH4+) Barbara Nozire, Pawel Dziedzic and Armando Crdova pp 231–237 DOI: 10.1021/jp8078293

The Enthalpies of Formation for Polychlorinated Dibenzofurans with Use of G3XMP2 Model Chemistry and Density Functional Theory Liming Wang and Yi-Liang He pp 238–245 DOI: 10.1021/jp802091z Supporting Info

Modulation of Tris(o-phenylenedioxy)cyclotrisphosphazene (TPP) Properties for Zeolite Use: Effect of π-Conjugation Length and CH/N Heterosubstitution Godefroid Gahungu, Jingping Zhang, Bin Zhang and Theophile Ndikumana pp 246–254 DOI: 10.1021/jp804185r Supporting Info

Charge Transport Parameters and Structural and Electronic Properties of Octathio[8]circulene and Its Plate-like Derivatives Godefroid Gahungu, Jingping Zhang and Thadde Barancira pp 255–262 DOI: 10.1021/jp804986b Supporting Info

Spectroscopic and Theoretical Study of the Dimeric Dicationic Fullerene Complex [(C70)2]2+(Ti3Cl13)−2 Alexey A. Popov, Alexander V. Burtsev, Vladimir M. Senyavin, Lothar Dunsch and Sergey I. Troyanov pp 263–272 DOI: 10.1021/jp805264q Supporting Info

Molecular Structure and Vibrational Spectroscopic Investigation of Secnidazole Using Density Functional Theory Soni Mishra, Deepika Chaturvedi, Poonam Tandon and V. P. Gupta, A. P. Ayala and S. B. Honorato, H. W. Siesler pp 273–281 DOI: 10.1021/jp805399h

Quantum Chemical Modeling of Propene and Butene Epoxidation with Hydrogen Peroxide Angelica Lundin, Itai Panas and Elisabet Ahlberg pp 282–290 DOI: 10.1021/jp805720r

Theoretical Determination of the NMR Spectrum of Liquid Ethanol Piotr Zarzycki and James R. Rustad pp 291–297 DOI: 10.1021/jp805737a Supporting Info

Ab Initio Study on the Oxidation of NCN by OH: Prediction of the Individual and Total Rate Constants R. S. Zhu, Hue M. T. Nguyen and M. C. Lin pp 298–304 DOI: 10.1021/jp805821x Supporting Info

Spectroscopic Identification of the Lithium Ion Transporting Species in LiTFSI-Doped Ionic Liquids Jean-Claude Lassgues, Joseph Grondin, Christian Aupetit and Patrik Johansson pp 305–314 DOI: 10.1021/jp806124w Supporting Info

Asymmetry between Absorption and Photoluminescence Line Shapes of TPD: Spectroscopic Fingerprint of the Twisted Biphenyl Core Reinhard Scholz, Linus Gissln, Cameliu Himcinschi, Igor Vragovi, Eva M. Calzado, Enrique Louis, Emilio San Fabin Maroto and Mara A. Daz-Garca pp 315–324 DOI: 10.1021/jp806939q

Theoretical Studies on the Water-Assisted Hydrolysis of N,N-Dimethyl-N′-(2′,3′-dideoxy-3′-thiacytidine) Formamidine with Three Water Molecules Jie Ying Gao, Yi Zeng, Cheng Hua Zhang and Ying Xue pp 325–331 DOI: 10.1021/jp8069817 Supporting Info

Theoretical Study of the Regioselectivity of [2 + 2] Photocycloaddition Reactions of Acrolein with Olefins Pablo Jaque, Alejandro Toro-Labb, Paul Geerlings and Frank De Proft pp 332–344 DOI: 10.1021/jp807754f

A Comparison of Methods To Predict Solid Phase Heats of Formation of Molecular Energetic Salts Edward F. C. Byrd and Betsy M. Rice pp 345–352 DOI: 10.1021/jp807822e Supporting Info

Overcoming the Inadequacy of X-ray Powder Diffraction in Reliable Hydrogen Location with the Aid of First Principles Calculations: Crystal Structure Determination of Orotaldehyde Monohydrate Leonardo Guidoni, Lorenzo Gontrani, Luigi Bencivenni, Claudia Sadun and Paolo Ballirano pp 353–359 DOI: 10.1021/jp809076t Supporting Info

Does the Incoming Oxygen Atom Influence the Geometries and the Electronic and Magnetic Structures of Con Clusters? Li Liu, Run-Ning Zhao, Ju-Guang Han, Fu-Yi Liu, Guo-Qiang Pan and Liu-Si Sheng pp 360–366 DOI: 10.1021/jp8080244

Issue 02

Rate Constant Rules for the Automated Generation of Gas-Phase Reaction Mechanisms Hans-Heinrich Carstensen and Anthony M. Dean pp 367–380 DOI: 10.1021/jp804939v

Quantum Mechanical Study of the Photoisomerizations of Bicyclo[4,1,0]hept-2-ene (2-Norcarene) Ming-Der Su pp 381–387 DOI: 10.1021/jp803365u Supporting Info

Cluster and Solute Velocity Distributions in Free-Jet Expansions of Supercritical CO2 Silvia De Dea, David R. Miller and Robert E. Continetti pp 388–398 DOI: 10.1021/jp805618z

Solvent Effects on the Conformational Preferences of Serotonin: Serotonin−(H2O)n, n = 1,2 Tracy A. LeGreve, William H. James III and Timothy S. Zwier pp 399–410 DOI: 10.1021/jp807031y

Studies of the Kinetics of Two Parallel Reactions: Ammonia Decomposition and Nitriding of Iron Catalyst Walerian Arabczyk and Rafat Pelka pp 411–416 DOI: 10.1021/jp8079759

Unusual Photophysical Properties of Substituted Carbazoles Ravi M. Adhikari and Douglas C. Neckers pp 417–422 DOI: 10.1021/jp805950v Supporting Info

Experimental Study of the Kinetics of the Reaction of Acetic Acid with Hydroxyl Radicals from 255 to 355 K Yi-wen Huang, Timothy J. Dransfield, Jeremy D. Miller, Ronny D. Rojas, Xavier G. Castillo and James G. Anderson pp 423–430 DOI: 10.1021/jp808627w

Proton Affinity and Zwitterion Stability: New Results from Infrared Spectroscopy and Theory of Cationized Lysine and Analogues in the Gas Phase Matthew F. Bush, Jos Oomens and Evan R. Williams pp 431–438 DOI: 10.1021/jp807470p Supporting Info

Synthesis, Spectroscopy, Crystal Structure, Electrochemistry, and Quantum Chemical and Molecular Dynamics Calculations of a 3-Anilino Difluoroboron Dipyrromethene Dye Wenwu Qin, Volker Leen, Taoufik Rohand, Wim Dehaen, Peter Dedecker, Mark Van der Auweraer, Koen Robeyns, Luc Van Meervelt, David Beljonne, Bernard Van Averbeke, John N. Clifford, Kris Driesen, Koen Binnemans and Nol Boens pp 439–447 DOI: 10.1021/jp8077584 Supporting Info

Conformational Relaxation Paths in Tryptamine Marcel Bhm, Robert Brause, Christoph Jacoby and Michael Schmitt pp 448–455 DOI: 10.1021/jp8087989

Three-Chromophore Excited-State Mixed Valence Ryan M. Hoekstra, Marcelle M. Dibrell, Michael N. Weaver, Stephen F. Nelsen and Jeffrey I. Zink pp 456–463 DOI: 10.1021/jp807940h Supporting Info

Effect of Periodic Replacement of the Heteroatom on the Spectroscopic Properties of Indole and Benzofuran Derivatives Atsuya Muranaka, Shuji Yasuike, Ching-Yuan Liu, Jyoji Kurita, Naoki Kakusawa, Takashi Tsuchiya, Masako Okuda, Nagao Kobayashi, Yotaro Matsumoto, Kengo Yoshida, Daisuke Hashizume and Masanobu Uchiyama pp 464–473 DOI: 10.1021/jp8079843 Supporting Info

Electron Structure of Iron Chalcogenide Clusters {Fe3Q} from AIM and ELF Data: Effect of Hydrogen Atoms on Interatomic Interactions Maxim R. Rizhikov, Svetlana G. Kozlova and Sergei N. Konchenko pp 474–479 DOI: 10.1021/jp805941n

Thermal Stabilities of the Microhydrated Zwitterionic Glycine: A Kinetics and Dynamics Study Shan Xi Tian, Xiang Sun, Rui Cao and Jinlong Yang pp 480–483 DOI: 10.1021/jp8092594 Supporting Info

Theoretical Study of the Electronic Structure of [Tetrathiafulvalene]22+ Dimers and Their Long, Intradimer Multicenter Bonding in Solution and the Solid State Iigo Garcia-Yoldi, Joel S. Miller and Juan J. Novoa pp 484–492 DOI: 10.1021/jp807022h Supporting Info

Adsorption and Reactivity of CO2 on Defective Graphene Sheets Pepa Cabrera-Sanfelix pp 493–498 DOI: 10.1021/jp807087y

Theoretical Characterization of Hydrogen Polyoxides: HOOH, HOOOH, HOOOOH, and HOOO Pablo A. Denis and Fernando R. Ornellas pp 499–506 DOI: 10.1021/jp808795e

Electron Momentum Spectroscopy Study on Valence Electronic Structures of Ethylamine Mi Yan, Xu Shan, Fang Wu, Xuexin Xia, Kedong Wang, Kezun Xu and Xiangjun Chen pp 507–512 DOI: 10.1021/jp808281w

Effects of Basis Set Superposition Error on Optimized Geometries and Complexation Energies of Organo-Alkali Metal Cation Complexes Chang Kon Kim, Hui Zhang, Sung Hoon Yoon, Jongok Won, Myung-Jin Lee and Chan Kyung Kim pp 513–519 DOI: 10.1021/jp802918b Supporting Info

Intramolecular Charge Transfer with the Planarized 4-Cyanofluorazene and Its Flexible Counterpart 4-Cyano-N-phenylpyrrole. Picosecond Fluorescence Decays and Femtosecond Excited-State Absorption Sergey I. Druzhinin, Sergey Kovalenko, Tamara A. Senyushkina, Attila Demeter, Reinhard Machinek, Mathias Noltemeyer and Klaas A. Zachariasse p 520 DOI: 10.1021/jp8103968

Issue 03

Stereodynamics and Outer Valence Ionic States of Ferrocene in Collisional Ionization with a He*(23S) Metastable Atom by Two-Dimensional Penning Ionization Electron Spectroscopy Naoki Kishimoto and Koichi Ohno pp 521–526 DOI: 10.1021/jp805361z

Endohedral Nickel, Palladium, and Platinum Atoms in 10-Vertex Germanium Clusters: Competition between Bicapped Square Antiprismatic and Pentagonal Prismatic Structures R. B. King, I. Silaghi-Dumitrescu and M. M. U pp 527–533 DOI: 10.1021/jp8066074 Supporting Info

Tailoring the Photoluminescence Properties of Ionic Iridium Complexes Rachida Terki, Louis-Philippe Simoneau and Alain Rochefort pp 534–541 DOI: 10.1021/jp8086286

Computational Studies of the Photophysics of Neutral and Zwitterionic Amino Acids in an Aqueous Environment: Tyrosine−(H2O)2 and Tryptophan−(H2O)2 Clusters Andrzej L. Sobolewski, Dorit Shemesh and Wolfgang Domcke pp 542–550 DOI: 10.1021/jp8091754 Supporting Info

Infrared Spectra and Theoretical Calculations for Fe, Ru, and Os Metal Hydrides and Dihydrogen Complexes Xuefeng Wang and Lester Andrews pp 551–563 DOI: 10.1021/jp806845h

Dissociative Photoionization of Methyl Thiocyanate, CH3SCN, in the Proximity of the Sulfur 2p Edge Emiliano Corts, Mauricio F. Erben, Mariana Gerons, Rosana M. Romano and Carlos O. Della Vdova pp 564–572 DOI: 10.1021/jp807230s

Specific Rate Constants k(E) of the Dissociation of the Halobenzene Ions: Analysis by Statistical Unimolecular Rate Theories William Stevens, Blint Sztray, Nicholas Shuman, Tomas Baer and Jürgen Troe pp 573–582 DOI: 10.1021/jp807930k Supporting Info

Flash Pyrolysis of Ethyl, n-Propyl, and Isopropyl Iodides as Monitored by Supersonic Expansion Vacuum Ultraviolet Photoionization Time-of-Flight Mass Spectrometry Kevin H. Weber, Jessy M. Lemieux and Jingsong Zhang pp 583–591 DOI: 10.1021/jp808155a

Gas Phase Reactions of CH3+ with a Series of Homo- and Heterocyclic Molecules L. Dalila Fondren, Nigel G. Adams and Leah Stavish pp 592–598 DOI: 10.1021/jp8091336

Yields of β-Hydroxynitrates and Dihydroxynitrates in Aerosol Formed from OH Radical-Initiated Reactions of Linear Alkenes in the Presence of NOx Aiko Matsunaga and Paul J. Ziemann pp 599–606 DOI: 10.1021/jp807764d Supporting Info

Temperature Scaling Method for Markov Chains Lonnie D. Crosby and Theresa L. Windus pp 607–616 DOI: 10.1021/jp805688j

How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations Pr Sderhjelm and Ulf Ryde pp 617–627 DOI: 10.1021/jp8073514 Supporting Info

Theoretical Study of Hydrogen Abstraction and Sulfur Insertion in the Reaction H2S + S Chenlai (Ryan) Zhou, Karina Sendt and Brian S. Haynes p 628 DOI: 10.1021/jp810800a

Issue 04

Onset of Double Helical Structure in Small-Sized Homoleptic Gold Thiolate Clusters Nan Shao, Yong Pei, Yi Gao and Xiao Cheng Zeng pp 629–632 DOI: 10.1021/jp810447k Supporting Info

Magnetophotoselection in the Spin-Polarized Triplet State Radical-Ion Pair Formed in the Photo-Induced Solvent-Mediated Electron Transfer Reaction from N,N-Diethylaniline to Xanthone in Viscous Solution Asako Ishigaki, Yasuhiro Kobori and Hisao Murai pp 633–638 DOI: 10.1021/jp807088q

Photoionization and Vibrational Spectroscopy of the Aniline−Methanol Clusters Yongjun Hu and Elliot R. Bernstein pp 639–643 DOI: 10.1021/jp807049e

Investigations of Strong Hydrogen Bonding in (ROH)n···FHF− (n = 1, 2 and R = H, CH3, C2H5) Clusters via High-Pressure Mass Spectrometry and Quantum Calculations Robert J. Nieckarz, Nathan Oldridge, Travis D. Fridgen, Guanping P. Li, Ian P. Hamilton and Terry B. McMahon pp 644–652 DOI: 10.1021/jp8071074 Supporting Info

Proton Environment of Reduced Rieske Iron−Sulfur Cluster Probed by Two-Dimensional ESEEM Spectroscopy Derrick R. J. Kolling, Rimma I. Samoilova, Alexander A. Shubin, Antony R. Crofts and Sergei A. Dikanov pp 653–667 DOI: 10.1021/jp806789x Supporting Info

Rotational Spectrum of NSF3 in the Ground and v5 = 1 Vibrational States: Observation of Q-Branch Perturbation-Allowed Transitions with Δ(k − l) = 0, ±3, ±6 and Anomalies in the Rovibrational Structure of the v5 = 1 State Sven Macholl, Heinrich Mder, Hauke Harder, Laurent Marguls, Pascal Dran, Jean Coslou, Jean Demaison and Petr Pracna pp 668–679 DOI: 10.1021/jp807342f Supporting Info

Hydrogen-Bonding Interaction in Molecular Complexes and Clusters of Aerosol Nucleation Precursors Jun Zhao, Alexei Khalizov and Renyi Zhang, Robert McGraw pp 680–689 DOI: 10.1021/jp806693r Supporting Info

Reductive Defluorination of Aqueous Perfluorinated Alkyl Surfactants: Effects of Ionic Headgroup and Chain Length Hyunwoong Park, Chad D. Vecitis, Jie Cheng, Wonyong Choi, Brian T. Mader and Michael R. Hoffmann pp 690–696 DOI: 10.1021/jp807116q

The Pyrolytic Reaction of Ketonic Hydrazones from S-Methyl Dithiocarbazate: A Combined Online GC-MS Pyrolysis and DFT Study Kezhi Jiang, Gaofeng Bian, Huayu Qiu, Yuanjiang Pan and Guoqiao Lai pp 697–706 DOI: 10.1021/jp808273m Supporting Info

Stabilization of Square Planar Silicon: A New Building Block for Conjugated Si-Containing Systems D. Szieberth, M. Takahashi and Y. Kawazoe pp 707–712 DOI: 10.1021/jp806053e

Theoretical Investigation of N-Nitrosodimethylamine Formation from Dimethylamine Nitrosation Catalyzed by Carbonyl Compounds Chun-Lin Lv, Yong Dong Liu and Ru-gang Zhong pp 713–718 DOI: 10.1021/jp8061674 Supporting Info

Computational Methods in Organic Thermochemistry. 4. Enthalpies and Gibbs Energies of Formation of the cis- and trans-Diazenes Douglas Bond pp 719–725 DOI: 10.1021/jp807308u Supporting Info

Theoretical Study of the Cyclometalated Iridium(III) Complexes Used as Chromophores for Organic Light-Emitting Diodes Boris Minaev, Valentina Minaeva and Hans Ågren pp 726–735 DOI: 10.1021/jp807429h

Role of Directed van der Waals Bonded Interactions in the Determination of the Structures of Molecular Arsenate Solids G. V. Gibbs, A. F. Wallace, D. F. Cox, P. M. Dove, R. T. Downs, N. L. Ross and K. M. Rosso pp 736–749 DOI: 10.1021/jp807666b

Diammoniosilane: Computational Prediction of the Thermodynamic Properties of a Potential Chemical Hydrogen Storage System Daniel J. Grant, Anthony J. Arduengo, III and David A. Dixon pp 750–755 DOI: 10.1021/jp807870w Supporting Info

Computational Prediction of Antibody Binding Sites on Tetracycline Antibiotics: Electrostatic Potentials and Average Local Ionization Energies on Molecular Surfaces Pankaj Kulshrestha, N. Sukumar, Jane S. Murray, Rossman F. Giese and Troy D. Wood pp 756–766 DOI: 10.1021/jp8089165 Supporting Info

Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory Lars Goerigk and Stefan Grimme pp 767–776 DOI: 10.1021/jp807366r Supporting Info

Heats of Formation and Bond Energies of the H(3−n)BXn Compounds for (X = F, Cl, Br, I, NH2, OH, and SH) Daniel J. Grant and David A. Dixon pp 777–787 DOI: 10.1021/jp806627r Supporting Info

Comment on “Restricted Geometry Optimization: A Different Way to Estimate Stabilization Energies for Aromatic Molecules of Various Types” Zvonimir B. Maksi pp 788–789 DOI: 10.1021/jp808030d

Semiclassical Treatment of Thermally Activated Electron Transfer in the Intermediate to Strong Electronic Coupling Regime under the Fast Dielectric Relaxation Yi Zhao, Wanzhen Liang and Hiroki Nakamura p 790 DOI: 10.1021/jp810914v

Issue 05

First Principles Study on the Diffusion of Alkali-Metal Ions on the Armchair Single-Wall Nanotubes Jiong Li, Haiming Li, Xianqing Liang, Shuo Zhang, Ting Zhao, Dingguo Xia and Ziyu Wu pp 791–796 DOI: 10.1021/jp8088534

Spectroscopy of Protonated Peptides Assisted by Infrared Multiple Photon Excitation Monia Guidi, Ulrich J. Lorenz, Georgios Papadopoulos, Oleg V. Boyarkin and Thomas R. Rizzo pp 797–799 DOI: 10.1021/jp811243w

Ab Initio Molecular Dynamics Study of the Electronic Structure of Superoxide Radical Anion in Solution Jicun Li, Hua Hou and Baoshan Wang pp 800–804 DOI: 10.1021/jp809270d

Relaxation in the Triplet Manifold of 1-Nitronaphthalene Observed by Transient Absorption Spectroscopy Jimena S. Zugazagoitia, Elisa Collado-Fregoso, Eddy F. Plaza-Medina and Jorge Peon pp 805–810 DOI: 10.1021/jp8087397 Supporting Info

Experimental and Theoretical Exploration of the Initial Steps in the Decomposition of a Model Nitramine Energetic Material: Dimethylnitramine A. Bhattacharya, Y. Q. Guo and E. R. Bernstein pp 811–823 DOI: 10.1021/jp807247t Supporting Info

Structures of Hydrated Li+−Thymine and Li+−Uracil Complexes by IRMPD Spectroscopy in the N−H/O−H Stretching Region Elizabeth A. L. Gillis, Khadijeh Rajabi and Travis D. Fridgen pp 824–832 DOI: 10.1021/jp809993k Supporting Info

Numerical Investigation of Photochemical Behavior in Bromate−1,4-Cyclohexanedione Reactions Nan Li, Yunhong Zhang and Jichang Wang pp 833–838 DOI: 10.1021/jp808093y

Integral Absorption Coefficients of C−H Stretching Bands in IR Spectra of Ethane Adsorbed by Cationic Forms of Y Zeolite I. R. Subbotina, V. B. Kazansky, J. Krhnert and F. C. Jentoft pp 839–844 DOI: 10.1021/jp8086122

Dimeric Complexes of Tryptophan with M2+ Metal Ions Robert C. Dunbar, Jeffrey D. Steill, Nick C. Polfer and Jos Oomens pp 845–851 DOI: 10.1021/jp8087176 Supporting Info

Rate Constants for the Gas-Phase Reactions of OH Radicals with a Series of C6−C14 Alkenes at 299 ± 2 K Noriko Nishino, Janet Arey and Roger Atkinson pp 852–857 DOI: 10.1021/jp809305w

Rate Coefficients for the Gas-Phase Reactions of OH and NO3 Radicals and O3 with Ethyleneglycol Monovinyl Ether, Ethyleneglycol Divinyl Ether, and Diethyleneglycol Divinyl Ether Shouming Zhou, Ian Barnes, Tong Zhu and Thorsten Benter pp 858–865 DOI: 10.1021/jp809732u

Deciphering Chemical Bonding in Golden Cages Dmitry Yu. Zubarev and Alexander I. Boldyrev pp 866–868 DOI: 10.1021/jp808103t Supporting Info

A Self-Starting Method for Obtaining Analytic Potential-Energy Surfaces from ab Initio Electronic Structure Calculations P. M. Agrawal, M. Malshe, R. Narulkar, L. M. Raff, M. Hagan, S. Bukkapatnum and R. Komanduri pp 869–877 DOI: 10.1021/jp8085232

Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer Edward G. Hohenstein and C. David Sherrill pp 878–886 DOI: 10.1021/jp809062x Supporting Info

Perfluorinated Polycyclic Aromatic Hydrocarbons: Anthracene, Phenanthrene, Pyrene, Tetracene, Chrysene, and Triphenylene Xuejun Feng, Qianshu Li, Jiande Gu, F. Albert Cotton, Yaoming Xie and Henry F. Schaefer, III pp 887–894 DOI: 10.1021/jp809110f

Calculations of the Relative Energies of the Low-Lying Electronic States of 2-Methylenedihydrophenalene-1,3-diyl: Effects of a 1,8-Naphtho Bridging Group on Trimethylenemethane and of a Vinylidene Bridging Group on 1,8-Naphthoquinodimethane Hao Dong, David A. Hrovat, Helmut Quast and Weston Thatcher Borden pp 895–901 DOI: 10.1021/jp809715v Supporting Info

Characterizing Slight Structural Disorder in Solids by Combined Solid-State NMR and First Principles Calculations Sylvian Cadars, Anne Lesage, Chris J. Pickard, Philippe Sautet and Lyndon Emsley pp 902–911 DOI: 10.1021/jp810138y Supporting Info

Stability of Superoxide Ion in Imidazolium Cation-Based Room-Temperature Ionic Liquids Md. Mominul Islam, Tatsuya Imase, Takeyoshi Okajima, Mitsuo Takahashi, Yoshihiro Niikura, Norimichi Kawashima, Yoshiyuki Nakamura and Takeo Ohsaka pp 912–916 DOI: 10.1021/jp807541z

Theoretical Study of Ethylbenzenium Ions: The Mechanism for Splitting Off Ethene, and the Formation of a π Complex of Ethene and the Benzenium Ion Stein Kolboe, Stian Svelle and Bjørnar Arstad pp 917–923 DOI: 10.1021/jp8070234 Supporting Info

π-Stack Dimers of Small Polyaromatic Hydrocarbons: A Path to the Packing of Graphenes E. Yurtsever pp 924–930 DOI: 10.1021/jp805327g

Flexibility of the Saturated Five-Membered Ring in 2,5-Pyrrolidinedione (Succinimide): Electron Diffraction and Quantum-Chemical Studies with Use of Vibrational Spectroscopy Data Natalja Vogt, Leonid S. Khaikin, Olga E. Grikina, Nikolai M. Karasev, Jrgen Vogt and Lev V. Vilkov pp 931–937 DOI: 10.1021/jp8089177 Supporting Info

What Makes the Huge 31P−31P Coupling Constants in S(PF2)2 and Se(PF2)2 Vary So Much with Temperature? Anthony M. Reilly, Derek A. Wann and David W. H. Rankin pp 938–942 DOI: 10.1021/jp8100078 Supporting Info

Classification of Dynamic Vibronic Couplings in Vibrational Real-Time Spectra of a Thiophene Derivative by Few-Cycle Pulses Takayoshi Kobayashi, Zhuan Wang and Tetsuo Otsubo p 943 DOI: 10.1021/jp8101578

Heats of Formation of Diphosphene, Phosphinophosphinidene, Diphosphine and Their Methyl Derivatives, and Mechanism of the Borane-Assisted Hydrogen Release Myrna H. Matus, Minh Tho Nguyen and David A. Dixon p 944 DOI: 10.1021/jp811432s

Issue 06

Photoelectron Angular Distribution and Molecular Structure in Multiply Charged Anions Xiao-Peng Xing, Xue-Bin Wang and Lai-Sheng Wang pp 945–948 DOI: 10.1021/jp8073442

Aqueous Solution of UCl62− in O2 Saturated Acidic Medium: An Efficient System To Scavenge All Primary Radicals in Spurs Produced by Irradiation E. Atinault, V. De Waele, M. Fattahi, J. A. LaVerne, S. M. Pimblott and M. Mostafavi pp 949–951 DOI: 10.1021/jp810579x

Relaxation Dynamics of Naphthalene and 1-Aminonaphthalene in Superexcited States Ral Montero, Fernando Castao, Roberto Martnez and Asier Longarte pp 952–958 DOI: 10.1021/jp8056064

Indication of a Very Large Proton Diffusion in Ice Ih. III. Fluorescence Quenching of 1-Naphthol Derivatives Anna Uritski, Itay Presiado and Dan Huppert pp 959–974 DOI: 10.1021/jp806242a Supporting Info

Vibrationally Induced Interconversion of H-Bonded NO2−·H2O Isomers within NO2−·H2O·Arm Clusters Using IR−IR Pump−Probe through the OH and NO Stretching Vibrations Rachael A. Relph, Ben M. Elliott, Gary H. Weddle and Mark A. Johnson, Jing Ding and Kenneth D. Jordan pp 975–981 DOI: 10.1021/jp808283r

Combined Experimental and Theoretical Study of the Benzocaine/Ar van der Waals System in Supersonic Expansions Iker Len, Edurne Aguado, Alberto Lesarri, Jos A. Fernndez and Fernando Castao pp 982–988 DOI: 10.1021/jp808723r Supporting Info

One Ring to Bind Them All: Shape-Selective Complexation of Phenylenediamine Isomers with Cucurbit[6]uril in the Gas Phase David V. Dearden, Tyler A. Ferrell, Matthew C. Asplund, Lloyd W. Zilch, Ryan R. Julian and Martin F. Jarrold pp 989–997 DOI: 10.1021/jp808771n Supporting Info

A Crossed Molecular Beam Study of the Phenyl Radical Reaction with 1,3-Butadiene and its Deuterated Isotopologues Xibin Gu, Fangtong Zhang and Ralf I. Kaiser pp 998–1006 DOI: 10.1021/jp809364v

Intermolecular Interaction between W(CO)6 and Alkane Molecules Probed by Ultrafast Vibrational Energy Relaxation: Anomalously Strong Interaction between W(CO)6 and Decane Motohiro Banno, Koichi Iwata and Hiro-o Hamaguchi pp 1007–1011 DOI: 10.1021/jp805518d

Enthalpy Difference between Conformations of Normal Alkanes: Raman Spectroscopy Study of n-Pentane and n-Butane Roman M. Balabin pp 1012–1019 DOI: 10.1021/jp809639s

Ferrous Iron Reduction of Superoxide, A Proton-Coupled Electron-Transfer Four-Point Test Matthew C. F. Wander, James D. Kubicki, Aurora E. Clark and Martin A. A. Schoonen pp 1020–1025 DOI: 10.1021/jp806842f

Room Temperature Instability of E′γ Centers Induced by γ Irradiation in Amorphous SiO2 F. Messina, S. Agnello, M. Cannas and A. Parlato pp 1026–1032 DOI: 10.1021/jp8054813

Photochromic Bis(thiophen-3-yl)maleimides Studied with Time-Resolved Spectroscopy C. Elsner, T. Cordes, P. Dietrich, M. Zastrow, T. T. Herzog, K. Rck-Braun and W. Zinth pp 1033–1039 DOI: 10.1021/jp806945m Supporting Info

Solvent Dynamical Effects on Electron Transfer in U-Shaped Donor-Bridge-Acceptor Molecules Subhasis Chakrabarti, Min Liu, David H. Waldeck, Anna M. Oliver and Michael N. Paddon-Row pp 1040–1048 DOI: 10.1021/jp807412c Supporting Info

Fluorescence Intensities and Lifetimes of Aromatic Hydrocarbons in Cyclohexane Solution: Evidence of Contact Charge-Transfer Interactions with Oxygen J. Thomas Brownrigg and Jonathan E. Kenny pp 1049–1059 DOI: 10.1021/jp807495h

Simple KBrO3, H2SO4 Batch Oscillator Małgorzata Rachwalska pp 1060–1065 DOI: 10.1021/jp808863m

Enhanced Light Absorption and Scattering by Carbon Soot Aerosol Internally Mixed with Sulfuric Acid Alexei F. Khalizov, Huaxin Xue, Lin Wang, Jun Zheng and Renyi Zhang pp 1066–1074 DOI: 10.1021/jp807531n

A Density Functional Study of the Interaction of NCO with Small Copper Clusters Shuang Zhao, YunLai Ren, JianJi Wang and WeiPing Yin pp 1075–1085 DOI: 10.1021/jp8059757 Supporting Info

Matrix Isolation and Ab Initio Study of the Noncovalent Complexes between Formamide and Acetylene Artur Mardyukov, Elsa Snchez-Garca and Wolfram Sander pp 1086–1095 DOI: 10.1021/jp806675n

The Effect of the Primary Solvate Shell on the Mechanism of the Stber Silica Synthesis. A Density Functional Investigation Pter Terleczky and Lszl Nyulszi pp 1096–1104 DOI: 10.1021/jp8067206 Supporting Info

An Analysis of Substituent Effects in Ethane Derivatives: The Quantum Theory of Atoms in Molecules Approach Slawomir J. Grabowski, Tadeusz M. Krygowski and Jerzy Leszczynski pp 1105–1110 DOI: 10.1021/jp807549p

Deamidation of Asparagine Residues: Direct Hydrolysis versus Succinimide-Mediated Deamidation Mechanisms Saron Catak, Grald Monard, Viktorya Aviyente and Manuel F. Ruiz-Lpez pp 1111–1120 DOI: 10.1021/jp808597v Supporting Info

Computing a Three-Dimensional Electronic Energy Manifold for the LiH + H Li + H2 Chemical Reaction M. Wernli, D. Caruso, E. Bodo and F. A. Gianturco pp 1121–1128 DOI: 10.1021/jp809163g

Theoretical Study on the Correlation between the Nature of Atomic Li Intercalation and Electrochemical Reactivity in TiS2 and TiO2 Yang-Soo Kim, Hee-Jin Kim, Young-A. Jeon and Yong-Mook Kang pp 1129–1133 DOI: 10.1021/jp808426t

Do Anionic Gold Clusters Modify Conventional Hydrogen Bonds? The Interaction of Anionic Aun (n = 2−4) with the Adenine−Uracil Base Pair Ana Martnez pp 1134–1140 DOI: 10.1021/jp809395a Supporting Info

Ab Initio Molar Volumes and Gaussian Radii Drew F. Parsons and Barry W. Ninham pp 1141–1150 DOI: 10.1021/jp802984b

Clar Theory for Molecular Benzenoids Anirban Misra, D. J. Klein and T. Morikawa pp 1151–1158 DOI: 10.1021/jp8038797 Supporting Info

Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives O. Loboda, R. Zaleny, A. Avramopoulos, J.-M. Luis, B. Kirtman, N. Tagmatarchis, H. Reis and M. G. Papadopoulos pp 1159–1170 DOI: 10.1021/jp808234x

Issue 07

Multicomponent Polymeric Film for Red to Green Low Power Sensitized Up-Conversion Angelo Monguzzi, Riccardo Tubino and Francesco Meinardi pp 1171–1174 DOI: 10.1021/jp809971u

Nonlinear Optical Response and Ultrafast Dynamics in C60 G. P. Zhang, X. Sun, Thomas F. George pp 1175–1188 DOI: 10.1021/jp802244b

DFT Comparison of Fe2+ Hydration in the Binding Sites of the Ferroxidase Center of Bullfrog M Ferritin Daniel E. Bacelo and R. C. Binning, Jr. pp 1189–1198 DOI: 10.1021/jp807170b

Dynamics of Si−H−Si Bridges in Agostically Stabilized Silylium Ions Samat Tussupbayev, Georgii I. Nikonov and Sergei F. Vyboishchikov pp 1199–1209 DOI: 10.1021/jp807603t Supporting Info

Formation of the 1,3,5-Hexatriynyl Radical (C6H(X2Π)) via the Crossed Beams Reaction of Dicarbon (C2(X1Σg+/a3Πu)), with Diacetylene (C4H2(X1Σg+)) Fangtong Zhang, Seol Kim and Ralf I. Kaiser, Alexander M. Mebel pp 1210–1217 DOI: 10.1021/jp807685v

Excited-State Dynamics of [(1,1′-Biphenyl)-4,4-diyldi-2,1-ethenediyl]bis(dimethylsilane) Kuan-Lin Liu, Sheng-Jui Lee and I-Chia Chen, Chao-Ping Hsu, Mei-Yu Yeh and Tien-Yau Luh pp 1218–1224 DOI: 10.1021/jp807662g

Vacuum-Ultraviolet Photoionization Measurement and ab Initio Calculation of the Ionization Energy of Gas-Phase SiO2 Oleg Kostko and Musahid Ahmed, Ricardo B. Metz pp 1225–1230 DOI: 10.1021/jp8091495

Oscillations and Mechanistic Analysis of the Chlorite−Sulfide Reaction in a Continuous-Flow Stirred Tank Reactor Shancheng Mao, Qingyu Gao, Hai Wang, Juhua Zheng and Irving R. Epstein pp 1231–1234 DOI: 10.1021/jp807802v Supporting Info

Synthesis and Detailed Photophysical Studies of Pyrene-Based Molecules Substituted with Extended Chains Rasha M. Moustafa, Jad A. Degheili, Digambara Patra and Bilal R. Kaafarani pp 1235–1243 DOI: 10.1021/jp809830x

Effect of Chain Length on the Photophysical Properties of Pyrene-Based Molecules Substituted with Extended Chains Jad A. Degheili, Rasha M. Moustafa, Digambara Patra and Bilal R. Kaafarani pp 1244–1249 DOI: 10.1021/jp8098363

Infrared Spectrum of Nitrobenzene Anion in Solid Argon Renhu Ma, Dongmei Yuan, Mohua Chen and Mingfei Zhou pp 1250–1254 DOI: 10.1021/jp8083293

Solid-State Photochromic Properties and Mechanism of 1-Phenyl-3-methyl-4-(3-chlorobenzal)-5-hydroxypyrazole 4-Methylthiosemicarbazone Jixi Guo, Lang Liu, Dianzeng Jia, Junhua Wang and Xiaolin Xie pp 1255–1258 DOI: 10.1021/jp808378e Supporting Info

Electrochemical Oxidation of Ferrocene: A Strong Dependence on the Concentration of the Supporting Electrolyte for Nonpolar Solvents Duoduo Bao, Brent Millare, Wei Xia, Benjamin G. Steyer, Alexander A. Gerasimenko, Amy Ferreira, Antonio Contreras and Valentine I. Vullev pp 1259–1267 DOI: 10.1021/jp809105f

Chemical Changes in Liquid Benzene Multiply Shock Compressed to 25 GPa S. Root and Y. M. Gupta pp 1268–1277 DOI: 10.1021/jp809099w

Temperature-Dependent Kinetics of the Vinyl Radical (C2H3) Self-Reaction Huzeifa Ismail, Paul R. Abel and William H. Green, Askar Fahr, Leonard E. Jusinski, Adam M. Knepp, Judit Zdor, Giovanni Meloni, Talitha M. Selby, David L. Osborn and Craig A. Taatjes pp 1278–1286 DOI: 10.1021/jp8096132 Supporting Info

Free-Radical-Induced Oxidative and Reductive Degradation of Fibrate Pharmaceuticals: Kinetic Studies and Degradation Mechanisms Behnaz Razavi, Weihua Song, William J. Cooper, John Greaves and Joonseon Jeong pp 1287–1294 DOI: 10.1021/jp808057c Supporting Info

Depth-Dependent Dissociation of Nitric Acid at an Aqueous Surface: Car−Parrinello Molecular Dynamics Shuzhi Wang, Roberto Bianco and James T. Hynes pp 1295–1307 DOI: 10.1021/jp808533y

Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The Role of Exact Exchange Mireia Gell, Josep M. Luis, Lus Rodrguez-Santiago, Mariona Sodupe and Miquel Sol pp 1308–1317 DOI: 10.1021/jp8031379 Supporting Info

Theoretical Investigation on Structures, Densities, Detonation Properties, and the Pyrolysis Mechanism of the Derivatives of HNS Wang Gui-xiang, Shi Chun-hong, Gong Xue-dong and Xiao He-ming pp 1318–1326 DOI: 10.1021/jp804950z Supporting Info

Implementation of a DFT-Based Method for the Calculation of the Zeeman g-Tensor in Periodic Systems with the Use of Numerical and Slater-Type Atomic Orbitals Eugene S. Kadantsev and Tom Ziegler pp 1327–1334 DOI: 10.1021/jp805466c

Understanding the Role of Intra- and Intermolecular Interactions in the Formation of Single- and Double-Helical Structures of Aromatic Oligoamides: A Computational Study Hao Dong, Shugui Hua and Shuhua Li pp 1335–1342 DOI: 10.1021/jp8071525 Supporting Info

Ab Initio Investigation of Dissolution Mechanisms in Aluminosilicate Minerals Christin P. Morrow, Shikha Nangia and Barbara J. Garrison pp 1343–1352 DOI: 10.1021/jp8079099

Density Functional Theory Studies of Aun+(CH3OH)m (n = 3, 5, m = 1−5) Complexes Ying-Chun Li, Chuan-Lu Yang, Mei-Yu Sun, Xiao-Xia Li, Yi-Peng An, Mei-Shan Wang, Xiao-Guang Ma and De-Hua Wang pp 1353–1359 DOI: 10.1021/jp808040v

Dynamical Simulations of Polaron Transport in Conjugated Polymers with the Inclusion of Electron−Electron Interactions Haibo Ma and Ulrich Schollwck pp 1360–1367 DOI: 10.1021/jp809045r

Inverted Cucurbit[n]urils: Density Functional Investigations on the Electronic Structure, Electrostatic Potential, and NMR Chemical Shifts Rahul V. Pinjari and Shridhar P. Gejji pp 1368–1376 DOI: 10.1021/jp809293s Supporting Info

Suitability of Double Hybrid Density Functionals and Their Dispersion-Corrected Counterparts in Producing the Potential Energy Curves for CO2−Rg (Rg: He, Ne, Ar and Kr) Systems Prasenjit Seal and Swapan Chakrabarti pp 1377–1383 DOI: 10.1021/jp809341g Supporting Info

Average Local Ionization Energies in the Hartree−Fock and Kohn−Sham Theories Felipe A. Bulat, Mel Levy and Peter Politzer pp 1384–1389 DOI: 10.1021/jp809406p

On the Principle of Spin Potential Equalization D. Guerra, R. Contreras, A. Cedillo, A. Aizman and P. Fuentealba pp 1390–1396 DOI: 10.1021/jp8066348

New Molecular Species of Potential Interest to Atmospheric Chemistry: Isomers on the [H, S2, Br] Potential Energy Surface Antonio Gustavo S. de Oliveira-Filho, Yuri Alexandre Aoto and Fernando R. Ornellas pp 1397–1402 DOI: 10.1021/jp8079793

The Relation between Bond Lengths and Dissociation Energies of Carbon−Carbon Bonds Andreas A. Zavitsas p 1403 DOI: 10.1021/jp900553q

Issue 08

Electronically Nonadiabatic Dynamics via Semiclassical Initial Value Methods William H. Miller pp 1405–1415 DOI: 10.1021/jp809907p

Constructing a Tunable Chemical Oscillator Fernando Montoya and P. Parmananda pp 1416–1419 DOI: 10.1021/jp809281z

An ab Initio Theoretical Study of the Electronic Structure of UO2+ and [UO2(CO3)3]5− Fernando Ruiprez, Ccile Danilo, Florent Ral, Jean-Pierre Flament, Valrie Vallet and Ulf Wahlgren pp 1420–1428 DOI: 10.1021/jp809108h Supporting Info

Absorption Spectra of Estradiol and Tryptophan Constructed by the Statistical and Elongation Methods Vladimir Pomogaev, Anna Pomogaeva and Yuriko Aoki pp 1429–1433 DOI: 10.1021/jp808262h

Re-evaluation of the Pressure Effect for Nucleation in Laminar Flow Diffusion Chamber Experiments with Fluent and the Fine Particle Model E. Herrmann, A.-P. Hyvrinen, D. Brus, H. Lihavainen and M. Kulmala pp 1434–1439 DOI: 10.1021/jp809134r

Photodissociation of Isolated Ferric Heme and Heme-His Cations in an Electrostatic Ion Storage Ring Morten Køcks Lykkegaard, Henning Zettergren, Maj-Britt Suhr Kirketerp, Anneli Ehlerding, Jean Ann Wyer, Umesh Kadhane and Steen Brøndsted Nielsen pp 1440–1444 DOI: 10.1021/jp809626v

Vibrational Energy Dynamics of Normal and Deuterated Liquid Benzene Nak-Hyun Seong, Ying Fang and Dana D. Dlott pp 1445–1452 DOI: 10.1021/jp809679y

Large Nonstatistical Branching Ratio in the Dissociation of Pentane-2,4-dione Radical Cation: An Ab Initio Direct Classical Trajectory Study Jia Zhou and H. Bernhard Schlegel pp 1453–1458 DOI: 10.1021/jp810099b

Solution Structure of the DNA Damage Lesion 8-Oxoguanosine from Ultraviolet Resonance Raman Spectroscopy Namrata Jayanth, Srinivas Ramachandran and Mrinalini Puranik pp 1459–1471 DOI: 10.1021/jp8071519 Supporting Info

Low-lying Electronic States and Revised Thermochemistry of TiCl, TiCl2, and TiCl3 D. L. Hildenbrand pp 1472–1474 DOI: 10.1021/jp807913c

Theoretical Study of Mechanism of 2,3-Dihydro-1,5-benzodiazepin-2-ones Hydrazinolysis Sergiy I. Okovytyy, Liudmyla K. Sviatenko, Alexandr O. Gaponov, Igor N. Tarabara, Lilija I. Kasyan and Jerzy Leszczynski pp 1475–1480 DOI: 10.1021/jp807644e Supporting Info

Poly(amide imides) and Poly(ether imides) Containing 1,3,4-Oxadiazole or Pyridine Rings: Characterizations and Optical Properties Eugenia Grabiec, Malgorzata Kurcok and Ewa Schab-Balcerzak pp 1481–1488 DOI: 10.1021/jp807954w

High-Pressure Effects on the Electronic Structure of Anthracene Single Crystals: Role of Nonhydrostaticity Z. A. Dreger, E. Balasubramaniam and Y. M. Gupta, A. G. Joly pp 1489–1496 DOI: 10.1021/jp808247k

Infrared Spectra, Integrated Band Intensities, and Anharmonic Force Field of H2C=CHF Paolo Stoppa, Andrea Pietropolli Charmet, Nicola Tasinato and Santi Giorgianni, Alberto Gambi pp 1497–1504 DOI: 10.1021/jp808556e

High-Temperature Phase Transition Studies in a Novel Fast Ion Conductor, Na2Cd(SO4)2, Probed by Raman Spectroscopy Gopal K. Pradhan, Diptikanta Swain, Tayur N. Guru Row and Chandrabhas Narayana pp 1505–1507 DOI: 10.1021/jp808557x

Supramolecular Modification of Ion Chemistry: Modulation of Peptide Charge State and Dissociation Behavior through Complexation with Cucurbit[n]uril (n = 5, 6) or α-Cyclodextrin Haizhen Zhang, Megan Grabenauer, Michael T. Bowers and David V. Dearden pp 1508–1517 DOI: 10.1021/jp808625v Supporting Info

Three Products Are Better than Two: Entropic Advantages in the Competing Dissociation Reactions of Ionized Azo-t-butane Madlena Rabaev, Anne-Marie Boulanger, David M. P. Holland, David A. Shaw and Paul M. Mayer pp 1518–1522 DOI: 10.1021/jp809404u Supporting Info

Green Decomposition of Organic Dyes Using Octahedral Molecular Sieve Manganese Oxide Catalysts Thamayanthy Sriskandakumar, Naftali Opembe, Chun-Hu Chen, Aimee Morey, Cecil King’ondu and Steven L. Suib pp 1523–1530 DOI: 10.1021/jp807631w Supporting Info

Hygroscopic Properties of CH3SO3Na, CH3SO3NH4, (CH3SO3)2Mg, and (CH3SO3)2Ca Particles Studied by micro-FTIR Spectroscopy Yong Liu and Alexander Laskin pp 1531–1538 DOI: 10.1021/jp8079149 Supporting Info

Molecular Dynamics Simulation of the Low-Temperature Partial Oxidation of CH4 Alister J. Page and Behdad Moghtaderi pp 1539–1547 DOI: 10.1021/jp809576k

Application of the Stabilization Method to the π* Temporary Anion States of Benzene and Substituted Benzenes in Density Functional Theory Hsiu-Yao Cheng and Chun-Chi Shih pp 1548–1554 DOI: 10.1021/jp808307j

Pseudorotation in Radical Cations of Low-Symmetric Decalin Molecules Irina V. Beregovaya, Lyudmila N. Shchegoleva and Vsevolod I. Borovkov pp 1555–1558 DOI: 10.1021/jp807568g

Multiple Bonding in the Chromium Dimer Supported by Two Diazadiene Ligands Donald B. DuPr pp 1559–1563 DOI: 10.1021/jp808758h Supporting Info

Kinetics of 1,4-Hydrogen Migration in the Alkyl Radical Reaction Class Barbara Bankiewicz, Lam K. Huynh, Artur Ratkiewicz and Thanh N. Truong pp 1564–1573 DOI: 10.1021/jp808874j

Polyisocyanides of Titanium Vctor M. Rayn, Pilar Redondo, Haydee Valds, Carmen Barrientos and Antonio Largo pp 1574–1577 DOI: 10.1021/jp809339f Supporting Info

High Level Theoretical Study of Benzene−Halide Adducts: The Importance of C−H−Anion Hydrogen Bonding Cecilia Coletti and Nazzareno Re pp 1578–1585 DOI: 10.1021/jp809434b Supporting Info

Classification of OH Bonds and Infrared Spectra of the Topology-Distinct Protonated Water Clusters H3O+(H2O)n−1 (n ≤ 7) Maihemutijiang Jieli and Misako Aida pp 1586–1594 DOI: 10.1021/jp810735m Supporting Info

Very Strongly Ferromagnetically Coupled Diradicals from Mixed Radical Centers: Nitronyl Nitroxide Coupled to Oxoverdazyl via Polyene Spacers Iqbal A. Latif, Anirban Panda and Sambhu N. Datta pp 1595–1600 DOI: 10.1021/jp808314u Supporting Info

High Level ab Initio Energies and Structures for the Rotamers of 1,3-Butadiene David Feller and Norman C. Craig pp 1601–1607 DOI: 10.1021/jp8095709 Supporting Info

Computational Modeling Study on Formation of Acyclic Clavulanate Intermediates in Inhibition of Class A β-Lactamase: Water-Assisted Proton Transfer Rui Li, Dacheng Feng and Shengyu Feng pp 1608–1613 DOI: 10.1021/jp809605t Supporting Info

Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)3−LDA versus GGA Ali H. Reshak, S. Auluck and I. V. Kityk pp 1614–1622 DOI: 10.1021/jp8098522

Supramolecular Lone Pair−π/π−π/π−Anion Assembly in a Mg(II)−Malonate−2-Aminopyridine−Nitrate Ternary System Somnath Ray Choudhury, Biswajit Dey, Suranjana Das, Patrick Gamez, Arturo Robertazzi, Kai-Ting Chan, Hon Man Lee and Subrata Mukhopadhyay pp 1623–1627 DOI: 10.1021/jp810191t Supporting Info

Theoretical Study on the Stability of Formylphenol and Formylaniline Compounds and Corresponding Radicals: O−H or N−H vs C−H Bond Dissociation Jos R. B. Gomes pp 1628–1634 DOI: 10.1021/jp8101354 Supporting Info

Copper-Intercalated TiS2: Electrode Materials for Rechargeable Batteries as Future Power Resources Ali H. Reshak pp 1635–1645 DOI: 10.1021/jp810242w

Metal−Phosphorus Bonding in Complexes W@Au12PX3 (X = H, F, Cl, Br, I, Me, OMe) and [M@Au12]qPH3 (Mq = Hf2−, Ta−, W, Re+, Os2+, Ir3+, Pt4+, Au5+): Relativistic DFT Investigations Jia Li, Yi-Xiang Qiu and Shu-Guang Wang pp 1646–1652 DOI: 10.1021/jp808403u

Conformational Stability from Rare Gas Solutions, r0 Structural Parameters, Barriers to Internal Rotation, and Ab initio Calculations for Vinyl Silyl Fluoride Yasser E. Nashed, Mohammad A. Qtaitat, Chao Zheng, Xiaohua Zhou, Gamil A. Guirgis, Joann F. Sullivan and James R. Durig pp 1653–1662 DOI: 10.1021/jp8076547 Supporting Info

A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms Deborah L. Crittenden pp 1663–1669 DOI: 10.1021/jp809106b Supporting Info

Isotopic Self-Exchange Reactions of Water: Evaluation of the Rule of the Geometric Mean in Liquid−Vapor Isotope Partitioning V. B. Polyakov, J. Horita and D. R. Cole p 1670 DOI: 10.1021/jp9006153

Issue 09

Spin−Orbit Effects on the Aromaticity of the Re3X92− (X = Cl, Br) Cluster Ions Leonor Alvarado-Soto, Rodrigo Ramírez-Tagle and Ramiro Arratia-Prez pp 1671–1673 DOI: 10.1021/jp8100909

Hot Brownian Particles and Photothermal Correlation Spectroscopy Romy Radnz, Daniel Rings, Klaus Kroy and Frank Cichos pp 1674–1677 DOI: 10.1021/jp810466y Supporting Info

Extensive Theoretical Study on Various Low-Lying Electronic States of Silicon Monochloride Cation Including Spin−Orbit Coupling Kun Liu, Le Yu and Wensheng Bian pp 1678–1685 DOI: 10.1021/jp809618y

Excited States and Photochemistry of Bicyclo[1.1.0]butane Angelo R. Rossi, Yigui Wang and Kenneth B. Wiberg pp 1686–1695 DOI: 10.1021/jp807407c

α-Bond Dissociation of p-Phenylbenzoyl Derivatives in the Higher Triplet Excited State Studied by Two-Color Two-Laser Flash Photolysis Minoru Yamaji, Xichen Cai, Masanori Sakamoto, Mamoru Fujitsuka and Tetsuro Majima pp 1696–1703 DOI: 10.1021/jp8098208 Supporting Info

Automated Global Mapping of Minimal Energy Points on Seams of Crossing by the Anharmonic Downward Distortion Following Method: A Case Study of H2CO Satoshi Maeda, Koichi Ohno and Keiji Morokuma pp 1704–1710 DOI: 10.1021/jp810898u

Raman Studies of Methane−Ethane Hydrate Metastability Hiroshi Ohno, Timothy A. Strobel, Steven F. Dec, E. Dendy Sloan, Jr. and Carolyn A. Koh pp 1711–1716 DOI: 10.1021/jp8010603 Supporting Info

Decoding the Dynamical Information Embedded in Highly Excited Vibrational Eigenstates: State Space and Phase Space Viewpoints Paranjothy Manikandan, Aravindan Semparithi and Srihari Keshavamurthy pp 1717–1730 DOI: 10.1021/jp807231p

Isotope Effects in the Reactions of Chloroform Isotopologues with Cl, OH, and OD Elna J. K. Nilsson, Matthew S. Johnson and Claus J. Nielsen pp 1731–1739 DOI: 10.1021/jp807233x Supporting Info

Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel Kimberly Chenoweth, Adri C. T. van Duin, Siddharth Dasgupta and William A. Goddard III pp 1740–1746 DOI: 10.1021/jp8081479 Supporting Info

Aggregation of 3,4,9,10-Perylenediimide Radical Anions and Dianions Generated by Reduction with Dithionite in Aqueous Solutions Rodrigo O. Marcon and Sergio Brochsztain pp 1747–1752 DOI: 10.1021/jp808383e

Kinetics of the Reactions of CH3CH2, CH3CHCl, and CH3CCl2 Radicals with NO2 in the Temperature Range 221−363 K Matti P. Rissanen, Arkke J. Eskola, Elena Savina and Raimo S. Timonen pp 1753–1759 DOI: 10.1021/jp809193w Supporting Info

Hydrogen Bonding to Multifunctional Molecules: Spectroscopic and ab Initio Investigation of Water Complexes of Fluorophenylacetylenes Surajit Maity and G. Naresh Patwari pp 1760–1769 DOI: 10.1021/jp809121n Supporting Info

High-Resolution Vibrational Spectroscopy of trans-Formic Acid in Solid Parahydrogen Leif O. Paulson and David T. Anderson pp 1770–1778 DOI: 10.1021/jp8100255

Porphyrin−β-Oligo-Ethynylenephenylene−[60]Fullerene Triads: Synthesis and Electrochemical and Photophysical Characterization of the New Porphyrin−Oligo-PPE−[60]Fullerene Systems Angelo Lembo, Pietro Tagliatesta, Dirk M. Guldi, Mateusz Wielopolski and Marzia Nuccetelli pp 1779–1793 DOI: 10.1021/jp809557e Supporting Info

Quenching of the Fluorescence of Aromatic Pterins by Deoxynucleotides Gabriela Petroselli, M. Laura Dntola, Franco M. Cabrerizo, Carolina Lorente, Andr M. Braun, Esther Oliveros and Andrs H. Thomas pp 1794–1799 DOI: 10.1021/jp8101496

Combustion Intermediates in Fuel-Rich 1,4-Dioxane Flame Studied by Tunable Synchrotron Vacuum Ultraviolet Photoionization Zhenkun Lin, Donglin Han, Shufen Li, Yuyang Li and Tao Yuan pp 1800–1806 DOI: 10.1021/jp8098895

Density Functional Theory Studies of Thermal Activation of Methane by MH+ (M = Ru, Rh, and Pd) Wenqiang Li, Zhiyuan Geng, Yongcheng Wang, PenJi Yan, Xu Zhang, Zheng Wang and Fengxia Liu pp 1807–1812 DOI: 10.1021/jp808830c Supporting Info

A Theoretical and Experimental Study of Positive and Neutral LiF Clusters Produced by Fast Ion Impact on a Polycrystalline LiF Target F. A. Fernandez-Lima, O. P. VilelaNeto, A. S. Pimentel, C. R. Ponciano, M. A. C. Pacheco, M. A. Chaer Nascimento and E. F. da Silveira pp 1813–1821 DOI: 10.1021/jp8071684 Supporting Info

Hydrogen-Bonded Cyclic Dimer Formation in Temperature-Induced Reversal of Tautomerism of Salicylideneanilines Toshikatsu Fujiwara, Jun Harada and Keiichiro Ogawa pp 1822–1826 DOI: 10.1021/jp808847h

Hydration of Sodium(I) and Potassium(I) Revisited: A Comparative QM/MM and QMCF MD Simulation Study of Weakly Hydrated Ions S. Sikander Azam, Thomas S. Hofer, Bernhard R. Randolf and Bernd M. Rode pp 1827–1834 DOI: 10.1021/jp8093462

Why Do Cysteine Dioxygenase Enzymes Contain a 3-His Ligand Motif Rather than a 2His/1Asp Motif Like Most Nonheme Dioxygenases? Sam P. de Visser and Grit D. Straganz pp 1835–1846 DOI: 10.1021/jp809700f Supporting Info

Bond-Valence Constraints on Liquid Water Structure Barry R. Bickmore, Kevin M. Rosso, I. David Brown and Sebastien Kerisit pp 1847–1857 DOI: 10.1021/jp810364t Supporting Info

Theoretical Study of the Neutral Hydrolysis of Hydrogen Isocyanate in Aqueous Solution via Assisted-Concerted Mechanisms S. Tolosa Arroyo, A. Hidalgo Garcia and J. A. Sansn Martn pp 1858–1863 DOI: 10.1021/jp809290j

Semiexperimental Equilibrium Structure for the C6 Backbone of cis-1,3,5-Hexatriene; Structural Evidence for Greater π-Electron Delocalization with Increasing Chain Length in Polyenes Richard D. Suenram, Brooks H. Pate, Alberto Lesarri, Justin L. Neill, Steven Shipman, Robin A. Holmes, Matthew C. Leyden and Norman C. Craig pp 1864–1868 DOI: 10.1021/jp8106777

Theoretical Study of Ethylbenzenium Ions: The Mechanism for Splitting Off Ethene, and the Formation of a π Complex of Ethene and the Benzenium Ion Stein Kolboe, Stian Svelle and Bjørnar Arstad p 1869 DOI: 10.1021/jp9006685 Supporting Info

Issue 10

Tribute to Max Wolfsberg Liem X. Dang , John C. Hemminger , F. Sherwood Rowland , Jacob Bigeleisen pp 1871–1872 DOI: 10.1021/jp900405v

Autobiography of Max Wolfsberg Max Wolfsberg pp 1873–1879 DOI: 10.1021/jp900196y

Research Coauthors of Max Wolfsberg p 1880 DOI: 10.1021/jp900438g

Resume of Max Wolfsberg p 1881 DOI: 10.1021/jp900197q

Publications of Max Wolfsberg pp 1882–1885 DOI: 10.1021/jp9004373

Theoretical Study of the Tautomerism, Structures, and Vibrational Frequencies of the Phosphaalkenes XPC(CH3)2 (X = H, F, Cl, Br, OH, ArF (ArF = 2,6-(CF3)2C6H3)) John D. Watts, David J. Watts and Ming-Ju Huang pp 1886–1891 DOI: 10.1021/jp808638s

Comparison Studies of the Human Heart and Bacillus stearothermophilus Lactate Dehydrogreanse by Transition Path Sampling Sara L. Quaytman and Steven D. Schwartz pp 1892–1897 DOI: 10.1021/jp804874p

Molecular Dynamics Studies of Cation Aggregation in the Room Temperature Ionic Liquid [C10mim][Br] in Aqueous Solution B. L. Bhargava and Michael L. Klein pp 1898–1904 DOI: 10.1021/jp8068865

Anharmonic Vibrational Spectroscopy Calculations for Proton-Bound Amino Acid Dimers Adeyemi A. Adesokan and R. B. Gerber pp 1905–1912 DOI: 10.1021/jp807106h

Molecular Dynamics Simulations of Methane Hydrate Decomposition Evgeniy M. Myshakin, Hao Jiang, Robert P. Warzinski and Kenneth D. Jordan pp 1913–1921 DOI: 10.1021/jp807208z

Simulations of Infrared Spectra of Nanoconfined Liquids: Acetonitrile Confined in Nanoscale, Hydrophilic Silica Pores Christine M. Morales and Ward H. Thompson pp 1922–1933 DOI: 10.1021/jp8072969

Computational Modeling of Oxygen Isotope Effects on Metal-Mediated O2 Activation at Varying Temperatures Valeriy V. Smirnov, Michael P. Lanci and Justine P. Roth pp 1934–1945 DOI: 10.1021/jp807796c

On the Use of Plasmonic Nanoparticle Pairs As a Plasmon Ruler: The Dependence of the Near-Field Dipole Plasmon Coupling on Nanoparticle Size and Shape Christopher Tabor, Raghunath Murali, Mahmoud Mahmoud and Mostafa A. El-Sayed pp 1946–1953 DOI: 10.1021/jp807904s Supporting Info

Physical Understanding through Variational Reasoning: Electron Sharing and Covalent Bonding Klaus Ruedenberg and Michael W. Schmidt pp 1954–1968 DOI: 10.1021/jp807973x

Ion-Specific Interactions between Halides and Basic Amino Acids in Water Jan Heyda, Tom Hrobrik and Pavel Jungwirth pp 1969–1975 DOI: 10.1021/jp807993f

Quantum Chemical Calculations of the Cl− + CH3I → CH3Cl + I− Potential Energy Surface Jiaxu Zhang, Upakarasamy Lourderaj, Srirangam V. Addepalli, Wibe A. de Jong and William L. Hase pp 1976–1984 DOI: 10.1021/jp808146c

Quantum Effects on Vibrational and Electronic Spectra of Hydrazine Studied by “On-the-Fly” ab Initio Ring Polymer Molecular Dynamics Anna Kaczmarek, Motoyuki Shiga and Dominik Marx pp 1985–1994 DOI: 10.1021/jp8081936

Calculations of V−V Transfer Rates in H2 and Comparison with Experiment J. D. Kelley pp 1995–1998 DOI: 10.1021/jp808355y

Density Functional Theory and Time-Resolved Resonance Raman Investigation of the Photocyclization of 2-Pyridyl Phenyl Ketone in Acid Solution Xiangguo Guan, Yong Du, Jiadan Xue and David Lee Phillips pp 1999–2003 DOI: 10.1021/jp808532n Supporting Info

The Permeation of Methane Molecules through Silicalite-1 Surfaces Somphob Thompho, Rungroj Chanajaree, Tawun Remsungnen, Supot Hannongbua, Philippe A. Bopp and Siegfried Fritzsche pp 2004–2014 DOI: 10.1021/jp808588n Supporting Info

Surface Residence and Uptake of Methyl Chloride and Methyl Alcohol at the Air/Water Interface Studied by Vibrational Sum Frequency Spectroscopy and Molecular Dynamics Kandice Harper, Babak Minofar, M. Roxana Sierra-Hernandez, Nadia N. Casillas-Ituarte, Martina Roeselova and Heather C. Allen pp 2015–2024 DOI: 10.1021/jp808630v Supporting Info

An Enhanced Molecular Dynamics Study of HPPK−ATP Conformation Space Exploration and ATP Binding to HPPK Li Su and Robert I. Cukier pp 2025–2035 DOI: 10.1021/jp808664k

“Ersatz” and “Hybrid” NMR Spectral Estimates Using the Filter Diagonalization Method Clark D. Ridge and A. J. Shaka pp 2036–2045 DOI: 10.1021/jp808666f

Effect of Boundary Conditions on the Structure and Dynamics of Nanoscale Confined Water Jacob Goldsmith and Craig C. Martens pp 2046–2052 DOI: 10.1021/jp808709v

Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases Kelly E. Anderson, Steven L. Mielke, J. Ilja Siepmann and Donald G. Truhlar pp 2053–2059 DOI: 10.1021/jp808711y

Experimental and Theoretical Characterization of Adsorbed Water on Self-Assembled Monolayers: Understanding the Interaction of Water with Atmospherically Relevant Surfaces Samar G. Moussa, Theresa M. McIntire, Milán Szri, Martina Roeselová, Douglas J. Tobias, Ronald L. Grimm, John C. Hemminger and Barbara J. Finlayson-Pitts pp 2060–2069 DOI: 10.1021/jp808710n

Bulk and Interfacial Aqueous Fluoride: An Investigation via First Principles Molecular Dynamics Ming-Hsun Ho, Michael L. Klein and I.−F. William Kuo pp 2070–2074 DOI: 10.1021/jp808735x

Self-Consistent Polarization Density Functional Theory: Application to Argon Katie A. Maerzke, Garold Murdachaew, Christopher J. Mundy, Gregory K. Schenter and J. Ilja Siepmann pp 2075–2085 DOI: 10.1021/jp808767y

Rotational Dynamics of Strongly Adsorbed Solute at the Water Surface Mindy L. Johnson, Carlos Rodriguez and Ilan Benjamin pp 2086–2091 DOI: 10.1021/jp808842k

Water−Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study Lyudmila V. Slipchenko and Mark S. Gordon pp 2092–2102 DOI: 10.1021/jp808845b Supporting Info

Structure and Dynamics of Water Confined in Single-Wall Nanotubes Tanin Nanok, Nongnuch Artrith, Piboon Pantu, Philippe A. Bopp and Jumras Limtrakul pp 2103–2108 DOI: 10.1021/jp8088676

A Coupled Polarization-Matrix Inversion and Iteration Approach for Accelerating the Dipole Convergence in a Polarizable Potential Function Wangshen Xie, Jingzhi Pu and Jiali Gao pp 2109–2116 DOI: 10.1021/jp808952m Supporting Info

Analysis of Kinetic Isotope Effects for Proton-Coupled Electron Transfer Reactions Sarah J. Edwards, Alexander V. Soudackov and Sharon Hammes-Schiffer pp 2117–2126 DOI: 10.1021/jp809122y

Computational Studies of Structures and Dynamics of 1,3-Dimethylimidazolim Salt Liquids and their Interfaces Using Polarizable Potential Models Tsun-Mei Chang, Liem X. Dang pp 2127–2135 DOI: 10.1021/jp809132w

Free Energy Barrier for Molecular Motions in Bistable [2]Rotaxane Molecular Electronic Devices Hyungjun Kim, William A. Goddard, III, Seung Soon Jang, William R. Dichtel, James R. Heath and J. Fraser Stoddart pp 2136–2143 DOI: 10.1021/jp809213m Supporting Info

Ab Initio Molecular Dynamics Studies of the Liquid−Vapor Interface of an HCl Solution Hee-Seung Lee, Mark E. Tuckerman pp 2144–2151 DOI: 10.1021/jp809236c

Density Functional Theory Study of the Reaction Mechanism for Competitive Carbon−Hydrogen and Carbon−Halogen Bond Activations Catalyzed by Transition Metal Complexes Xinzheng Yang and Michael B. Hall pp 2152–2157 DOI: 10.1021/jp809272y Supporting Info

AsH3 Ultraviolet Photochemistry L. A. Smith-Freeman, W. P. Schroeder and C. Wittig pp 2158–2164 DOI: 10.1021/jp8094769

Efficient Calculation of Heats of Formation W. S. Ohlinger, P. E. Klunzinger, B. J. Deppmeier and W. J. Hehre pp 2165–2175 DOI: 10.1021/jp810144q

QM/MM Study of Thymidylate Synthase: Enzymatic Motions and the Temperature Dependence of the Rate Limiting Step Natalia Kanaan, Sergio Mart and Vicent Moliner, Amnon Kohen pp 2176–2182 DOI: 10.1021/jp810548d Supporting Info

Charge Transfer in Partition Theory Morrel H. Cohen, Adam Wasserman, Roberto Car, Kieron Burke pp 2183–2192 DOI: 10.1021/jp807967e

Isotope and Phase Effects on the Proton Tautomerism in Polycrystalline Porphycene Revealed by NMR Juan Miguel Lopez del Amo, Uwe Langer, Vernica Torres, Mariusz Pietrzak, Gerd Buntkowsky, Hans-Martin Vieth, Mohamed F. Shibl, Oliver Khn, Martin Bröring and Hans-Heinrich Limbach pp 2193–2206 DOI: 10.1021/jp8079414 Supporting Info

Small-Angle Neutron Scattering and Volumetric Studies of Dilute Solutions of N,N′-Dimethylpropyleneurea in Heavy Water Nomi K. Szkely and Gbor Jancs pp 2207–2211 DOI: 10.1021/jp808471p

Kinetic Isotope Effects in Oxygen in the Laboratory Dehydration of Magnesian Minerals Robert N. Clayton and Toshiko K. Mayeda pp 2212–2217 DOI: 10.1021/jp808621n

High-Resolution Near Infrared Spectroscopy and Vibrational Dynamics of Dideuteromethane (CH2D2) O. N. Ulenikov, E. S. Bekhtereva, S. Albert, S. Bauerecker, H. Hollenstein and M. Quack pp 2218–2231 DOI: 10.1021/jp809839t

Issue 11

On the Mechanism of the Mutagenic Action of 5-Bromouracil: A DFT Study of Uracil and 5-Bromouracil in a Water Cluster Victor I. Danilov, Tanja van Mourik, Noriyuki Kurita, Hajime Wakabayashi, Takayuki Tsukamoto and Dmytro M. Hovorun pp 2233–2235 DOI: 10.1021/jp811007j

Theoretical and Computational Studies of Non-RRKM Unimolecular Dynamics Upakarasamy Lourderaj and William L. Hase pp 2236–2253 DOI: 10.1021/jp806659f

Multiple Explosion Pathways of the Deuterated Benzene Trication in 9-fs Intense Laser Fields Akitaka Matsuda, Mizuho Fushitani, Richard D. Thomas, Vitali Zhaunerchyk and Akiyoshi Hishikawa pp 2254–2260 DOI: 10.1021/jp806466x

Lifetime Broadening in the Rotationally Resolved Electronic Spectra of Dibenzothiophene, 2,5-Diphenylfuran, and 2,5-Diphenyl-1,3,4-oxadiazole in the Gas Phase. Intersystem Crossing Dynamics in the Statistical Limit. Leonardo Alvarez-Valtierra, John T. Yi and David W. Pratt pp 2261–2267 DOI: 10.1021/jp807397t

Reactions within p-Difluorobenzene/Methanol Heterocluster Ions: A Detailed Experimental and Theoretical Investigation Kevin S. Shores, Jay P. Charlebois, Chi-Tung Chiang, Robert L. DeLeon, Marek Freindorf, Thomas R. Furlani and James F. Garvey pp 2268–2274 DOI: 10.1021/jp808413c Supporting Info

Metal Speciation Dynamics in Soft Colloidal Ligand Suspensions. Electrostatic and Site Distribution Aspects Jrme F. L. Duval pp 2275–2293 DOI: 10.1021/jp809764h Supporting Info

Ion-Pair Dissociation Dynamics of Cl2 in the Range 13.26−13.73 eV Studied by Using XUV Laser and the Velocity Map Imaging Method Yusong Hao, Chang Zhou and Yuxiang Mo pp 2294–2303 DOI: 10.1021/jp8097878

Wave Propagation in the Photosensitive Belousov−Zhabotinsky Reaction Across an Asymmetric Gap Takatoshi Ichino, Kenji Fujio, Mariko Matsushita and Satoshi Nakata pp 2304–2308 DOI: 10.1021/jp809955z

Ionization Energies of Niobium Carbide Clusters NbnCm (n = 3−10, m = 0−7) Naoya Fukushima, Ken Miyajima and Fumitaka Mafun pp 2309–2315 DOI: 10.1021/jp809915c Supporting Info

State-to-State Quantum Dynamical Study of the N + OH → NO + H Reaction M. Jorfi and P. Honvault pp 2316–2322 DOI: 10.1021/jp811237z

Proton Switch Correlated with the Morphological Development of the Hydrogen-Bond Network in H+(MeOH)m(H2O)1 (m = 1−9): A Theoretical and Infrared Spectroscopic Study Dan Bing and Jer-Lai Kuo, Ken-ichiro Suhara, Asuka Fujii and Naohiko Mikami pp 2323–2332 DOI: 10.1021/jp900066u Supporting Info

Control of cis-Stilbene Photochemistry Using Shaped Ultraviolet Pulses M. Greenfield, S. D. McGrane and D. S. Moore pp 2333–2339 DOI: 10.1021/jp801758v

Theoretical Study of Internal Conversion Decay Rates Associated with the Three Lowest Singlet Electronic States in Pyrazine Reza Islampour and Mahsa Miralinaghi pp 2340–2349 DOI: 10.1021/jp8072206

Addition of H2O and O2 to Acetone and Dimethylsulfoxide Ligated Uranyl(V) Dioxocations Christopher M. Leavitt, Vyacheslav S. Bryantsev, Wibe A. de Jong, Mamadou S. Diallo, William A. Goddard III, Gary S. Groenewold and Michael J. Van Stipdonk pp 2350–2358 DOI: 10.1021/jp807651c Supporting Info

12C2H2−Ar van der Waals complex C. Lauzin, K. Didriche, P. Macko, J. Demaison, J. Livin and M. Herman pp 2359–2365 DOI: 10.1021/jp8077908

CH3 Internal Rotation in the S0 and S1 States of 9-Methylanthracene Masaaki Baba, Koichi Mori, Motohisa Saito, Yasuyuki Kowaka, Yuki Noma, Shunji Kasahara, Takaya Yamanaka, Katsuhiko Okuyama, Takayoshi Ishimoto and Umpei Nagashima pp 2366–2371 DOI: 10.1021/jp808550r

Kinetics and Mechanism for Formation of Enols in Reaction of Hydroxide Radical with Propene Chong-Wen Zhou, Ze-Rong Li and Xiang-Yuan Li pp 2372–2382 DOI: 10.1021/jp808574g Supporting Info

High-Resolution 2 + 1 REMPI Study of the a′′1Σg+ State in N2 E. J. Salumbides, A. Khramov and W. Ubachs pp 2383–2386 DOI: 10.1021/jp808698u

β-Heterosubstituted Acrylonitriles − Electronic Structure Study by UV-Photoelectron Spectroscopy and Quantum Chemical Calculations Anna Chrostowska, Thi Xuan Mai Nguyen, Alain Dargelos, Sad Khayar, Alain Graciaa and Jean-Claude Guillemin pp 2387–2396 DOI: 10.1021/jp8087447 Supporting Info

Infrared and Raman Spectroscopic Studies on Alkali Borate Glasses: Evidence of Mixed Alkali Effect G. Padmaja and P. Kistaiah pp 2397–2404 DOI: 10.1021/jp809318e

Reversible Charge Separation Followed by Exciplex Formation M. V. Petrova, A. I. Burshtein pp 2405–2414 DOI: 10.1021/jp809015t

Determination of the Rate Constants for the Radical−Radical Reactions NH2(2B1) + NH(X3Σ−) and NH2(2B1) + H(2S) at 293 K Mi-Kyung Bahng and R. Glen Macdonald pp 2415–2423 DOI: 10.1021/jp809643u

Products and Mechanism of the Reaction of Cl with Butanone in N2/O2 Diluent at 297−526 K E. W. Kaiser, T. J. Wallington and M. D. Hurley pp 2424–2437 DOI: 10.1021/jp809169h

Difference Frequency Generation Spectroscopy as a Vibrational Optical Activity Measurement Tool Sangheon Cheon and Minhaeng Cho pp 2438–2445 DOI: 10.1021/jp809652x

Binding Motifs for Lanthanide Hydrides: A Combined Experimental and Theoretical Study of the MHx(H2)y Species (M = La−Gd; x = 1−4; y = 0−6) Ivan Infante, Laura Gagliardi, Xuefeng Wang and Lester Andrews pp 2446–2455 DOI: 10.1021/jp8099658 Supporting Info

High-Resolution and Dispersed Fluorescence Examination of Vibronic Bands of Tryptamine: Spectroscopic Signatures for La/Lb Mixing near a Conical Intersection Marcel Bhm, Jrg Tatchen, Daniel Krgler, Karl Kleinermanns, Michael G. D. Nix, Tracy A. LeGreve, Timothy S. Zwier and Michael Schmitt pp 2456–2466 DOI: 10.1021/jp810502v Supporting Info

Net-like Assembly of Au Nanoparticles as a Highly Active Substrate for Surface-Enhanced Raman and Infrared Spectroscopy Zhixun Luo, Wensheng Yang, Aidong Peng, Ying Ma, Hongbing Fu and Jiannian Yao pp 2467–2472 DOI: 10.1021/jp810387w Supporting Info

Kinetic Barriers of H-Atom Transfer Reactions in Alkyl, Allylic, and Oxoallylic Radicals as Calculated by Composite Ab Initio Methods Carrigan J. Hayes and Donald R. Burgess, Jr. pp 2473–2482 DOI: 10.1021/jp810147z Supporting Info

Unimolecular Decomposition of 5-Aminotetrazole and its Tautomer 5-Iminotetrazole: New Insight from Isopotential Searching Kristian W. Paul, Margaret M. Hurley and Karl K. Irikura pp 2483–2490 DOI: 10.1021/jp810359t Supporting Info

Identification of Active Sites of Biomolecules II: Saccharide and Transition Metal Ion in Aqueous Solution Orkid Coskuner, Denis E. Bergeron, Luis Rincon, Jeffrey W. Hudgens and Carlos A. Gonzalez pp 2491–2499 DOI: 10.1021/jp805747f

Density Functional Theory Study on the Semiconducting Properties of Metal Phthalocyanine Compounds: Effect of Axially Coordinated Ligand Xue Cai, Yuexing Zhang, Dongdong Qi and Jianzhuang Jiang pp 2500–2506 DOI: 10.1021/jp806279u Supporting Info

Thermodynamic Functions of Molecular Conformations of (2-Fluoro-2-phenyl-1-ethyl)ammonium Ion and (2-Hydroxy-2-phenyl-1-ethyl)ammonium Ion as Models for Protonated Noradrenaline and Adrenaline: First-Principles Computational Study of Conformations and Thermodynamic Functions for the Noradrenaline and Adrenaline Models DongJin R. Lee, Natalie J. Galant, Hui Wang, Zoltan Mucsi, David H. Setiadi, Bela Viskolcz and Imre G. Csizmadia pp 2507–2515 DOI: 10.1021/jp807353n Supporting Info

Solution-State Conformational Ensemble of a Hexameric Porphyrin Array Characterized Using Molecular Dynamics and X-ray Scattering Kristy L. Mardis, Heather M. Sutton, Xiaobing Zuo, Jonathan S. Lindsey and David M. Tiede pp 2516–2523 DOI: 10.1021/jp808318x Supporting Info

Hydrolytic Deamination of 5-Methylcytosine in Protic MediumA Theoretical Study Vanessa Labet, Christophe Morell, Jean Cadet, Leif A. Eriksson and Andr Grand pp 2524–2533 DOI: 10.1021/jp808902j Supporting Info

Probing the Molecular and Electronic Structure of Norhipposudoric and Hipposudoric Acids from the Red Sweat of Hippopotamus amphibius: A DFT Investigation Vinicio Galasso, Fabio Pichierri pp 2534–2543 DOI: 10.1021/jp809138s Supporting Info

Improper Hydrogen-Bonding CH·Y Interactions in Binary Methanol Systems As Studied by FTIR and Raman Spectroscopy C. Dale Keefe, Elizabeth A. L. Gillis and Lisa MacDonald pp 2544–2550 DOI: 10.1021/jp8092034

Molecular Dynamics Studies of the Structural Change in 1,3-Diamino-2,4,6-trinitrobenzene (DATB) in the Crystalline State under High Pressure Yuji Kohno, Reiko I. Hiyoshi, Yoshitaka Yamaguchi, Shinya Matsumoto, Atsushi Koseki, Osamu Takahashi, Katsuyoshi Yamasaki and Kazuyoshi Ueda pp 2551–2560 DOI: 10.1021/jp809240x Supporting Info

Td B(BO)4−: A Tetrahedral Boron Oxide Cluster Analogous to Boron Hydride Td BH4− Wen-Zhi Yao, Jin-Chang Guo, Hai-Gang Lu and Si-Dian Li pp 2561–2564 DOI: 10.1021/jp809463j

Dissociative Adsorption of Hydrogen Molecule on Aluminum Clusters: Effect of Charge and Doping David J. Henry and Irene Yarovsky pp 2565–2571 DOI: 10.1021/jp809619q

Role of Dynamic Flexibility in Computing Solvatochromic Properties of Dye−Solvent Systems: o-Betaine in Water N. Arul Murugan and Hans Ågren pp 2572–2577 DOI: 10.1021/jp8097395 Supporting Info

Theoretical Study on the Mechanism and Diastereoselectivity of NaBH4 Reduction Yasumitsu Suzuki, Daisuke Kaneno and Shuji Tomoda pp 2578–2583 DOI: 10.1021/jp809966u Supporting Info

Various Unique Coordination Patterns of Hg and DFT Calculations To Determine the Formation of a 3-D Supramoleculer Framework by Covalent and Noncovalent Interactions Hong-Ping Zhou, Peng Wang, Ling-Xia Zheng, Wen-Qian Geng, Jian-Hui Yin, Xiao-Ping Gan, Guo-Yi Xu, Jie-Ying Wu, Yu-Peng Tian, Yu-He Kan, Xu-Tang Tao and Min-Hua Jiang pp 2584–2590 DOI: 10.1021/jp810565w

Effect of a Heteroatom on Bonding Patterns and Triradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene Prashant U. Manohar, Lucas Koziol and Anna I. Krylov pp 2591–2599 DOI: 10.1021/jp810522e Supporting Info

DFT Calculations of Triethyl and Trimethyl Orthoacetate Elimination Kinetics in the Gas Phase Edgar Mrquez, Jos R. Mora, Tania Cordova and Gabriel Chuchani pp 2600–2606 DOI: 10.1021/jp8108336

Looking for High Energy Density Compounds among 1,3-Bishomopentaprismane Derivatives with CN, NC, and ONO2 Groups Limei Qiu, Xuedong Gong, Guixiang Wang, Jian Zheng and Heming Xiao pp 2607–2614 DOI: 10.1021/jp8103408

Axial Asymmetry of the Charge- and Spin-Density Distributions in Π States. Molecular Quadrupole Moments and Hyperfine Coupling Constants of CH, NH, OH, CF, LiO, NO, and FO Pablo J. Bruna and Friedrich Grein pp 2615–2622 DOI: 10.1021/jp807885c

Theoretical Study of the Effect of Structural Modifications on the Hyperpolarizabilities of Indigo Derivatives Prasanta K. Nandi, Nabamita Panja, Tapan K. Ghanty and Tapas Kar pp 2623–2631 DOI: 10.1021/jp807663k

Crystal Structures of n-Alkane with Three Functional Groups in the Middle and at Both Ends Hiroko Yamamoto, Satoshi Teshima and Norio Nemoto, Kohji Tashiro pp 2632–2639 DOI: 10.1021/jp808176n

Polar Covalent Bonds: An AIM Analysis of S,O Bonds Ian Love pp 2640–2646 DOI: 10.1021/jp8106183

Effect of Sulfur Oxidation on the Transmission Mechanism of 4JHH NMR Coupling Constants in 1,3-Dithiane Gisele F. Gauze, Ernani A. Basso, Rubn H. Contreras and Cludio F. Tormena pp 2647–2651 DOI: 10.1021/jp810981z

Electron Density Analysis on the Protonation of Nitriles Jos Luis Lpez, Ana M. Graa and Ricardo A. Mosquera pp 2652–2657 DOI: 10.1021/jp811023x

Issue 12

Building Clusters Atom-by-Atom: From Local Order to Global Order Seyed Mohammad Ghazi, Shahab Zorriasatein and D. G. Kanhere pp 2659–2662 DOI: 10.1021/jp809729p

Probe of the NH Bond Strength in 1La and 1Lb States of 7-azaindole with IR-Dip Spectroscopy: Insights into the Electronic-State Dependence of the Multiple Proton/Hydrogen Transfers in Hydrogen-Bonded Clusters Kenji Sakota and Hiroshi Sekiya pp 2663–2665 DOI: 10.1021/jp900128d

Development of Ultrafast Photochromic Organometallics and Photoinduced Linkage Isomerization of Arene Chromium Carbonyl Derivatives Tung T. To and Edwin J. Heilweil, Charles B. Duke, III, Kristie R. Ruddick, Charles Edwin Webster and Theodore J. Burkey pp 2666–2676 DOI: 10.1021/jp8068909 Supporting Info

Conformational Effects on Excitation Transport along Conjugated Polymer Chains Bernard Van Averbeke and David Beljonne pp 2677–2682 DOI: 10.1021/jp810815d

Effect of Cation Complexation on the Structure of a Conformationally Flexible Multiply Charged Anion: Stabilization of Excess Charge in the Na+·Adenosine 5′-Triphosphate Dianion Ion-Pair Complex Ruth M. Burke and Caroline E. H. Dessent pp 2683–2692 DOI: 10.1021/jp805868u Supporting Info

Counterintuitive Absence of an Excited-State Intramolecular Charge Transfer Reaction with 2,4,6-Tricyanoanilines. Experimental and Computational Results Klaas A. Zachariasse, Sergey I. Druzhinin, Victor A. Galievsky, Sergey Kovalenko, Tamara A. Senyushkina, Peter Mayer, Mathias Noltemeyer, Martial Boggio-Pasqua and Michael A. Robb pp 2693–2710 DOI: 10.1021/jp8078925 Supporting Info

Electric Susceptibility of Sodium-Doped Water Clusters by Beam Deflection lvaro Carrera, Marcos Mobbili and Ernesto Marceca pp 2711–2714 DOI: 10.1021/jp809411p

Combined Theoretical Modeling of Photoexcitation Spectrum of an Isolated Protonated Tyrosine Jang Sook Kwon, Chang Min Choi, Hwan Jin Kim and Nam Joon Kim, Joonkyung Jang, Mino Yang pp 2715–2723 DOI: 10.1021/jp809573a

Binding Energies of O2 and CO to Small Gold, Silver, and Binary Silver−Gold Cluster Anions from Temperature Dependent Reaction Kinetics Measurements Thorsten M. Bernhardt, Jan Hagen, Sandra M. Lang, Denisia M. Popolan, Liana D. Socaciu-Siebert and Ludger Wste pp 2724–2733 DOI: 10.1021/jp810055q

Real-Time Observation of Formation and Relaxation Dynamics of NH4 in (CH3OH)m(NH3)n Clusters Yuji Yamada, Yoko Nishino, Akimasa Fujihara, Haruki Ishikawa and Kiyokazu Fuke pp 2734–2744 DOI: 10.1021/jp810266a

Water Evaporation Studied by In Situ Time-Resolved Infrared Spectroscopy Plinio Innocenzi, Luca Malfatti, Massimo Piccinini, Augusto Marcelli and David Grosso pp 2745–2749 DOI: 10.1021/jp806608d Supporting Info

The Interpretation of Sulfur K-Edge XANES Spectra: A Case Study on Thiophenic and Aliphatic Sulfur Compounds A. Mijovilovich, L. G. M. Pettersson, S. Mangold, M. Janousch, J. Susini, M. Salome, F. M. F. de Groot and B. M. Weckhuysen pp 2750–2756 DOI: 10.1021/jp806823c

Investigating Tryptophan Quenching of Fluorescein Fluorescence under Protolytic Equilibrium Denisio M. Togashi, Boguslaw Szczupak, Alan G. Ryder, Amandine Calvet and Muireann O’Loughlin pp 2757–2767 DOI: 10.1021/jp808121y

Sum Frequency Generation Vibrational Spectra: The Influence of Experimental Geometry for an Absorptive Medium or Media Roger L. York, Yimin Li, George J. Holinga and Gabor A. Somorjai pp 2768–2774 DOI: 10.1021/jp808629r

Parameter Identification for Chemical Reaction Systems Using Sparsity Enforcing Regularization: A Case Study for the Chlorite−Iodide Reaction Philipp Kgler, Erwin Gaubitzer and Stefan Mller pp 2775–2785 DOI: 10.1021/jp808792u

Length and Time-Dependent Rates in Diffusion-Controlled Reactions with Conjugated Polymers Paiboon Sreearunothai, Sadayuki Asaoka, Andrew R. Cook and John R. Miller pp 2786–2795 DOI: 10.1021/jp809413x Supporting Info

Inelastic Neutron Scattering Study of Confined Surface Water on Rutile Nanoparticles Elinor C. Spencer, Andrey A. Levchenko, Nancy L. Ross, Alexander I. Kolesnikov, Juliana Boerio-Goates, Brian F. Woodfield, Alexandra Navrotsky and Guangshe Li pp 2796–2800 DOI: 10.1021/jp8109918 Supporting Info

Measurement of Heterogeneous Reaction Rates during Indium-Mediated Allylation Isabel A. Olson, Anne M. Sessler, Jodi L. Connell, Esthefanie Giordano, Yessica Y. Baez Sosa, Salvador W. Zavaleta and Walter J. Bowyer pp 2801–2808 DOI: 10.1021/jp811111e

Resonant Multiphoton Fragmentation Spectrum of Niobium Dimer Cation M. Aydin and John R. Lombardi pp 2809–2820 DOI: 10.1021/jp809089y

Microwave and Quantum Chemical Study of Propargyl Selenocyanate (HCCCH2SeCN) Harald Møllendal, Rajmund Mokso and Jean-Claude Guillemin pp 2821–2825 DOI: 10.1021/jp810810f Supporting Info

Reaction of Chloromethyl Radical with Dioxygen: Formation of the Chloromethylperoxy Radical and Its Photodissociation in Solid Argon Mingfei Zhou, Renhu Ma, Dongmei Yuan and Mohua Chen pp 2826–2830 DOI: 10.1021/jp809683n

Resonance Raman Characterization of Different Forms of Ground-State 8-Bromo-7-hydroxyquinoline Caged Acetate in Aqueous Solutions Hui-Ying An, Chensheng Ma, Jameil L. Nganga, Yue Zhu, Timothy M. Dore and David Lee Phillips pp 2831–2837 DOI: 10.1021/jp809586h Supporting Info

Multichannel RRKM-TST and Direct-Dynamics VTST Study of the Reaction of Hydroxyl Radical with Furan S. Hosein Mousavipour, Shapour Ramazani and Zahra Shahkolahi pp 2838–2846 DOI: 10.1021/jp807122m

Fluorescence Decay Characteristics of Indole Compounds Revealed by Time-Resolved Area-Normalized Emission Spectroscopy Takuhiro Otosu, Etsuko Nishimoto and Shoji Yamashita pp 2847–2853 DOI: 10.1021/jp8078937

Influence of Intermolecular Hydrogen Bonding on the Photochromic Cycle of the Aromatic Schiff Base N,N′-Bis(salicylidene)-p-phenylenediamine in Solution Marcin Ziółek, Gotard Burdziski and Jerzy Karolczak pp 2854–2864 DOI: 10.1021/jp803850n Supporting Info

Kinetics and Mechanism for the Sonochemical Degradation of a Nonionic Surfactant Ritu Singla, Franz Grieser and Muthupandian Ashokkumar pp 2865–2872 DOI: 10.1021/jp808968e

Interaction of Water Highly Diluted in 1-Alkyl-3-methyl Imidazolium Ionic Liquids with the PF6− and BF4− Anions Y. Danten, M. I. Cabao and M. Besnard pp 2873–2889 DOI: 10.1021/jp8108368

Halide Vacancies Created by the Heterogeneous Reaction of OH with Alkali Halide Single Crystals Matthew A. Brown, Theresa M. McIntire, Viktor Johnek and John C. Hemminger pp 2890–2895 DOI: 10.1021/jp807731s

Is Cerocene Really a Ce(III) Compound? All-Electron Spin−Orbit Coupled CASPT2 Calculations on M(η8-C8H8)2 (M = Th, Pa, Ce) Andrew Kerridge, Rosemary Coates and Nikolas Kaltsoyannis pp 2896–2905 DOI: 10.1021/jp807804w

Theoretical and Experimental Investigation on the Rotational Isomerism in α-Fluoroacetophenones Barbara C. Fiorin, Ernani A. Basso, Cludio F. Tormena, Roberto Rittner and Raymond J. Abraham pp 2906–2913 DOI: 10.1021/jp808048s

X-ray Absorption Spectroscopy of VOCl3, CrO2Cl2, and MnO3Cl: An Experimental and Theoretical Study G. Fronzoni, M. Stener and P. Decleva, M. de Simone, M. Coreno, P. Franceschi, C. Furlani, K. C. Prince pp 2914–2925 DOI: 10.1021/jp808720z Supporting Info

Quantum-Mechanical Calculations of Resonance Raman Intensities: The Weighted-Gradient Approximation Andrzej A. Jarzcki pp 2926–2934 DOI: 10.1021/jp8095715

Infrared Spectrum of Phosphoenol Pyruvate: Computational and Experimental Studies Maria E. Rudbeck, Saroj Kumar, Maria-Andrea Mroginski, Sten O. Nilsson Lill, Margareta R. A. Blomberg and Andreas Barth pp 2935–2942 DOI: 10.1021/jp809638u Supporting Info

Homonuclear versus Heteronuclear Resonance-Assisted Hydrogen Bonds: Tautomerism, Aromaticity, and Intramolecular Hydrogen Bonding in Heterocyclic Systems with Different Exocyclic Proton Donor/Acceptor Roman I. Zubatyuk, Oleg V. Shishkin, Leonid Gorb and Jerzy Leszczynski pp 2943–2952 DOI: 10.1021/jp8100859

Donor−Acceptor Tubular Nanoaggregates of Cyclic Oligothiophenes. A Theoretical Study Manuel Garcia, Estrella Ramos, Patricia Guadarrama and Serguei Fomine pp 2953–2960 DOI: 10.1021/jp810722b Supporting Info

A Dependence on the Petal Number of the Static and Dynamic First Hyperpolarizability for Electride Molecules: Many-Petal-Shaped Li-Doped Cyclic Polyamines Zong-Jun Li, Zhi-Ru Li, Fang-Fang Wang, Cheng Luo, Fang Ma, Di Wu, Qin Wang and Xu-Ri Huang pp 2961–2966 DOI: 10.1021/jp8109012 Supporting Info

Ionic Hydrogen-Bond Networks and Ion Solvation. 1. An Efficient Monte Carlo/Quantum Mechanical Method for Structural Search and Energy Computations: Ammonium/Water Yi-Lei Zhao, Michael Meot-Ner (Mautner) and Carlos Gonzalez pp 2967–2974 DOI: 10.1021/jp808486k

Computational Study of the Reaction SH + O2 Chenlai (Ryan) Zhou, Karina Sendt and Brian S. Haynes pp 2975–2981 DOI: 10.1021/jp810105e Supporting Info

Mechanistic Studies of Ligand Fluxionality in [M(η5-Cp)(η1-Cp)(L)2]n Alireza Ariafard, Elham S. Tabatabaie and Brian F. Yates pp 2982–2989 DOI: 10.1021/jp810032a Supporting Info

Inductive Effects on Proton Affinity of Benzene Derivatives: Analysis Using Fictitious Hydrogen Atoms Elise Dumont and Patrick Chaquin pp 2990–2994 DOI: 10.1021/jp806871r

A CASPT2 Theoretical Study of the Kinetics of the 2-, 3-, and 4-Methylbenzylperoxy Radical Isomerization Sbastien Canneaux, Florent Louis, Marc Ribaucour, Abderrahman El Bakali and Jean-Franois Pauwels pp 2995–3003 DOI: 10.1021/jp811137d Supporting Info

Issue 13

Benzenium−Ethene Complex: A Fundamental Problem for Standard Second-Order Møller−Plesset Theory Tobias Schwabe and Stefan Grimme pp 3005–3008 DOI: 10.1021/jp9003938

Structures and Properties of Electronically Excited Chromophores in Solution from the Polarizable Continuum Model Coupled to the Time-Dependent Density Functional Theory Benedetta Mennucci, Chiara Cappelli, Ciro Achille Guido, Roberto Cammi and Jacopo Tomasi pp 3009–3020 DOI: 10.1021/jp8094853

Excited-State Proton Transfer to Solvent from Phenol and Cyanophenols in Water Shigeo Kaneko, Shigeyoshi Yotoriyama, Hitoshi Koda and Seiji Tobita pp 3021–3028 DOI: 10.1021/jp8086489 Supporting Info

Reactions of Neutral Vanadium Oxide Clusters with Methanol Feng Dong, Scott Heinbuch, Yan Xie, Jorge J. Rocca and Elliot R. Bernstein pp 3029–3040 DOI: 10.1021/jp807589q

Ultrafast Dynamics of Isolated Phenylcarbenes Followed by Femtosecond Time-Resolved Velocity Map Imaging Bastian Noller, Lionel Poisson, Raman Maksimenka, Oliver Gobert, Ingo Fischer and J. M. Mestdagh pp 3041–3050 DOI: 10.1021/jp810974m Supporting Info

Mode-Specific Vibrational Energy Relaxation of Amide I′ and II′ Modes in N-Methylacetamide/Water Clusters: Intra- and Intermolecular Energy Transfer Mechanisms Yong Zhang, Hiroshi Fujisaki and John E. Straub pp 3051–3060 DOI: 10.1021/jp8109995 Supporting Info

Effect of a Gradient Static Magnetic Field on an Unstirred Belousov−Zhabotinsky Reaction by Changing the Thickness of the Medium Hideyuki Okano, Hiroyuki Kitahata and Daisuke Akai pp 3061–3067 DOI: 10.1021/jp8045565

Temperature and Solvent Effects on Radical Scavenging Ability of Phenols Velmurugan Thavasi, Ryan Phillip Anthony Bettens and Lai Peng Leong pp 3068–3077 DOI: 10.1021/jp806679v

Blue Shifting C−H···O Hydrogen Bonded Complexes between Chloroform and Small Cyclic Ketones: Ring-Size Effects on Stability and Spectral Shifts Anamika Mukhopadhyay, Moitrayee Mukherjee, Prasenjit Pandey, Amit K. Samanta, Biman Bandyopadhyay and Tapas Chakraborty pp 3078–3087 DOI: 10.1021/jp900473w Supporting Info

Self-Assembly of Hydrogensquarates: Crystal Structures and Properties B. B. Koleva, T. Kolev, R. W. Seidel, M. Spiteller, H. Mayer-Figge and W. S. Sheldrick pp 3088–3095 DOI: 10.1021/jp8106233 Supporting Info

Long-Lived Photogenerated States of α-Oligothiophene−Acridinium Dyads Have Triplet Character Jingqiu Hu, Bing Xia, Duoduo Bao, Amy Ferreira, Jiandi Wan, Guilford Jones, II and Valentine I. Vullev pp 3096–3107 DOI: 10.1021/jp810909v

Acryloyl Chloride and Acryloyl Isocyanate (CH2CHC(O)X, X = Cl, NCO): A HeI Photoelectron Spectroscopy and Theoretical Study Maofa Ge, Chunping Ma and Wei Xue pp 3108–3115 DOI: 10.1021/jp8110277 Supporting Info

Kinetics of the Single-Crystal to Single-Crystal Two-Photon Photodimerization of α-trans-Cinnamic Acid to α-Truxillic Acid Jason B. Benedict and Philip Coppens pp 3116–3120 DOI: 10.1021/jp809170t Supporting Info

Matrix Infrared Spectroscopic and Theoretical Studies on the Reactions of Late Lanthanoid Atoms with Nitrous Oxide in Excess Argon Ling Jiang and Qiang Xu pp 3121–3126 DOI: 10.1021/jp809549u Supporting Info

A Simple Method of Gas Evolution Measurement Suitable for Analysis of Batch Oscillating Reactions: Briggs−Rauscher System with Acetone Revisited Erik Szabo and Peter evk pp 3127–3132 DOI: 10.1021/jp809969e Supporting Info

Stationary Periodical Structure Emitting an Infinite Number of Traveling Impulses in a Model of a One-Dimensional Infinite Excitable Reaction−Diffusion System Andrzej L. Kawczyski pp 3133–3136 DOI: 10.1021/jp810125t

Rotational Spectra and Conformational Analysis of Diethylsilane and Diethyldifluorosilane Sean A. Peebles, Michal M. Serafin and Rebecca A. Peebles, Gamil A. Guirgis, Howard D. Stidham pp 3137–3142 DOI: 10.1021/jp811049n Supporting Info

Raman Spectroscopic Study on the Solvation of p-Aminobenzonitrile in Supercritical Water and Methanol K. Osawa, T. Hamamoto, T. Fujisawa, M. Terazima, H Sato and Y. Kimura pp 3143–3154 DOI: 10.1021/jp8111606 Supporting Info

Atmospheric Chemistry of 4:2 Fluorotelomer Acrylate [C4F9CH2CH2OC(O)CHCH2]: Kinetics, Mechanisms, and Products of Chlorine-Atom- and OH-Radical-Initiated Oxidation Craig M. Butt, Cora J. Young and Scott A. Mabury, Michael D. Hurley and Timothy J. Wallington pp 3155–3161 DOI: 10.1021/jp810358k

Self-Consistent Charge Equilibration Method and Its Application to Au13Nan (n = 1,10) Clusters Min Zhang and Ren Fournier pp 3162–3170 DOI: 10.1021/jp8063273

Derivatives of Spiropentadiene Dication: New Species with Planar Tetracoordinate Carbon (ptC) atom Caio L. Firme, Octvio A. C. Antunes, Pierre M. Esteves and Rodrigo J. Corra pp 3171–3176 DOI: 10.1021/jp807400j

Kinetics of Enol Formation from Reaction of OH with Propene Lam K. Huynh, Hongzhi R. Zhang, Shaowen Zhang, Eric Eddings, Adel Sarofim, Matthew E. Law, Phillip R. Westmoreland and Thanh N. Truong pp 3177–3185 DOI: 10.1021/jp808050j Supporting Info

Effect of Methoxy Substituents on the Structural and Electronic Properties of Fluorinated Cyclobutenes: A Study of Hexafluorocyclobutene and Its Vinyl Methoxy Derivatives by XRD and Periodic DFT Calculations Leonardo Lo Presti, Arkady Ellern, Riccardo Destro and Bruno Lunelli pp 3186–3196 DOI: 10.1021/jp8084809 Supporting Info

First Calculations of 15N−15N J Values and New Calculations of Chemical Shifts for High Nitrogen Systems: A Comment on the Long Search for HN5 and Its Pentazole Anion S. Ajith Perera, Adriana Greguov and Rodney J. Bartlett pp 3197–3201 DOI: 10.1021/jp809267y

Bonding Nature of Open-Lantern-type Dinuclear Cr(II) Complexes. Theoretical Study with the MRMP2 Method Yusaku I. Kurokawa, Yoshihide Nakao and Shigeyoshi Sakaki pp 3202–3209 DOI: 10.1021/jp809597m Supporting Info

Prediction of Electron Densities, the Respective Laplacians, and Ellipticities in Bond-Critical Points of Phenyl−CH−Bonds via Linear Relations to Parameters of Inherently Localized CD Stretching Vibrations and 1H NMR-Shifts Martin Presselt, Christoph Schnedermann, Michael Schmitt and Jrgen Popp* pp 3210–3222 DOI: 10.1021/jp809601a Supporting Info

Complete Set of Critical Points on the C60H+ Potential Energy Surface Martin ala, Milan Hodoek, Sundaram Arulmozhiraja and Toshihiro Fujii pp 3223–3226 DOI: 10.1021/jp8101145

Dynamical Behavior of the H2 Molecule of the PtH(H2)[P(t-Bu)3]2+ Complex. A Theory of Chemical Reactivity Toshiaki Matsubara pp 3227–3236 DOI: 10.1021/jp810336u Supporting Info

Theoretical Study of the 1:1 Complexes between Carbon Monoxide and Hypohalous Acids Fernando Blanco, Ibon Alkorta, Mohammad Solimannejad and Jose Elguero pp 3237–3244 DOI: 10.1021/jp810462h Supporting Info

Remarkable Blue Shifts of C−H and N−H Stretching Frequencies in the Interaction of Monosubstituted Formaldehyde and Thioformaldehyde with Nitrosyl Hydride Nguyen Tien Trung, Tran Thanh Hue and Minh Tho Nguyen pp 3245–3253 DOI: 10.1021/jp810826z Supporting Info

QTAIM Study on the Degenerate Cope Rearrangements of 1,5-Hexadiene and Semibullvalene Eric C. Brown, Richard F. W. Bader and Nick H. Werstiuk pp 3254–3265 DOI: 10.1021/jp8109385 Supporting Info

Energetic vs Synergetic Stability: A Theoretical Study Carolina Estarellas, Antonio Frontera, David Quionero, Ibon Alkorta, Pere M. Dey and Jose Elguero pp 3266–3273 DOI: 10.1021/jp811345e Supporting Info

Effect of Substitutional N on Important Chemical Vapor Deposition Diamond Growth Steps T. Van Regemorter and K. Larsson pp 3274–3284 DOI: 10.1021/jp811505w

Reaction Enthalpies Using the Neural-Network-Based X1 Approach: The Important Choice of Input Descriptors Matthew D. Wodrich and Clmence Corminboeuf pp 3285–3290 DOI: 10.1021/jp9002005 Supporting Info

Combined QM/MM MD Study of HCOO−−Water Hydrogen Bonds in Aqueous Solution Apirak Payaka, Anan Tongraar and Bernd Michael Rode pp 3291–3298 DOI: 10.1021/jp810341u

Spin State Splitting in Carbon Gasification Models Terry J. Frankcombe pp 3299–3302 DOI: 10.1021/jp900415j Supporting Info

Issue 14

Photodissociation Dynamics of Alkyl Nitrites at 266 and 355 nm: The OH Product Channel Xian-Fang Yue, Ju-Long Sun, Hong-Ming Yin, Qiang Wei and Ke-Li Han pp 3303–3310 DOI: 10.1021/jp810731d

Triplet Excited States of Some Thiophene and Triazole Substituted Platinum(II) Acetylide Chromophores Eirik Glimsdal, Ingunn Dragland, Marcus Carlsson, Bertil Eliasson, Thor Bernt Melø and Mikael Lindgren pp 3311–3320 DOI: 10.1021/jp8083277

Phases of Solid Methanol scar Glvez, Beln Mat, Beatriz Martn-Llorente, Vctor J. Herrero and Rafael Escribano pp 3321–3329 DOI: 10.1021/jp810239r

Electron Transfer in the Supramolecular Donor−Acceptor Dyad of Zinc Porphycene Mamoru Fujitsuka, Hisashi Shimakoshi, Sachiko Tojo, Lingli Cheng, Daisuke Maeda, Yoshio Hisaeda and Tetsuro Majima pp 3330–3335 DOI: 10.1021/jp810617a

Infrared Spectra and Density Functional Theory Calculations of Group 10 Transition Metal Sulfide Molecules and Complexes Binyong Liang, Xuefeng Wang and Lester Andrews pp 3336–3343 DOI: 10.1021/jp810795q

Time-Resolved Resonance Raman and Density Functional Theory Investigation of the Photoreactions of Benzophenone in Aqueous Solution Yong Du, Jiadan Xue, Mingde Li and David Lee Phillips pp 3344–3352 DOI: 10.1021/jp811173x Supporting Info

Borazine and Benzene Homo- and Heterodimers Holger F. Bettinger, Tapas Kar and Elsa Snchez-Garca pp 3353–3359 DOI: 10.1021/jp808173h

Where is Electronic Energy Stored in Adenosine Triphosphate? Alya A. Arabi and Chrif F. Matta pp 3360–3368 DOI: 10.1021/jp811085c

Computational Studies of Load-Dependent Guest Dynamics and Free Energies of Inclusion for CO2 in Low-Density p-tert-Butylcalix[4]arene at Loadings up to 2:1 John L. Daschbach, Xiuquan Sun, Tsun-Mei Chang, Praveen K. Thallapally, B. Peter McGrail and Liem X. Dang pp 3369–3374 DOI: 10.1021/jp808490g

Theoretical Studies on Structures and Spectroscopic Properties of Self-Assembled Bis(2,4,8,10-tetramethyl-9-methoxycarbonylethyldipyrrin-3-yl)methane with Co(II) Wei Li, Feng Yang, Zengdong Wang, Jiming Hu and Jinshi Ma pp 3375–3381 DOI: 10.1021/jp808793s Supporting Info

Structure and Aromaticity of B6H5+ Cation: A Novel Borhydride System Containing Planar Pentacoordinated Boron Hong-Lang Yu, Rui-Li Sang and Yun-Ying Wu pp 3382–3386 DOI: 10.1021/jp809599z Supporting Info

Experimental and Theoretical Study of Hydrogen Thiocarbonate for Heterogeneous Reaction of Carbonyl Sulfide on Magnesium Oxide Yongchun Liu and Hong He pp 3387–3394 DOI: 10.1021/jp809887c

Simplest Neutral Singlet C2E4 (E = Al, Ga, In, and Tl) Global Minima with Double Planar Tetracoordinate Carbons: Equivalence of C2 Moieties in C2E4 to Carbon Centers in CAl42− and CAl5+ Yan-Bo Wu, Hai-Gang Lu, Si-Dian Li and Zhi-Xiang Wang pp 3395–3402 DOI: 10.1021/jp8099187 Supporting Info

Experimental and Theoretical Study of the Br···N Halogen Bond in Complexes of 1,4-Dibromotetrafluorobenzene with Dipyridyl Derivatives Alessandra Forni pp 3403–3412 DOI: 10.1021/jp8107182 Supporting Info

Structures and Properties of Closed Ladderanes C24H24, Laddersilanes Si24H24, and Their Nitrogen-Containing Isoelectronic Equivalents: A G3(MP2) Investigation Xin Wang and Kai-Chung Lau, Wai-Kee Li pp 3413–3419 DOI: 10.1021/jp900161s Supporting Info

Aluminum−Nitrogen Rings and Cages with Organic Handles: A Theoretical Study Cong Trinh, Alexey Y. Timoshkin and Gernot Frenking pp 3420–3426 DOI: 10.1021/jp805904e Supporting Info

Issue 15

Nonadiabatic Mixed Quantum−Classical Dynamic Simulation of π-Stacked Oligophenylenevinylenes Fabio Sterpone, Michael J. Bedard-Hearn, Peter J. Rossky pp 3427–3430 DOI: 10.1021/jp901229z

Distribution of Vibrational States of CO2 in the Reaction O(1D) + CO2 from Time-Resolved Fourier Transform Infrared Emission Spectra Hui-Fen Chen, Hung-Chu Chiang, Hiroyuki Matsui and Soji Tsuchiya, Yuan-Pern Lee pp 3431–3437 DOI: 10.1021/jp807501c

Excited-State Forms of 2-Methylamino-6-methyl-4-nitropyridine N-Oxide and 2-Butylamino-6-methyl-4-nitropyridine N-Oxide Artur Makarewicz, Anna Szemik-Hojniak, Gert van der Zwan and Irena Deperasiska pp 3438–3446 DOI: 10.1021/jp8073927

Mapping the Distribution of Ion Positions as a Function of Quadrupole Ion Trap Mass Spectrometer Operating Parameters to Optimize Infrared Multiphoton Dissociation Philip M. Remes and Gary L. Glish pp 3447–3454 DOI: 10.1021/jp808955w

IR-UV Double Resonance Spectroscopy of the Hydrated Clusters of Guanosine and 9-Methylguanine: Evidence for Hydration Structures Involving the Sugar Group Hiroyuki Saigusa, Shu-hei Urashima and Hiroya Asami pp 3455–3462 DOI: 10.1021/jp810536k

Laser-Controlled Dissociation of C2H22+: Ehrenfest Dynamics Using Time-Dependent Density Functional Theory Wenkel Liang, Christine M. Isborn and Xiaosong Li pp 3463–3469 DOI: 10.1021/jp811431u

A Comparative Study of the H + FO (v = 0, j = 0) → (OH + F)/(HF + O) Reaction from QM and QCT Methods T. S. Chu, H. Zhang, S. P. Yuan, A. P. Fu, H. Z. Si, F. H. Tian and Y. B. Duan pp 3470–3475 DOI: 10.1021/jp9003505

Three Intermolecular Bonds Form a Weak but Rigid Complex: O(CH3)2···N2O Kenji Yamanou, Yoshio Tatamitani and Teruhiko Ogata pp 3476–3480 DOI: 10.1021/jp809450y Supporting Info

Additivity of Substituent Effects. Core-Ionization Energies and Substituent Effects in Fluoromethylbenzenes Thomas X. Carroll, T. Darrah Thomas, Leif J. Sæthre and Knut J. Børve pp 3481–3490 DOI: 10.1021/jp810612x Supporting Info

Joint Experimental and Theoretical Studies of the Mechanism for the Gas Phase Elimination Kinetics of Methyl 2,2-Dimethyl-3-hydroxypropionate Alexandra Rotinov, Beatriz Ramirez, Luz Escalante, Desiree Pereira, Tania Crdova and Gabriel Chuchani pp 3491–3497 DOI: 10.1021/jp810649w

Relative Tropospheric Photolysis Rates of Acetaldehyde and Formaldehyde Isotopologues Measured at the European Photoreactor Facility Elna J. K. Nilsson, Lihn Bache-Andreassen, Matthew S. Johnson and Claus J. Nielsen pp 3498–3504 DOI: 10.1021/jp811113c Supporting Info

Another Treatment of Fluorescence Polarization Microspectroscopy and Imaging Jacek J. Fisz pp 3505–3516 DOI: 10.1021/jp811117a

Thermally Induced Sigmatropic Isomerization of Pseudosaccharyl Allylic Ether A. Gmez-Zavaglia, A. Kaczor, R. Almeida, M. L. S. Cristiano, M. E. S. Eusbio, T. M. R. Maria, P. Mobili and R. Fausto pp 3517–3522 DOI: 10.1021/jp8112254 Supporting Info

Reinvestigation of the Branching Ratio of the CN + O2 Reaction Wenhui Feng and John F. Hershberger pp 3523–3527 DOI: 10.1021/jp811364k

Observation and Characterization of the CH3S(O)CH− and CH3S(O)CH−·H2O Carbene Anions by Photoelectron Imaging and Photofragment Spectroscopy Luis Velarde, Terefe Habteyes, Richard S. Glass and Andrei Sanov pp 3528–3534 DOI: 10.1021/jp811323q

The C−H Stretch Intensities of Polycyclic Aromatic Hydrocarbon Cations. Origins and Astrophysical Implications Timothy W. Schmidt, Thomas Pino and Philippe Bréchignac pp 3535–3541 DOI: 10.1021/jp900931e

Mechanism of Base-Promoted Dehydrochlorination of Pentachloroethane: Concerted or Stepwise? Xiandong Liu and Evert Jan Meijer pp 3542–3544 DOI: 10.1021/jp900944g

Effect of Halogenation on the Mechanism of the Atmospheric Reactions between Methylperoxy Radicals and NO. A computational Study Agnie M. Kosmas, Zoi Salta and Antonija Lesar pp 3545–3554 DOI: 10.1021/jp808895a Supporting Info

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures Desiree M. Bates and Gregory S. Tschumper pp 3555–3559 DOI: 10.1021/jp8105919 Supporting Info

Intramolecular Addition of Cysteine Thiyl Radical to Phenylalanine and Tyrosine in Model Peptides, Phe (CysS•) and Tyr(CysS•): A Computational Study Sergej Naumov and Christian Schneich pp 3560–3565 DOI: 10.1021/jp8076358 Supporting Info

Trinuclear Copper(I) Complex Containing 3,4,9,10,15,16-Hexamethyl-1,6,7,12,13,18-hexaazatrinaphthylene: A Structural, Spectroscopic, and Computational Study Samuel J. Lind, Timothy J. Walsh, Allan G. Blackman, Matthew I. J. Polson, Garth I. S. Irwin and Keith C. Gordon pp 3566–3575 DOI: 10.1021/jp808179m

Prediction of Remarkably Large Second-Order Nonlinear Optical Properties of Organoimido-Substituted Hexamolybdates Muhammad Ramzan Saeed Ashraf Janjua, Chun-Guan Liu, Wei Guan, Jia Zhuang, Shabbir Muhammad, Li-Kai Yan and Zhong-Min Su pp 3576–3587 DOI: 10.1021/jp808707q

Linear Energy Relationships for the Octahedral Preference of Mg, Ca and Transition Metal Ions George Pontikis, James Borden, Vclav Martnek and Jan Florin pp 3588–3593 DOI: 10.1021/jp808928f Supporting Info

Interpretation of Raman and Raman Optical Activity Spectra of a Flexible Sugar Derivative, the Gluconic Acid Anion Jakub Kaminsk, Josef Kapitn, Vladimr Baumruk, Lucie Bednrov and Petr Bou pp 3594–3601 DOI: 10.1021/jp809210n

Abstraction Reactions of Heavy Cyclobutenes with Carbon Tetrachloride. A Theoretical Study Chi-Hui Chen, Jun Hsiao and Ming-Der Su pp 3602–3609 DOI: 10.1021/jp809525h Supporting Info

Density Functional Theory Calculations of Solid Nitromethane under Hydrostatic and Uniaxial Compressions with Empirical van der Waals Correction M. W. Conroy, I. I. Oleynik, S. V. Zybin and C. T. White pp 3610–3614 DOI: 10.1021/jp809843k

Hydrogen Bonds between Zwitterions: Intermediate between Classical and Charge-Assisted Ones. A Case Study Yulia V. Nelyubina, Mikhail Yu. Antipin and Konstantin A. Lyssenko pp 3615–3620 DOI: 10.1021/jp809898g Supporting Info

Raman Spectroscopy Study and First-Principles Calculations of the Interaction between Nucleic Acid Bases and Carbon Nanotubes Stepan G. Stepanian, Maksym V. Karachevtsev, Alexander Yu. Glamazda, Victor A. Karachevtsev and L. Adamowicz pp 3621–3629 DOI: 10.1021/jp810205a Supporting Info

2- and 3-Acetylpyrroles: A Combined Calorimetric and Computational Study Ana Filipa L. O. M. Santos, Jos R. B. Gomes and Manuel A. V. Ribeiro da Silva pp 3630–3638 DOI: 10.1021/jp810407m Supporting Info

Density Functional Theory in Prediction of Four Stepwise Protonation Constants for Nitrilotripropanoic Acid (NTPA) Krishna K. Govender and Ignacy Cukrowski pp 3639–3647 DOI: 10.1021/jp811044b Supporting Info

Estimation of Molecular Acidity via Electrostatic Potential at the Nucleus and Valence Natural Atomic Orbitals Shubin Liu and Lee G. Pedersen pp 3648–3655 DOI: 10.1021/jp811250r

Heats of Formation and Bond Dissociation Energies of the Halosilanes, Methylhalosilanes, and Halomethylsilanes Daniel J. Grant and David A. Dixon pp 3656–3661 DOI: 10.1021/jp811386v Supporting Info

Matrix Photochemistry, Photoelectron Spectroscopy, Solid-Phase Structure, and Ring Strain Energy of β-Propiothiolactone Nahir Y. Dugarte, Mauricio F. Erben, Rosana M. Romano, Roland Boese, Mao-Fa Ge, Yao Li and Carlos O. Della Vdova pp 3662–3672 DOI: 10.1021/jp811480v Supporting Info

Dichlorocarbene Addition to C60 from the Trichloromethyl Anion: Carbene Mechanism or Bingel Mechanism? Xingfa Gao, Kazuya Ishimura, Shigeru Nagase and Zhongfang Chen pp 3673–3676 DOI: 10.1021/jp900265g Supporting Info

Theoretical Study of the 5-Aminotetrazole Thermal Decomposition Vitaly G. Kiselev and Nina P. Gritsan pp 3677–3684 DOI: 10.1021/jp900285y Supporting Info

A Mechanistic Study of SN2 Reaction in a Diol Solvent Suk Im, Sung-Woo Jang, Hye-Rim Kim, Young-Ho Oh, Sung-Woo Park and Sungyul Lee, Dae Yoon Chi pp 3685–3689 DOI: 10.1021/jp900576x Supporting Info

Comparison of G3 and G4 Theories for Radical Addition and Abstraction Reactions Ching Yeh Lin, Jennifer L. Hodgson, Mansoor Namazian and Michelle L. Coote pp 3690–3697 DOI: 10.1021/jp900649j Supporting Info

Steric Effect: Partitioning in Atomic and Functional Group Contributions Miquel Torrent-Sucarrat, Shubin Liu and Frank De Proft pp 3698–3702 DOI: 10.1021/jp8096583

Quantitative Structure−Property Relationship Estimation of Cation Binding Affinity of the Common Amino Acids Jess Jover, Ramn Bosque and Joaquim Sales pp 3703–3708 DOI: 10.1021/jp810391z

Issue 16

Tribute to George C. Schatz Mark A. Ratner, Richard P. Van Duyne, Lasse Jensen, Diego Troya pp 3709–3710 DOI: 10.1021/jp9020596

Autobiography of George C. Schatz George C. Schatz pp 3711–3716 DOI: 10.1021/jp901789m

Students, Postdocs, and Collaborators of George C. Schatz p 3717 DOI: 10.1021/jp901787y

Curriculum Vitae of George C. Schatz p 3718 DOI: 10.1021/jp901790d

List of Publications of George C. Schatz pp 3719–3736 DOI: 10.1021/jp901786n

Ultrafast FRET in a Room Temperature Ionic Liquid Microemulsion: A Femtosecond Excitation Wavelength Dependence Study Aniruddha Adhikari, Dibyendu Kumar Das, Dibyendu Kumar Sasmal and Kankan Bhattacharyya pp 3737–3743 DOI: 10.1021/jp808777w

Structure and Stability of Water Chains (H2O)n, n = 5−20 R. Parthasarathi, M. Elango, V. Subramanian and N. Sathyamurthy pp 3744–3749 DOI: 10.1021/jp806793e Supporting Info

Active Sites for H2 Adsorption and Activation in Au/TiO2 and the Role of the Support Merc Boronat, Francesc Illas and Avelino Corma pp 3750–3757 DOI: 10.1021/jp808271y Supporting Info

Time-Resolved Studies of the Reactions of CN Radical Complexes with Alkanes, Alcohols, and Chloroalkanes Andrew C. Crowther, Stacey L. Carrier, Thomas J. Preston and F. Fleming Crim pp 3758–3764 DOI: 10.1021/jp8084099 Supporting Info

Substrate Driven Photochemistry of CdSe Quantum Dot Films: Charge Injection and Irreversible Transformations on Oxide Surfaces Kevin Tvrdy and Prashant V. Kamat pp 3765–3772 DOI: 10.1021/jp808562x Supporting Info

Imaging Studies of the Photodissociation of NH3+ and ND3+ Cations Alexander D. Webb, N. Hendrik Nahler and Michael N. R. Ashfold pp 3773–3778 DOI: 10.1021/jp808854d

Nanoscale Molecular Transport: The Case of Dip-Pen Nanolithography Louise R. Giam, Yuhuang Wang and Chad A. Mirkin pp 3779–3782 DOI: 10.1021/jp809061e Supporting Info

Silver Cluster Chromophores for Absorption Enhancement of Peptides Alexander Kulesza, Roland Mitri and Vlasta Bonai-Kouteck pp 3783–3788 DOI: 10.1021/jp809118q Supporting Info

Quantum Dynamics of the Vibrations of Helium Bound to the Nanosurface of a Large Planar Organic Molecule: Phthalocyanine·He van der Waals Complex Brittney R. Gibbons, Minzhong Xu and Zlatko Bai pp 3789–3798 DOI: 10.1021/jp809410s

Mechanism of the Cooperative Adsorption of Oppositely Charged Nanoparticles Konstantin V. Tretiakov, Kyle J. M. Bishop, Bartlomiej Kowalczyk, Archana Jaiswal, Mark A. Poggi and Bartosz A. Grzybowski pp 3799–3803 DOI: 10.1021/jp809447m

Intramolecular Dynamics of RS−SR′ Systems (R, R′ = H, F, Cl, CH3, C2 H5): Torsional Potentials, Energy Levels, Partition Functions Vincenzo Aquilanti, Mirco Ragni, Ana C. P. Bitencourt, Glauciete S. Maciel and Frederico V. Prudente pp 3804–3813 DOI: 10.1021/jp8094215

Free Energy Barrier Estimation for the Dissociation of Charged Protein Complexes in the Gas Phase Surajith N. Wanasundara and Mark Thachuk pp 3814–3821 DOI: 10.1021/jp8094227

Ion Dissociation of Hydrazoic Acid Investigated by Synchrotron-Radiation-Based Photoionization Mass Spectrometry Alfredo Quinto-Hernandez and Alec M. Wodtke, Yin-Yu Lee, Tzu-Ping Huang and Wan-Chun Pan, Jim Jr-Min Lin pp 3822–3829 DOI: 10.1021/jp809577t

Synthesis, Structural, and Optical Properties of Stable ZnS:Cu,Cl Nanocrystals Carley Corrado, Yu Jiang, Fadekemi Oba, Mike Kozina, Frank Bridges and Jin Z. Zhang pp 3830–3839 DOI: 10.1021/jp809666t

Masked Velocity Map Imaging: A One-Laser-Beam Doppler-Free Spectroscopic Technique Vasiliy Goncharov, Nuradhika Herath, Andrs Arregui, Luis Baares and Arthur G. Suits pp 3840–3843 DOI: 10.1021/jp809711n

Theoretical Study of the Reaction of CH3 with HOCO Radicals Hua-Gen Yu, Joseph S. Francisco pp 3844–3849 DOI: 10.1021/jp809730j Supporting Info

Dynamics of CO2 Scattering off a Perfluorinated Self-Assembled Monolayer. Influence of the Incident Collision Energy, Mass Effects, and Use of Different Surface Models Juan J. Nogueira, Saulo A. Vzquez, Oleg A. Mazyar, William L. Hase, Bradford G. Perkins, Jr., David J. Nesbitt and Emilio Martnez-Nez pp 3850–3865 DOI: 10.1021/jp809756f

Probing the Electronic and Structural Properties of the Niobium Trimer Cluster and Its Mono- and Dioxides: Nb3On− and Nb3On (n = 0−2) Hua-Jin Zhai, Bin Wang, Xin Huang and Lai-Sheng Wang pp 3866–3875 DOI: 10.1021/jp809945n Supporting Info

Strong Conductance Variation in Conformationally Constrained Oligosilane Tunnel Junctions Christopher B. George, Mark A. Ratner and Joseph B. Lambert pp 3876–3880 DOI: 10.1021/jp809963r

Photodissociation Dynamics of N-Methylindole, N-Methylpyrrole, and Anisole Chien-Ming Tseng, Yuan T. Lee and Chi-Kung Ni pp 3881–3885 DOI: 10.1021/jp8100305

Femtosecond TRIR Studies of ClNO Photochemistry in Solution: Evidence for Photoisomerization and Geminate Recombination Teresa J. Bixby, Joshua D. Patterson and Philip J. Reid pp 3886–3894 DOI: 10.1021/jp8100283

Self-Assembled Monolayers of 2-Adamantanethiol on Au{111}: Control of Structure and Displacement Moonhee Kim, J. Nathan Hohman, Elizabeth I. Morin, Thomas A. Daniel and Paul S. Weiss pp 3895–3903 DOI: 10.1021/jp810048n Supporting Info

Self-Diffusion Studies of Binary Mixtures in NaX Zeolites Using Pulsed Field Gradient NMR and a Maxwell−Stefan Model Qi Zhao and Randall Q. Snurr pp 3904–3910 DOI: 10.1021/jp810058z

Effects of Bending and Bending Angular Momentum on Reaction of NO2+ with C2H2: A Quasi-Classical Trajectory Study Jason M. Boyle, Jianbo Liu and Scott L. Anderson pp 3911–3921 DOI: 10.1021/jp8101404 Supporting Info

Experimental and Theoretical Study of Rotationally Inelastic Collisions of CN(A2Π) with N2 Ani Khachatrian, Paul J. Dagdigian, Doran I. G. Bennett, Franois Lique, Jacek Kłos and Millard H. Alexander pp 3922–3931 DOI: 10.1021/jp810148w

Surface-Enhanced Raman Scattering: Comparison of Three Different Molecules on Single-Crystal Nanocubes and Nanospheres of Silver Matthew Rycenga, Moon Ho Kim, Pedro H. C. Camargo, Claire Cobley, Zhi-Yuan Li and Younan Xia pp 3932–3939 DOI: 10.1021/jp8101817 Supporting Info

Anharmonic Rovibrational Numbers and Densities of States for HO2, H2CO, and H2O2 J. Troe and V. G. Ushakov pp 3940–3945 DOI: 10.1021/jp8101964

Thermal Chemistry of Tetrakis(ethylmethylamido)titanium on Si(100) Surfaces Byung-Chang Kan, Jin-Hyo Boo, Ilkeun Lee and Francisco Zaera pp 3946–3954 DOI: 10.1021/jp8102172

Fluctuations at the Base Pair Level Effecting Charge Transfer in DNA Sairam S. Mallajosyula, Ashutosh Gupta and Swapan K. Pati pp 3955–3962 DOI: 10.1021/jp8101942

Optical-Feedback Cavity Ring-Down Spectroscopy Measurements of Extinction by Aerosol Particles Timothy J.A. Butler, Daniel Mellon, Jin Kim, Jessica Litman and Andrew J. Orr-Ewing pp 3963–3972 DOI: 10.1021/jp810310b

Surface-Coverage Dependence of Surface-Enhanced Raman Scattering from Gold Nanocubes on Self-Assembled Monolayers of Analyte Patrick N. Sisco and Catherine J. Murphy pp 3973–3978 DOI: 10.1021/jp810329j

Locally Optimized Coordinates in Modified Shepard Interpolation Christian R. Evenhuis and Michael A. Collins pp 3979–3987 DOI: 10.1021/jp8103722

Three-Body Dissociative Charge Exchange Dynamics of sym-Triazine John D. Savee, Jennifer E. Mann and Robert E. Continetti pp 3988–3996 DOI: 10.1021/jp810365f

Spin Vortices in Cuprate Superconductors: Fictitious Magnetic Field, Fictitious Electric Field, and Persistent Current Hiroyasu Koizumi pp 3997–4003 DOI: 10.1021/jp810343p

Calculation of the Positron Annihilation Rate in PsH with the Positronic Extension of the Explicitly Correlated Nuclear−Electronic Orbital Method Michael V. Pak, Arindam Chakraborty and Sharon Hammes-Schiffer pp 4004–4008 DOI: 10.1021/jp810410y

Computational and Experimental Evaluation of Nanoparticle Coupling Kevin L. Shuford, Kent A. Meyer, Cuncheng Li, Sung Oh Cho, William B. Whitten and Robert W. Shaw pp 4009–4014 DOI: 10.1021/jp810398s

Electron Transport in Dye-Sensitized Solar Cells Based on ZnO Nanotubes: Evidence for Highly Efficient Charge Collection and Exceptionally Rapid Dynamics Alex B. F. Martinson, Mrcio S. Ges, Francisco Fabregat-Santiago, Juan Bisquert, Michael J. Pellin and Joseph T. Hupp pp 4015–4021 DOI: 10.1021/jp810406q

Benchmarking Polarizable Molecular Dynamics Simulations of Aqueous Sodium Hydroxide by Diffraction Measurements Robert Vcha, Tunde Megyes, Imre Bak, Lszl Pusztai and Pavel Jungwirth pp 4022–4027 DOI: 10.1021/jp810399p

Fano Resonances in Plasmonic Nanoparticle Aggregates Nikolay A. Mirin, Kui Bao and Peter Nordlander pp 4028–4034 DOI: 10.1021/jp810411q

Imaging with Mass Spectrometry: A Secondary Ion and VUV-Photoionization Study of Ion-Sputtered Atoms and Clusters from GaAs and Au Lynelle K. Takahashi, Jia Zhou, Kevin R. Wilson, Stephen R. Leone and Musahid Ahmed pp 4035–4044 DOI: 10.1021/jp810408v

A Tale of Tails: How Histone Tails Mediate Chromatin Compaction in Different Salt and Linker Histone Environments Gaurav Arya, Tamar Schlick pp 4045–4059 DOI: 10.1021/jp810375d

Hydrogenase/Ferredoxin Charge-Transfer Complexes: Effect of Hydrogenase Mutations on the Complex Association Hai Long, Paul W. King, Maria L. Ghirardi and Kwiseon Kim pp 4060–4067 DOI: 10.1021/jp810409z Supporting Info

Theoretical Study of Surface Plasmon Resonances in Hollow Gold−Silver Double-Shell Nanostructures Carlos E. Romn-Velzquez, Cecilia Noguez and Jin Z. Zhang pp 4068–4074 DOI: 10.1021/jp810422r

Conformations and Coherences in Structure Determination by Ultrafast Electron Diffraction Milo M. Lin, Dmitry Shorokhov and Ahmed H. Zewail pp 4075–4093 DOI: 10.1021/jp8104425

Optical Response of Ultrafine Spherical Silver Nanoparticles Arranged in Hexagonal Planar Arrays Studied by the DDA Method Herv Portals, Nicola Pinna and Marie-Paule Pileni pp 4094–4099 DOI: 10.1021/jp810478r

Effect of Electrodes on Electronic Transport of Molecular Electronic Devices Yeonchoo Cho, Woo Youn Kim and Kwang S. Kim pp 4100–4104 DOI: 10.1021/jp810467q

Time-Dependent Quantum Dynamics Study of the Ne + H2+ (v = 0−9) and D2+ (v = 0−12) Proton Transfer Reactions at Thermal Collision Energies Jordi Mayneris-Perxachs and Miguel Gonzlez pp 4105–4109 DOI: 10.1021/jp810476w

High-Precision Calculations of the Hyperfine Constants for the Low-Lying Excited 2S States of Be+ Frederick W. King pp 4110–4116 DOI: 10.1021/jp8105277

A Density Functional Study of the 13C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes Eva Zurek, Chris J. Pickard and Jochen Autschbach pp 4117–4124 DOI: 10.1021/jp810523x

A Periodic Density Functional Theory Analysis of CO Chemisorption on Pt(111) in the Presence of Uniform Electric Fields P. Deshlahra, E. E. Wolf and W. F. Schneider pp 4125–4133 DOI: 10.1021/jp810518x

Spontaneous Formation of Dipolar Metal Nanoclusters Sara E. Mason, Elizabeth A. Sokol, Valentino R. Cooper and Andrew M. Rappe pp 4134–4137 DOI: 10.1021/jp8105088

Three Reaction Pathways in the H + HCO → H2 + CO Reaction Kurt M. Christoffel and Joel M. Bowman pp 4138–4144 DOI: 10.1021/jp810517e

A Reactant-Coordinate-Based Time-Dependent Wave Packet Method for Triatomic State-to-State Reaction Dynamics: Application to the H + O2 Reaction Zhigang Sun, Xin Lin, Soo-Y. Lee and Dong H. Zhang pp 4145–4154 DOI: 10.1021/jp810512j

Theoretical Study of the Stereodynamics of CO Collisions with CH3- and CF3-Terminated Alkanethiolate Self-Assembled Monolayers William A. Alexander, John R. Morris and Diego Troya pp 4155–4167 DOI: 10.1021/jp810557m Supporting Info

Deformation and Hyperfine Structures of Dendrimers Investigated by Scanning Tunneling Microscopy Christopher J. Fleming, Ying X. Liu, Zhao Deng and Gang-yu Liu pp 4168–4174 DOI: 10.1021/jp810535g

Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene S. Joseph and A. J. C. Varandas pp 4175–4183 DOI: 10.1021/jp810600r Supporting Info

Freezing Vibrational Energy Flow: A Fitness Function for Interchangeable Computational and Experimental Control D. Weidinger, M. F. Engel and M. Gruebele pp 4184–4191 DOI: 10.1021/jp8106028

Theoretical Study of Dynamics for the Abstraction Reaction H′ + HBr(v=0, j=0) → H′H + Br Wenqin Zhang, Shulin Cong, Cuihua Zhang, Xuesong Xu and Maodu Chen pp 4192–4197 DOI: 10.1021/jp8105716

Theory for Vibrationally Resolved Two-Photon Circular Dichroism Spectra. Application to (R)-(+)-3-Methylcyclopentanone Na Lin, Fabrizio Santoro, Antonio Rizzo, Yi Luo, Xian Zhao and Vincenzo Barone pp 4198–4207 DOI: 10.1021/jp8105925

Rotational, Steric, and Coriolis Effects on the F + HCl → HF + Cl Reaction on the 12A′ Ground-State Surface Paolo Defazio and Carlo Petrongolo pp 4208–4212 DOI: 10.1021/jp8106414

Persistence Lengths of DNA Obtained from Brownian Dynamics Simulations Steven P. Mielke, Craig J. Benham and Niels Grønbech-Jensen pp 4213–4216 DOI: 10.1021/jp8107599

Electric Field Confinement and Enhancement in a Silver Film Fabry−Prot Interferometer Feng Yu, Haining Wang and Shengli Zou pp 4217–4222 DOI: 10.1021/jp810756e

Electronic and Vibrational Coherences in Resonance Energy Transfer along MEH-PPV Chains at Room Temperature Elisabetta Collini and Gregory D. Scholes pp 4223–4241 DOI: 10.1021/jp810757x

Rovibronically Selected and Resolved Two-Color Laser Photoionization and Photoelectron Study of the Iron Carbide Cation Y.-C. Chang, C.-S. Lam, B. Reed, K.-C. Lau, H. T. Liou and C. Y. Ng pp 4242–4248 DOI: 10.1021/jp810797v

Uncovering a Spectrally Hidden REMPI Band of CD3 by Ion Imaging Spectroscopy of the Products of the Cl + CHD3(1131) Reaction Jens Riedel and Kopin Liu pp 4249–4254 DOI: 10.1021/jp810802g

Reduced Dimensionality Quantum Dynamics of CH3 + CH4 → CH4 + CH3: Symmetric Hydrogen Exchange on an Ab Initio Potential Sarah M. Remmert, Simon T. Banks and David C. Clary pp 4255–4264 DOI: 10.1021/jp810803k

Optical Properties of Anisotropic Core−Shell Pyramidal Particles Christina M. Sweeney, Warefta Hasan, Colleen L. Nehl and Teri W. Odom pp 4265–4268 DOI: 10.1021/jp810837u Supporting Info

An Optical Voltmeter for Studying Cetyltrimethylammonium Interacting with Fused Silica/Aqueous Interfaces at High Ionic Strength Patrick L. Hayes, Ehow H. Chen, Jennifer L. Achtyl and Franz M. Geiger pp 4269–4280 DOI: 10.1021/jp810891v Supporting Info

Facile, Large-Scale Synthesis of Dodecanethiol-Stabilized Au38 Clusters Huifeng Qian, Manzhou Zhu, Ulla N. Andersen and Rongchao Jin pp 4281–4284 DOI: 10.1021/jp810893w Supporting Info

Adiabatic and Nonadiabatic State-to-State Quantum Dynamics for O(1D) + H2(X1Σg+, υi = ji = 0) → OH(X2Π, υf, jf) + H(2S) Reaction Shi Ying Lin and Hua Guo pp 4285–4293 DOI: 10.1021/jp810948k

Direct-Dynamics Study of the F + CH4, C2H6, C3H8, and i-C4H10 Reactions Joshua P. Layfield, Andrew F. Sweeney and Diego Troya pp 4294–4304 DOI: 10.1021/jp810929e

Density Functional Theory Investigation of EPR Parameters for Tetragonal Cu(II) Model Complexes with Oxygen Ligands William M. Ames and Sarah C. Larsen pp 4305–4312 DOI: 10.1021/jp810924j Supporting Info

Serial Pushing Model for the Self-Assembly in Dip-Pen Nanolithography Hyojeong Kim and Joonkyung Jang pp 4313–4319 DOI: 10.1021/jp810995e

Dynamics of the Reaction of O(3P) Atoms with Alkylthiol Self-assembled Monolayers Carla Waring, Paul A. J. Bagot, Minna T. Risnen, Matthew L. Costen and Kenneth G. McKendrick pp 4320–4329 DOI: 10.1021/jp8109868 Supporting Info

Crossed-Beam and Theoretical Studies of the S(1D) + C2H2 Reaction Francesca Leonori, Raffaele Petrucci, Nadia Balucani, Kevin M. Hickson, Mathias Hamberg, Wolf D. Geppert and Piergiorgio Casavecchia, Marzio Rosi pp 4330–4339 DOI: 10.1021/jp810989p Supporting Info

Photocatalysis in Gold Nanocage Nanoreactors C. W. Yen, M. A. Mahmoud and M. A. El-Sayed pp 4340–4345 DOI: 10.1021/jp811014u

Resonance Raman Spectroscopic Study of Alumina-Supported Vanadium Oxide Catalysts with 220 and 287 nm Excitation Hack-Sung Kim and Peter C. Stair pp 4346–4355 DOI: 10.1021/jp811019c

Nonadiabatic ab Initio Dynamics of Two Models of Schiff Base Retinal Toshimasa Ishida, Shinkoh Nanbu, Hiroki Nakamura pp 4356–4366 DOI: 10.1021/jp8110315

Bonding and Adhesion at the SiC/Fe Interface Donald F. Johnson and Emily A. Carter pp 4367–4373 DOI: 10.1021/jp8110259

Configuration-Driven Unitary Group Approach for Generalized Van Vleck Variant Multireference Perturbation Theory Wanyi Jiang, Yuriy G. Khait and Mark R. Hoffmann pp 4374–4380 DOI: 10.1021/jp811082p

Dynamics of the F2 Reaction with Propene: The Effect of Methyl Substitution Jing-Wen Fang, Tingxian Xie, Hsueh-Ying Chen, Yu-Ju Lu, Yuan T. Lee and Jim J. Lin pp 4381–4386 DOI: 10.1021/jp811053d

Effects of Alkylation on Deviations from Lennard−Jones Collision Rates for Highly Excited Aromatic Molecules: Collisions of Methylated Pyridines with HOD Qingnan Liu, Daniel K. Havey, Ziman Li and Amy S. Mullin pp 4387–4396 DOI: 10.1021/jp811077p

Surface Raman Spectroscopy of Chemistry at the Tris(8-hydroxyquinoline) aluminum/Ca Interface Robert J. Davis and Jeanne E. Pemberton pp 4397–4402 DOI: 10.1021/jp8110698

Retardation of Ice Crystallization by Short Peptides Jun Soo Kim, Srinivasan Damodaran, Arun Yethiraj pp 4403–4407 DOI: 10.1021/jp8110748

Plasmonic Interactions and Optical Forces between Au Bipyramidal Nanoparticle Dimers Rene A. Nome, Mason J. Guffey, Norbert F. Scherer and Stephen K. Gray pp 4408–4415 DOI: 10.1021/jp811068j

Field-Enhanced Phenomena of Gold Nanoparticles Sanghee Nah, Linjie Li and John T. Fourkas pp 4416–4422 DOI: 10.1021/jp811072r

Degree of Initial Hole Localization/Delocalization in Ionized Water Clusters Piotr A. Pieniazek, Eric J. Sundstrom, Stephen E. Bradforth and Anna I. Krylov pp 4423–4429 DOI: 10.1021/jp811059z Supporting Info

Angle Dependent Collective Surface Plasmon Resonance in an Array of Silver Nanoparticles Anatoliy O. Pinchuk pp 4430–4436 DOI: 10.1021/jp811067r

Surface-Enhanced Vibrational Raman Optical Activity: A Time-Dependent Density Functional Theory Approach Lasse Jensen pp 4437–4444 DOI: 10.1021/jp811084x

Electronic Structure and TDDFT Optical Absorption Spectra of Silver Nanorods Hannah E. Johnson and Christine M. Aikens pp 4445–4450 DOI: 10.1021/jp811075u Supporting Info

Description of Bound Reactive Dynamics within the Approximate Quantum Trajectory Framework Sophya Garashchuk pp 4451–4456 DOI: 10.1021/jp8110869

Kinetics of the Gas-Phase Recombination Reaction of Hydroxyl Radicals to Form Hydrogen Peroxide Stig R. Sellevåg, Yuri Georgievskii and James A. Miller pp 4457–4467 DOI: 10.1021/jp8110524

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4 Reaction Rate Stefan Andersson, Gunnar Nyman, Andri Arnaldsson, Uwe Manthe and Hannes Jnsson pp 4468–4478 DOI: 10.1021/jp811070w

Functional Representation for the Born−Oppenheimer Diagonal Correction and Born−Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3 Steven L. Mielke, David W. Schwenke, George C. Schatz, Bruce C. Garrett and Kirk A. Peterson pp 4479–4488 DOI: 10.1021/jp8110887 Supporting Info

Near-Field Enhancement of Multipole Plasmon Resonances in Ag and Au Nanowires Ezequiel R. Encina, Eduardo M. Perassi and Eduardo A. Coronado pp 4489–4497 DOI: 10.1021/jp811089a Supporting Info

Temperature-Dependent Conformational Change of meso-Hexakis(pentafluorophenyl) [28]Hexaphyrins(1.1.1.1.1.1) into Mbius Structures Kil Suk Kim, Zin Seok Yoon, Annie Butler Ricks, Jae-Yoon Shin, Shigeki Mori, Jeyaraman Sankar, Shohei Saito, Young Mee Jung, Michael R. Wasielewski, Atsuhiro Osuka and Dongho Kim pp 4498–4506 DOI: 10.1021/jp8111205 Supporting Info

A Computer Simulation Model for Proton Transport in Liquid Imidazole Hanning Chen, Tianying Yan and Gregory A. Voth pp 4507–4517 DOI: 10.1021/jp811156r

Reactive Scattering with Row-Orthonormal Hyperspherical Coordinates. 3. Hamiltonian and Transformation Properties for Pentaatomic Systems Aron Kuppermann pp 4518–4533 DOI: 10.1021/jp811171p

Noncovalent Interactions of Ni+ with N-Donor Ligands (Pyridine, 4,4′-Dipyridyl, 2,2′-Dipyridyl, and 1,10-Phenanthroline): Collision-Induced Dissociation and Theoretical Studies N. S. Rannulu and M. T. Rodgers pp 4534–4548 DOI: 10.1021/jp8112045 Supporting Info

Photoinduced Conductivity of a Porphyrin−Gold Composite Nanowire Dmitri S. Kilin, Kiril L. Tsemekhman, Svetlana V. Kilina, Alexander V. Balatsky and Oleg V. Prezhdo pp 4549–4556 DOI: 10.1021/jp811169c Supporting Info

Quantum Wave Packet Method for State-to-State Reactive Scattering Calculations on AB + CD → ABC + D Reactions Marko T. Cvita and Stuart C. Althorpe pp 4557–4569 DOI: 10.1021/jp8111974

Cyclohexane Isomerization. Unimolecular Dynamics of the Twist-Boat Intermediate Khatuna Kakhiani, Upakarasamy Lourderaj, Wenfang Hu, David Birney and William L. Hase pp 4570–4580 DOI: 10.1021/jp811208g

Surface-Enhanced Raman Spectroscopy of Benzenethiol Adsorbed from the Gas Phase onto Silver Film over Nanosphere Surfaces: Determination of the Sticking Probability and Detection Limit Time Kevin B. Biggs, Jon P. Camden, Jeffrey N. Anker and Richard P. Van Duyne pp 4581–4586 DOI: 10.1021/jp8112649

Theoretical Investigations of Mode Mixing in Vibrationally Excited States of CH5+ Charlotte E. Hinkle and Anne B. McCoy pp 4587–4597 DOI: 10.1021/jp8112733 Supporting Info

Structures of Binary C60−C84 Fullerene Clusters G. J. Bubnis and H. R. Mayne pp 4598–4603 DOI: 10.1021/jp811290h

Ultraviolet Photodissociation Dynamics of the Propargyl Radical Xianfeng Zheng, Yu Song and Jingsong Zhang pp 4604–4612 DOI: 10.1021/jp8113336

Toward Three-Dimensional Quantum State-Resolved Collision Dynamics at the Gas−Liquid Interface: Theoretical Investigation of Incident Angle Bradford G. Perkins, Jr. and David J. Nesbitt pp 4613–4625 DOI: 10.1021/jp811322y

Application of Interpolating Moving Least Squares Fitting to Hypervelocity Collision Dynamics: O(3P) + HCl Jon P. Camden, Richard Dawes and Donald L. Thompson pp 4626–4630 DOI: 10.1021/jp8113144

Study of ArO− and ArO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and Ab Initio Calculations Etienne Garand, Alexei A. Buchachenko, Tara I. Yacovitch, Małgorzata M. Szczeniak, Grzegorz Chałasiski and Daniel M. Neumark pp 4631–4638 DOI: 10.1021/jp8113682

Theoretical Studies of Short Polyproline Systems: Recalibration of a Molecular Ruler Elena Dolghih, Wilfredo Ortiz, Seonah Kim, Brent P. Krueger, Jeffrey L. Krause and Adrian E. Roitberg pp 4639–4646 DOI: 10.1021/jp811395r Supporting Info

Plasmonic Electromagnetic Hot Spots Temporally Addressed by Photoinduced Molecular Displacement Mathieu L. Juan, Jrome Plain, Renaud Bachelot, Alexandre Vial, Pascal Royer, Stephen K. Gray, Jason M. Montgomery and Gary P. Wiederrecht pp 4647–4651 DOI: 10.1021/jp8114435

Product Vibrational State-to-State Correlation in the F + SiH4 → HF(vHF) + SiH3 (0v20) Reaction: A Crossed Molecular Beam Ion-Imaging Study Weiqing Zhang, Guorong Wu, Huilin Pan, Quan Shuai, Bo Jiang, Dongxu Dai and Xueming Yang pp 4652–4657 DOI: 10.1021/jp8114429

The Elimination of Redundant Constraints in Surprisal Analysis of Unimolecular Dissociation and Other Endothermic Processes F. Remacle and R. D. Levine pp 4658–4664 DOI: 10.1021/jp811463h Supporting Info

Molecular Transport Junctions with Semiconductor Electrodes: Analytical Forms for One-Dimensional Self-Energies Matthew G. Reuter, Thorsten Hansen, Tamar Seideman and Mark A. Ratner pp 4665–4676 DOI: 10.1021/jp811492u

Theoretical and Experimental Studies of the Reactions between Hyperthermal O(3P) and Graphite: Graphene-Based Direct Dynamics and Beam-Surface Scattering Approaches Jeffrey T. Paci, Hari P. Upadhyaya, Jianming Zhang, George C. Schatz and Timothy K. Minton pp 4677–4685 DOI: 10.1021/jp9000412 Supporting Info

Midinfrared Extinction Spectra of Submicron Carbohydrate Particles Generated by a Pneumatic Atomizer Hideto Matsuoka, Shinji Sekiguchi, Kiyoshi Nishizawa and Toshinori Suzuki pp 4686–4690 DOI: 10.1021/jp9000835

Excited State, Charge Transfer, and Spin Dynamics in DNA Hairpin Conjugates with Perylenediimide Hairpin Linkers Raanan Carmieli, Tarek A. Zeidan, Richard F. Kelley, Qixi Mi, Frederick D. Lewis and Michael R. Wasielewski pp 4691–4700 DOI: 10.1021/jp900230q Supporting Info

Infrared Spectroscopy and Structures of Cobalt Carbonyl Cations, Co(CO)n+ (n = 1−9) A. M. Ricks, J. M. Bakker, G. E. Douberly and M. A. Duncan pp 4701–4708 DOI: 10.1021/jp900239u Supporting Info

Ab Initio Wavenumber Accurate Spectroscopy: 1CH2 and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces Richard Dawes, Albert F. Wagner and Donald L. Thompson pp 4709–4721 DOI: 10.1021/jp900409r Supporting Info

Experimental and Theoretical Investigations of the Inelastic and Reactive Scattering Dynamics of O(3P) Collisions with Ethane Donna J. Garton and Timothy K. Minton, Wenfang Hu and George C. Schatz pp 4722–4738 DOI: 10.1021/jp900412w Supporting Info

Factors Controlling Hole Injection in Single Conjugated Polymer Molecules Leonid Fradkin, Rodrigo E. Palacios, Joshua C. Bolinger, Kwang-Jik Lee, William M. Lackowski and Paul F. Barbara pp 4739–4745 DOI: 10.1021/jp900562w

Filtering Reaction Dynamics Using Nearside−Farside Theory and Local Angular Momentum Theory: Application to the Angular Scattering of the H + D2(vi = 0, ji = 0) → HD(vf = 3, jf = 0) + D Reaction in the Energy and Time Domains P. D. D. Monks and J. N. L. Connor, F. Bouakline pp 4746–4757 DOI: 10.1021/jp9005586

The Effect of Particle Size in Second Harmonic Generation from the Surface of Spherical Colloidal Particles. I: Experimental Observations Shih-Hui Jen, Grazia Gonella and Hai-Lung Dai pp 4758–4762 DOI: 10.1021/jp9009959

Investigations of Energy Migration in an Organic Dendrimer Macromolecule for Sensory Signal Amplification Meng Guo, Oleg Varnavski, Aditya Narayanan, Oliver Mongin, Jean-Pierre Majoral, Mireille Blanchard-Desce and Theodore Goodson, III pp 4763–4771 DOI: 10.1021/jp8112123 Supporting Info

Spectroscopic Study of the Ion−Radical H-Bond in H4O2+ George H. Gardenier and Mark. A. Johnson, Anne B. McCoy pp 4772–4779 DOI: 10.1021/jp811493s

Coarse-Grained Molecular Dynamics Study of Cyclic Peptide Nanotube Insertion into a Lipid Bilayer Hyonseok Hwang, George C. Schatz and Mark A. Ratner pp 4780–4787 DOI: 10.1021/jp8080657

Excited State Electronic Structures and Photochemistry of Heterocyclic Annulated Perylene (HAP) Materials Tuned by Heteroatoms: S, Se, N, O, C, Si, and B Guang-Jiu Zhao and Ke-Li Han pp 4788–4794 DOI: 10.1021/jp8083666

Theoretical Study on the Mechanism of Low-Energy Dissociative Electron Attachment for Uracil Toshiyuki Takayanagi, Tomoko Asakura and Haruki Motegi pp 4795–4801 DOI: 10.1021/jp808885x

Post-CCSD(T) ab Initio Thermochemistry of Halogen Oxides and Related Hydrides XOX, XOOX, HOX, XOn, and HXOn (X = F, Cl), and Evaluation of DFT Methods for These Systems Amir Karton, Srinivasan Parthiban and Jan M. L. Martin pp 4802–4816 DOI: 10.1021/jp8087435 Supporting Info

Improved Methods for Feynman Path Integral Calculations of Vibrational−Rotational Free Energies and Application to Isotopic Fractionation of Hydrated Chloride Ions Steven L. Mielke and Donald G. Truhlar pp 4817–4827 DOI: 10.1021/jp900834u Supporting Info

Issue 17

Experimental Observation of Guanine Tautomers with VUV Photoionization Jia Zhou, Oleg Kostko, Christophe Nicolas, Xiaonan Tang, Leonid Belau, Mattanjah S. de Vries and Musahid Ahmed pp 4829–4832 DOI: 10.1021/jp811107x

Solvent Dependence on Bond Length Alternation and Charge Distribution in Phenol Blue: A Car−Parrinello Molecular Dynamics Investigation N. Arul Murugan, Zilvinas Rinkevicius and Hans Ågren pp 4833–4839 DOI: 10.1021/jp900190b Supporting Info

Reactive Uptake of Trimethylamine into Ammonium Nitrate Particles Julie A. Lloyd, Katherine J. Heaton and Murray V. Johnston pp 4840–4843 DOI: 10.1021/jp900634d Supporting Info

Anion-Catalyzed Dissolution of NO2 on Aqueous Microdroplets A. Yabushita, S. Enami, Y. Sakamoto, M. Kawasaki, M. R. Hoffmann and A. J. Colussi pp 4844–4848 DOI: 10.1021/jp900685f Supporting Info

IR Spectroscopy and Theory of Cu+(H2O)Ar2 and Cu+(D2O)Ar2 in the O−H (O−D) Stretching Region: Fundamentals and Combination Bands P. D. Carnegie, A. B. McCoy and M. A. Duncan pp 4849–4854 DOI: 10.1021/jp901231q Supporting Info

Calculated Thermochemistry of Aminonitroacetylene: A New High-Energy Material? Kelly Y. Mathews and David W. Ball pp 4855–4857 DOI: 10.1021/jp901342e

Reactivity of Group 5 Bielement Clusters with H2 Ken Miyajima, Naoya Fukushima and Fumitaka Mafun pp 4858–4861 DOI: 10.1021/jp901963d

Beyond 7-Azaindole: Conjugation Effects on Intermolecular Double Hydrogen-Atom Transfer Reactions Carlos R. Baiz, Sarah J. Ledford, Kevin J. Kubarych and Barry D. Dunietz pp 4862–4867 DOI: 10.1021/jp8098472

Effect of Ground-State Twisting on the trans → cis Photoisomerization and TICT State Formation of Aminostilbenes Jye-Shane Yang, Cheng-Kai Lin, Anand M. Lahoti, Chung-Kai Tseng, Yi-Hung Liu, Gene-Hsiang Lee and Shie-Ming Peng pp 4868–4877 DOI: 10.1021/jp807748t Supporting Info

Photodissociation of [Fex(C24H12)y]+ Complexes in the PIRENEA Setup: Iron-Polycyclic Aromatic Hydrocarbon Clusters as Candidates for Very Small Interstellar Grains Aude Simon and Christine Joblin pp 4878–4888 DOI: 10.1021/jp8099785

Tuning Optical Properties of Magic Number Cluster (SiO2)4O2H4 by Substitutional Bonding with Gold Atoms Xiulong Cai, Peng Zhang, Liuxue Ma, Wenxian Zhang, Xijing Ning, Li Zhao and Jun Zhuang pp 4889–4894 DOI: 10.1021/jp811347c Supporting Info

Thermochemistry and Electronic Structure of Small Boron and Boron Oxide Clusters and Their Anions Minh Tho Nguyen, Myrna H. Matus, Vu Thi Ngan, Daniel J. Grant and David A. Dixon pp 4895–4909 DOI: 10.1021/jp811391v Supporting Info

Polar (Acyclic) Isomer of Formic Acid Dimer: Gas-Phase Raman Spectroscopy Study and Thermodynamic Parameters Roman M. Balabin pp 4910–4918 DOI: 10.1021/jp9002643

Ion-Pair Dissociation Dynamics of HCl: Fast Predissociation Di Song, Kai Liu, Fan-ao Kong, Juan Li and Yuxiang Mo pp 4919–4922 DOI: 10.1021/jp900383z

Dynamics of OH Formation in the Photodissociation of o-Nitrobenzoic Acid at 295 and 355 nm Can-Hua Zhou, Shi-Bo Cheng, Ju-Long Sun, Hong-Ming Yin, Ke-Li Han and Guo-Zhong He pp 4923–4929 DOI: 10.1021/jp900567u Supporting Info

EPR Line Shifts and Line Shape Changes due to Spin Exchange of Nitroxide Free Radicals in Liquids: 6. Separating Line Broadening due to Spin Exchange and Dipolar Interactions Barney L. Bales, Michelle Meyer, Steve Smith and Miroslav Peric pp 4930–4940 DOI: 10.1021/jp8093947 Supporting Info

Action Spectroscopy of Gas-Phase Carboxylate Anions by Multiple Photon IR Electron Detachment/Attachment Jeffrey D. Steill and Jos Oomens pp 4941–4946 DOI: 10.1021/jp807710y Supporting Info

Kinetics of the Oxidation of Iron Carbide Dispersed in a Carbon Matrix with Water Vapor Walerian Arabczyk, Ewa Ekiert and Roman Jdrzejewski pp 4947–4953 DOI: 10.1021/jp809518b

Adiabatic Interaction Leading to the Avoided Crossing between the Twin 31Δg and 41Δg Rydberg States in Na2 Thou-Jen Whang, Chanchal Chaudhuri, Ray-Yuan Chang, Wei-Xiang Chen and Chin-Chun Tsai pp 4954–4962 DOI: 10.1021/jp805479t Supporting Info

Matrix Isolation Infrared Spectrum of the Sulfuric Acid−Monohydrate Complex: New Assignments and Resolution of the “Missing H-Bonded ν(OH) Band” Issue M. Rozenberg and A. Loewenschuss pp 4963–4971 DOI: 10.1021/jp810389r

Study of Ion Transport Models for Electroanalytical Simulation. Part 2: Experimental Comparison S. Van Damme, N. Smets, D. De Wilde, G. Weyns and J. Deconinck pp 4972–4975 DOI: 10.1021/jp810843s

Infrared Spectrum of Carbon Trisulfide in Solid Argon Renhu Ma, Dongmei Yuan, Mohua Chen, Mingfei Zhou, Xuefeng Wang and Lester Andrews pp 4976–4981 DOI: 10.1021/jp9001687

Kinetics of Ion−Molecule Reactions with Dimethyl Methylphosphonate at 298 K for Chemical Ionization Mass Spectrometry Detection of GX Anthony J. Midey, Thomas M. Miller and A. A. Viggiano pp 4982–4989 DOI: 10.1021/jp900614a

Infrared Spectra of Transition-Metal Dioxide Anions: MO2− (M = Rh, Ir, Pt, Au) in Solid Argon Yu Gong and Mingfei Zhou pp 4990–4995 DOI: 10.1021/jp900974w

NMR Temperature-Jump Method for Measuring Reaction Rates: Reaction of Dimethylanthracene with H2@C60 Michael Frunzi, Hai Xu, R. James Cross and Martin Saunders pp 4996–4999 DOI: 10.1021/jp901230y Supporting Info

Conformational Effects on Excitonic Interactions in a Prototypical H-Bonded Bichromophore: Bis(2-hydroxyphenyl)methane Nathan R. Pillsbury, Christian W. Mller, W. Leo Meerts, David F. Plusquellic and Timothy S. Zwier pp 5000–5012 DOI: 10.1021/jp8098686 Supporting Info

Conformational Isomerization and Collisional Cooling Dynamics of Bis(2-hydroxyphenyl)methane Nathan R. Pillsbury, Christian W. Mller and Timothy S. Zwier pp 5013–5021 DOI: 10.1021/jp809870v

Kinetics and Mechanism of Carbamate Formation from CO2(aq), Carbonate Species, and Monoethanolamine in Aqueous Solution Nichola McCann, Duong Phan, Xiaoguang Wang, William Conway, Robert Burns, Moetaz Attalla, Graeme Puxty and Marcel Maeder pp 5022–5029 DOI: 10.1021/jp810564z Supporting Info

Rate Constants of Nine C6−C9 Alkanes with OH from 230 to 379 K: Chemical Tracers for [OH] Michele M. Sprengnether and Kenneth L. Demerjian, Timothy J. Dransfield, James S. Clarke and James G. Anderson, Neil M. Donahue pp 5030–5038 DOI: 10.1021/jp810412m

Photoinduced Intramolecular Electron Transfer in Conjugated Perylene Bisimide-Dithienothiophene Systems: A Comparative Study of a Small Molecule and a Polymer Jie Huang, Yishi Wu, Hongbing Fu, Xiaowei Zhan, Jiannian Yao, Stephen Barlow and Seth R. Marder pp 5039–5046 DOI: 10.1021/jp8107655 Supporting Info

Rate Constants for OH with Selected Large Alkanes: Shock-Tube Measurements and an Improved Group Scheme R. Sivaramakrishnan and J. V. Michael pp 5047–5060 DOI: 10.1021/jp810987u

Photoinduced Ring-Opening of a Photochromic Dihydroindolizine Derivative Monitored with Femtosecond Visible and Infrared Spectroscopy Omar F. Mohammed, Saleh A. Ahmed, Eric Vauthey and Erik T. J. Nibbering pp 5061–5065 DOI: 10.1021/jp811248u

An Excellent Fluorescent Dye with a Twistable Aromatic Chain and Its Axially Chiral Crystals Yan Ma, Rui Hao, Guangsheng Shao and Yuan Wang pp 5066–5072 DOI: 10.1021/jp900514e Supporting Info

Matrix Infrared Spectra of Dihydrido Cyclic and Trihydrido Ethynyl Products from Reactions of Th and U Atoms with Ethylene Molecules Han-Gook Cho and Lester Andrews pp 5073–5081 DOI: 10.1021/jp900610c Supporting Info

Reactive Uptake of N2O5 by Aerosols Containing Dicarboxylic Acids. Effect of Particle Phase, Composition, and Nitrate Content Paul T. Griffiths, Claire L. Badger, R. Anthony Cox, Mareike Folkers, Hartmut H. Henk and Thomas F. Mentel pp 5082–5090 DOI: 10.1021/jp8096814

Uptake Measurements of Acetaldehyde on Solid Ice Surfaces and on Solid/Liquid Supercooled Mixtures Doped with HNO3 in the Temperature Range 203−253 K M. Petitjean, Ph. Mirabel and S. Le Calv pp 5091–5098 DOI: 10.1021/jp810131f

Hybrid-DFT Study on Electronic Structures of the Active Site of Sweet Potato Purple Acid Phosphatase: The Origin of Stronger Antiferromagnetic Couplings than Other Purple Acid Phosphatases Kenichi Koizumi, Kizashi Yamaguchi, Haruki Nakamura and Yu Takano pp 5099–5104 DOI: 10.1021/jp8090123 Supporting Info

Acidities of Arsenic (III) and Arsenic (V) Thio- and Oxyacids in Aqueous Solution using the CBS-QB3/CPCM Method Merle D. Zimmermann and John A. Tossell pp 5105–5111 DOI: 10.1021/jp809123q Supporting Info

Polarization and Spectral Shift of Benzophenone in Supercritical Water T. L. Fonseca, H. C. Georg, K. Coutinho and S. Canuto pp 5112–5118 DOI: 10.1021/jp809694w

Cryogenic Terahertz Spectrum of (+)-Methamphetamine Hydrochloride and Assignment Using Solid-State Density Functional Theory Patrick M. Hakey, Damian G. Allis, Wayne Ouellette and Timothy M. Korter pp 5119–5127 DOI: 10.1021/jp810255e

Formation Enthalpies and Bond Dissociation Energies of Alkylfurans. The Strongest CX Bonds Known? John M. Simmie and Henry J. Curran pp 5128–5137 DOI: 10.1021/jp810315n Supporting Info

Assessment of the Accuracy of Theoretical Methods for Calculating 27Al Nuclear Magnetic Resonance Shielding Tensors of Aquated Aluminum Species Zhaosheng Qian, Hui Feng, Lina He, Wenjing Yang and Shuping Bi pp 5138–5143 DOI: 10.1021/jp810632f

A Computational Study of the Phosphorylation Mechanism of the Insulin Receptor Tyrosine Kinase Baojing Zhou and Chung F. Wong pp 5144–5150 DOI: 10.1021/jp810827w

Why Oxonium Cation in the Crystal Phase is a Bad Acceptor of Hydrogen Bonds: A Charge Density Analysis of Potassium Oxonium Bis(hydrogensulfate) Yulia V. Nelyubina, Sergey I. Troyanov, Mikhail Yu. Antipin and Konstantin A. Lyssenko pp 5151–5156 DOI: 10.1021/jp900215h Supporting Info

Laterally Extended Spiral Graphite Analogue Boron−Nitrogen Helices Csaba E. Szakacs and Paul G. Mezey pp 5157–5159 DOI: 10.1021/jp8084815

The Probable Molecular Association in Liquid D-1-Propanol through Neutron Diffraction A. Sahoo, S. Sarkar, V. Bhagat and R. N. Joarder pp 5160–5162 DOI: 10.1021/jp8107717

The Resonance Energy of Benzene: A Revisit Yirong Mo pp 5163–5169 DOI: 10.1021/jp808941h

Investigation of Gaussian4 Theory for Transition Metal Thermochemistry Nicholas J. Mayhall and Krishnan Raghavachari, Paul C. Redfern and Larry A. Curtiss pp 5170–5175 DOI: 10.1021/jp809179q Supporting Info

Thermochemistry of Radicals and Molecules Relevant to Atmospheric Chemistry: Determination of Group Additivity Values using G3//B3LYP Theory Shumaila S. Khan, Xinrui Yu, Jeffrey R. Wade, R. Dean Malmgren and Linda J. Broadbelt pp 5176–5194 DOI: 10.1021/jp809361y Supporting Info

Combined Experimental Studies and Theoretical Calculations To Yield the Complete Molecular Structure and Vibrational Spectra of (CH3)3GeH Mara L. Roldn, Silvia A. Brandn, Sarah L. Masters (ne Hinchley), Derek A. Wann, Heather E. Robertson, David W. H. Rankin and Ada Ben Altabef pp 5195–5204 DOI: 10.1021/jp810988s Supporting Info

A Density Functional Theory Study of the Topology of the Charge Density of Complexes of 8-Hydroxyquinoline with Mn(III), Fe(III), and Co(III) Juan Murgich and Héctor J. Franco pp 5205–5211 DOI: 10.1021/jp9003054

The Benzene−Argon Ground-State Intermolecular Potential Energy Surface Revisited Silvia Bouzn Capelo and Berta Fernndez, Henrik Koch, Peter M. Felker pp 5212–5216 DOI: 10.1021/jp9012174 Supporting Info

On the Intramolecular Origin of the Blue Shift of A−H Stretching Frequencies: Triatomic Hydrides HAX Alfred Karpfen and Eugene S. Kryachko pp 5217–5223 DOI: 10.1021/jp9005923

van der Waals Interactions in Density Functional Theory Using Wannier Functions Pier Luigi Silvestrelli pp 5224–5234 DOI: 10.1021/jp811138n

Gigantic Blue Shift of the H−Ar Stretch Vibration in π Hydrogen-Bonded C2H2···HArCCF Complex Jianbo Cheng, Yilei Wang, Qingzhong Li, Zhenbo Liu, Wenzuo Li and Baoan Gong pp 5235–5239 DOI: 10.1021/jp9000175

Electronic Bistability in Linear Beryllium Chains Wissam Helal, Antonio Monari, Stefano Evangelisti and Thierry Leininger pp 5240–5245 DOI: 10.1021/jp900663p

η3-Sandwich-Like Complexes Based on the Smallest Polynitrogen Ring Lin Jin and Yi-hong Ding pp 5246–5250 DOI: 10.1021/jp9009228 Supporting Info

Information-Theoretical Analysis of Time-Correlated Single-Photon Counting Measurements of Single Molecules David S. Talaga pp 5251–5263 DOI: 10.1021/jp8082908 Supporting Info

Comment on “Closing the Loop on Bond Selective Chemistry Using Tailored Strong Field Laser Pulses” Xin Zhu, Tissa C. Gunaratne, Vadim V. Lozovoy and Marcos Dantus pp 5264–5266 DOI: 10.1021/jp073970i Supporting Info

Reply to “Comment on ’Closing the Loop on Bond Selective Chemistry Using Tailored Strong Field Laser Pulses’”: Experimental Requirements for Strong Field Control in the Picosecond Regime Robert J. Levis pp 5267–5268 DOI: 10.1021/jp802940q

Issue 18

Spatial pH Jump Measures Chemical Kinetics in a Steady-State System Suman Nag, Arkarup Bandyopadhyay and S. Maiti pp 5269–5272 DOI: 10.1021/jp901296w Supporting Info

Excited-State Double Proton Transfer in 1H-Pyrazolo[3,4-b]quinoline Dimers Joost S. de Klerk, Arjen N. Bader, Szczepan Zapotoczny, Monika Sterzel, Mariusz Pilch, Andrzej Danel, Cees Gooijer and Freek Ariese pp 5273–5279 DOI: 10.1021/jp8086545

Jet-Cooled 2-Aminopyridine Dimer: Conformers and Infrared Vibrational Spectra Philipp Ottiger, Jann A. Frey, Hans-Martin Frey and Samuel Leutwyler pp 5280–5288 DOI: 10.1021/jp811359k

Cage Effect in Supercritical Fluids and Compressed Gases in the Photolysis of an Asymmetrically Substituted Diazene Pablo A. Hoijemberg, Jochen Zerbs, M. Laura Japas, Carlos A. Chesta, Jrg Schroeder and Pedro F. Aramenda pp 5289–5295 DOI: 10.1021/jp811390m Supporting Info

Fractal Growth Kinetics and Electric Potential Oscillations during Electropolymerization of Pyrrole Ishwar Das, Namita R. Agrawal, Sanjeev Kumar Gupta, Sujeet Kumar Gupta and R. P. Rastogi pp 5296–5301 DOI: 10.1021/jp8064147

Ground State Structures of Fe2O4−6+ Clusters Probed by Reactions with N2 Wei Xue, Shi Yin, Xun-Lei Ding, Sheng-Gui He and Mao-Fa Ge pp 5302–5309 DOI: 10.1021/jp810426s Supporting Info

Determination of the Hydrate Structure of an Isolated Alcoholic OH in Hydrophobic Medium by Infrared and Near-Infrared Spectroscopy Reikichi Iwamoto and Hiroshi Kusanagi pp 5310–5316 DOI: 10.1021/jp8090254

Multisite Structure of PbWO4:Eu3+ Crystals Investigated by Site-Selective Laser-Excitation Spectroscopy Yanlin Huang and Hyo Jin Seo pp 5317–5323 DOI: 10.1021/jp901099h

Charge Distribution in Arylhydrazine-Centered Mixed Valence Compounds with Smaller Bridges (Five to Nine Bonds between Closest Nitrogens) Stephen F. Nelsen and Kevin P. Schultz pp 5324–5332 DOI: 10.1021/jp810645q

The Gas-Phase Decomposition of CF3OH with Water: A Radical-Catalyzed Mechanism Robert J. Buszek and Joseph S. Francisco pp 5333–5337 DOI: 10.1021/jp900642q Supporting Info

Modeling the Complex Bromate−Iodine Reaction Priscilla B. Machado and Roberto B. Faria pp 5338–5341 DOI: 10.1021/jp900358b

Comparative Studies on Electronic Spectra and Redox Behaviors of Isomeric Benzo[1,2-b:4,5-b′]difurans and Benzo[1,2-b:5,4-b′]difurans Naoto Hayashi, Yoko Saito, Hiroyuki Higuchi and Kengo Suzuki pp 5342–5347 DOI: 10.1021/jp900898e Supporting Info

Kinetic Study of the C10H7 + O2 Reaction J. Park, Z. F. Xu and M. C. Lin pp 5348–5354 DOI: 10.1021/jp9006476 Supporting Info

Spectroscopic Characterization of a Copper(III) Trisuperoxide Complex Bearing Both Side-On and End-On Ligands Yu Gong, Guanjun Wang and Mingfei Zhou pp 5355–5359 DOI: 10.1021/jp902166x

Comparative Theoretical and Experimental Study of the Radiation-Induced Decomposition of Glycine R. G. Wilks, J. B. MacNaughton, H.-B. Kraatz, T. Regier, R. I. R. Blyth and A. Moewes pp 5360–5366 DOI: 10.1021/jp900794v

Spectroscopic and Kinetic Studies of Photochemical Reaction of Magnesium Tetraphenylporphyrin with Oxygen Jianbin Zhang, Pengyan Zhang, Zhengfu Zhang and Xionghui Wei pp 5367–5374 DOI: 10.1021/jp811209k Supporting Info

Infrared Spectra and Density Functional Theory Calculations of Group 8 Transition Metal Sulfide Molecules Binyong Liang, Xuefeng Wang and Lester Andrews pp 5375–5384 DOI: 10.1021/jp900994c

Evidence of Formation of Bicyclic Species in the Early Stages of Atmospheric Benzene Oxidation David R. Glowacki, Liming Wang and Michael J. Pilling pp 5385–5396 DOI: 10.1021/jp9001466 Supporting Info

An Experimental and Theoretical Study of Pyrrole Pyrolysis with Tunable Synchrotron VUV Photoionization and Molecular-Beam Mass Spectrometry Xin Hong, Lidong Zhang, Taichang Zhang and Fei Qi pp 5397–5405 DOI: 10.1021/jp9002966

Ab Initio Study of Structural, Electronic, and Magnetic Properties of Vn(C60)m Complexes Xiuyun Zhang, Jinlan Wang and Xiao Cheng Zeng pp 5406–5413 DOI: 10.1021/jp8064272 Supporting Info

Excited-State Geometry Method for Calculation of the Absolute Resonance Raman Cross Sections of the Aromatic Amino Acids John F. Gaff and Stefan Franzen pp 5414–5422 DOI: 10.1021/jp809431k Supporting Info

Conformational Sensitivity of Chiroptical Spectroscopic Methods: 6,6′-Dibromo-1,1′-bi-2-naphthol Prasad L. Polavarapu, Neha Jeirath and Sheena Walia pp 5423–5431 DOI: 10.1021/jp811055y Supporting Info

Theoretical Analysis of Gas-Phase Front-Side Attack Identity SN2(C) and SN2(Si) Reactions with Retention of Configuration Zhong-Zhi Yang, Yan-Li Ding and Dong-Xia Zhao pp 5432–5445 DOI: 10.1021/jp804951w Supporting Info

Structural and Energetic Preferences of π, σ, and Bidentate Cation Binding (Li+, Na+, and Mg2+) to Aromatic Amines (Ph−(CH2)n−NH2, n = 2−5): A Theoretical Study J. Srinivasa Rao and G. Narahari Sastry pp 5446–5454 DOI: 10.1021/jp811124g Supporting Info

Theoretical Study on Exciton Recurrence Motion in Anthracene Dimer Using the Ab Initio MO-CI Based Quantum Master Equation Approach Ryohei Kishi, Masayoshi Nakano, Takuya Minami, Hitoshi Fukui, Hiroshi Nagai, Kyohei Yoneda and Hideaki Takahashi pp 5455–5462 DOI: 10.1021/jp8111588 Supporting Info

Molecular Simulation of the Potential of Methane Reoccupation during the Replacement of Methane Hydrate by CO2 Chun-Yu Geng, Hao Wen and Han Zhou pp 5463–5469 DOI: 10.1021/jp811474m

Density Functional Theory Based Study of Magnetic Interaction in Bis-Oxoverdazyl Diradicals Connected by Different Aromatic Couplers Debojit Bhattacharya and Anirban Misra pp 5470–5475 DOI: 10.1021/jp900341e Supporting Info

Binding in Thiophene and Benzothiophene Dimers Investigated By Density Functional Theory with Dispersion-Correcting Potentials Iain D. Mackie, Sean A. McClure and Gino A. DiLabio pp 5476–5484 DOI: 10.1021/jp901001w Supporting Info

Issue 19

Intermolecular Interaction-Controlled Tuning of the Two-Photon Absorption of Fullerene Bound in a Buckycatcher Swapan Chakrabarti and Kenneth Ruud pp 5485–5488 DOI: 10.1021/jp902071j Supporting Info

Benign Decay vs. Photolysis in the Photophysics and Photochemistry of 5-Bromouracil. A Computational Study Monika Kobyłecka, Annapaola Migani, David Asturiol, Janusz Rak and Llus Blancafort pp 5489–5495 DOI: 10.1021/jp811330v Supporting Info

On the Unusual Properties of Halogen Bonds: A Detailed ab Initio Study of X2−(H2O)1−5 clusters (X = Cl and Br) Margarita I. Bernal-Uruchurtu and Ramn Hernndez-Lamoneda, Kenneth C. Janda pp 5496–5505 DOI: 10.1021/jp900490p Supporting Info

First-Principles Study of the Electronic Structure and Cluster Formation in Expanded Liquid Boron Wataru Hayami pp 5506–5511 DOI: 10.1021/jp9006922

Gas-Phase Kinetics of Chlorosilylene Reactions. I. ClSiH + Me3SiH: Absolute Rate Measurements and Theoretical Calculations for Prototype Si−H Insertion Reactions Rosa Becerra, Sergey E. Boganov, Mikhail P. Egorov, Valery I. Faustov, Irina V. Krylova, Oleg M. Nefedov and Vladimir M. Promyslov, Robin Walsh pp 5512–5518 DOI: 10.1021/jp901446t

Infrared Multiple Photon Dissociation Spectroscopy of Cationized Asparagine: Effects of Metal Cation Size on Gas-Phase Conformation A. L. Heaton, V. N. Bowman, J. Oomens, J. D. Steill and P. B. Armentrout pp 5519–5530 DOI: 10.1021/jp9008064 Supporting Info

Photophysics and Photochemistry of an Asymmetrically Substituted Diazene: A Suitable Cage Effect Probe Pablo A. Hoijemberg, Jochen Zerbs, Christian Reichardt, Dirk Schwarzer, Carlos A. Chesta, Jrg Schroeder and Pedro F. Aramenda pp 5531–5539 DOI: 10.1021/jp809315u Supporting Info

Kinetics and Mechanism of the Oxidation of Methylene Violet by Bromate at Acidic pH and the Dual Role of Bromide Ion S. B. Jonnalagadda and M. N. Shezi pp 5540–5549 DOI: 10.1021/jp810015p

The Photochromism and Fluorescence of Diarylethenes with a Imidazole Bridge Unit: A Strategy for the Design of Turn-on Fluorescent Diarylethene System Huan-huan Liu and Yi Chen pp 5550–5553 DOI: 10.1021/jp810919j

Triplet-State Investigations of Fluorescent Dyes at Dielectric Interfaces Using Total Internal Reflection Fluorescence Correlation Spectroscopy Hans Blom, Andriy Chmyrov, Kai Hassler, Lloyd M. Davis and Jerker Widengren pp 5554–5566 DOI: 10.1021/jp8110088

Photoelectron Spectroscopy of Cold Hydrated Sulfate Clusters, SO42−(H2O)n (n = 4−7): Temperature-Dependent Isomer Populations Xue-Bin Wang, Alina P. Sergeeva, Jie Yang, Xiao-Peng Xing, Alexander I. Boldyrev and Lai-Sheng Wang pp 5567–5576 DOI: 10.1021/jp900682g Supporting Info

Electron Transfer within Charge-Localized Arylhydrazine-Centered Mixed Valence Radical Cations Having Larger Bridges Stephen F. Nelsen and Kevin P. Schultz pp 5577–5584 DOI: 10.1021/jp811433p Supporting Info

Synthesis and Photophysical Properties of Donor- and Acceptor-Substituted 1,7-Bis(arylalkynyl)perylene-3,4:9,10-bis(dicarboximide)s Zesheng An, Susan A. Odom, Richard F. Kelley, Chun Huang, Xuan Zhang, Stephen Barlow, Lazaro A. Padilha, Jie Fu, Scott Webster, David J. Hagan, Eric W. Van Stryland, Michael R. Wasielewski and Seth R. Marder pp 5585–5593 DOI: 10.1021/jp900152r Supporting Info

Control of Two-Photon Absorption in Organic Compounds by Pulse Shaping: Spectral Dependence D. L. Silva, L. Misoguti and C. R. Mendona pp 5594–5597 DOI: 10.1021/jp9001934

Intrinsic Electronic Transitions of the Absorption Spectrum of (OPy)2Ti(TAP)2: Implications Toward Photostructural Modifications Channa R. De Silva, J. David Musgraves, Z. Schneider, B. G. Potter, Jr., T. J. Boyle, K. Simmons-Potter and L. Ren Corrales pp 5598–5601 DOI: 10.1021/jp9016008 Supporting Info

Reactions of Atomic Cations with Methane: Gas Phase Room-Temperature Kinetics and Periodicities in Reactivity Alireza Shayesteh, Vitali V. Lavrov, Gregory K. Koyanagi and Diethard K. Bohme pp 5602–5611 DOI: 10.1021/jp900671c

Collisional Energy Transfer in Unimolecular Reactions: Direct Classical Trajectories for CH4 CH3 + H in Helium Ahren W. Jasper and James A. Miller pp 5612–5619 DOI: 10.1021/jp900802f

Reactions of Rhodium and Ruthenium Atoms with Nitrous Oxide: A Combined Matrix Infrared Spectroscopic and Theoretical Study Ling Jiang and Qiang Xu pp 5620–5624 DOI: 10.1021/jp9010422

Pronounced Cluster-Size Effects: Gas-Phase Reactivity of Bare Vanadium Cluster Cations Vn+ (n = 1−7) Toward Methanol Sandra Feyel, Detlef Schrder and Helmut Schwarz pp 5625–5632 DOI: 10.1021/jp901565r Supporting Info

O−H···O versus O−H···S Hydrogen Bonding I: Experimental and Computational Studies on the p-Cresol·H2O and p-Cresol·H2S Complexes Himansu S. Biswal, Pranav R. Shirhatti and Sanjay Wategaonkar pp 5633–5643 DOI: 10.1021/jp9009355

High-Frequency Oscillations in the Belousov−Zhabotinsky Reaction Tams Bnsgi, Jr., Marcin Leda, Masahiro Toiya, Anatol M. Zhabotinsky and Irving R. Epstein pp 5644–5648 DOI: 10.1021/jp901318z

Rate Constants for the Gas-Phase Reactions of NO3 Radicals and O3 with C6−C14 1-Alkenes and 2-Methyl-1-alkenes at 296 ± 2 K Sherri A. Mason, Janet Arey and Roger Atkinson pp 5649–5656 DOI: 10.1021/jp9014614 Supporting Info

DFT/TDDFT Exploration of the Potential Energy Surfaces of the Ground State and Excited States of Fe2(S2C3H6)(CO)6: A Simple Functional Model of the [FeFe] Hydrogenase Active Site Luca Bertini, Claudio Greco, Luca De Gioia and Piercarlo Fantucci pp 5657–5670 DOI: 10.1021/jp809347h Supporting Info

Probing Ligand Effects on the Redox Energies of [4Fe−4S] Clusters Using Broken-Symmetry Density Functional Theory Shuqiang Niu and Toshiko Ichiye pp 5671–5676 DOI: 10.1021/jp809446q Supporting Info

Nature of PO Bonds in Phosphates Benjamin Gamoke, Diane Neff and Jack Simons pp 5677–5684 DOI: 10.1021/jp810014s

Density Functional Characterization of Adsorption and Decomposition of 1-Propanethiol on the Ga-Rich GaAs (001) Surface Shaobin Tang and Zexing Cao pp 5685–5690 DOI: 10.1021/jp810435c

Modeling K+ and Ag+ Complexation by Thiacalix[4]arene Amides Using DFT: The Role of Intramolecular Hydrogen Bonding Liliya I. Shamova, Grigory A. Shamov, Igor S. Antipin and Alexandr I. Konovalov pp 5691–5699 DOI: 10.1021/jp810947g Supporting Info

Aspects of Structure and Bonding in Copper−Amino Acid Complexes Revealed by Single-Crystal EPR/ENDOR Spectroscopy and Density Functional Calculations Michael J. Colaneri, Jacqueline Vitali and Jack Peisach pp 5700–5709 DOI: 10.1021/jp811249s Supporting Info

Cleavage of [4Fe4S]-Type Clusters: Breaking the Symmetry Shuqiang Niu and Toshiko Ichiye pp 5710–5717 DOI: 10.1021/jp900402y Supporting Info

DFT Study on the Molecular Mechanism of the [4 + 2] Cycloaddition between Thiobenzophenone and Arylalkenes via Radical Cations Luis R. Domingo, Ral Prez-Ruiz, Juan E. Argello and Miguel A. Miranda pp 5718–5722 DOI: 10.1021/jp900486e Supporting Info

Neutron Powder Diffraction and Molecular Simulation Study of the Structural Evolution of Ammonia Borane from 15 to 340 K Nancy J. Hess, Gregory K. Schenter, Michael R. Hartman, Luc L. Daemen, Thomas Proffen, Shawn M. Kathmann, Christopher J. Mundy, Monika Hartl, David J. Heldebrant, Ashley C. Stowe and Tom Autrey pp 5723–5735 DOI: 10.1021/jp900839c Supporting Info

Tautomerism in Cytosine and Uracil: An Experimental and Theoretical Core Level Spectroscopic Study Vitaliy Feyer, Oksana Plekan, Robert Richter, Marcello Coreno, Gemma Vall-llosera, Kevin C. Prince, Alexander B. Trofimov, Irina L. Zaytseva, Tatyana E. Moskovskaya, Evgeniy V. Gromov and Jochen Schirmer pp 5736–5742 DOI: 10.1021/jp900998a

Insights Into Metal−π Arene Interactions of the Highly Lewis Acidic Rh24+ Core with a Broad Set of π-Ligands: From Ethylene to Corannulene and C60-Fullerene Andrey Yu. Rogachev and Marina A. Petrukhina pp 5743–5753 DOI: 10.1021/jp901271g Supporting Info

Intermolecular Ab Initio Potential and Spectroscopy of the Ground State of HeI2 Complex Revisited Leonor Garca-Gutierrez, Laura Delgado-Tellez, lvaro Valds, Rita Prosmiti, Pablo Villarreal and Gerardo Delgado-Barrio pp 5754–5762 DOI: 10.1021/jp901250u

Evolution of the Triplet Excited State in PtII Perylenediimides Evgeny O. Danilov, Aaron A. Rachford, Sbastien Goeb and Felix N. Castellano pp 5763–5768 DOI: 10.1021/jp9012762

On the Role of Short and Strong Hydrogen Bonds on the Mechanism of Action of a Model Chymotrypsine Active Site German Mio and Renato Contreras pp 5769–5772 DOI: 10.1021/jp902756x

Domain Averaged Fermi Hole Analysis for Open-Shell Systems Robert Ponec, Ferran Feixas pp 5773–5779 DOI: 10.1021/jp9015245

Modeling the Oxidation of Ebselen and Other Organoselenium Compounds Using Explicit Solvent Networks Craig A. Bayse and Sonia Antony pp 5780–5785 DOI: 10.1021/jp901880n

Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone Yan Zhao, Oksana Tishchenko, Jeffrey R. Gour, Wei Li, Jesse J. Lutz, Piotr Piecuch and Donald G. Truhlar pp 5786–5799 DOI: 10.1021/jp811054n Supporting Info

Interrelations between the Mesomeric and Electronegativity Effects in Para-Substituted Derivatives of Phenol/Phenolate and Aniline/Anilide H-Bonded Complexes: A DFT-Based Computational Study Halina Szatyłowicz, Tadeusz M. Krygowski, Aneta Jezierska, Jarosław J. Panek pp 5800–5805 DOI: 10.1021/jp8109258

Consistent van der Waals Radii for the Whole Main Group Manjeera Mantina, Adam C. Chamberlin, Rosendo Valero, Christopher J. Cramer and Donald G. Truhlar pp 5806–5812 DOI: 10.1021/jp8111556

Computational Prediction of Antibody Binding Sites on Tetracycline Antibiotics p 5813 DOI: 10.1021/jp903095g

Improved Prediction of Heats of Formation of Energetic Materials Using Quantum Mechanical Calculations Edward F. C. Byrd and Betsy M. Rice p 5813 DOI: 10.1021/jp806520b

Issue 20

Photoinduced Bond Dissociation of 4-Methylcoumarin Derivatives in Solution Studied by Laser Flash Photolysis and DFT Calculations Minoru Yamaji, Koichi Nozaki, Xavier Allonas, Satoru Nakajima, Shozo Tero-Kubota and Bronislaw Marciniak pp 5815–5822 DOI: 10.1021/jp9009993 Supporting Info

Methyl t-Butyl Ether and Methyl Trimethylsilyl Ether Ions Dissociate near Their Ionization Thresholds: A TPES, TPEPICO, RRKM, and G3 Investigation Emma E. Rennie, Louise Cooper, Larisa G. Shpinkova, David M. P. Holland, David A. Shaw, Martyn F. Guest and Paul M. Mayer pp 5823–5831 DOI: 10.1021/jp900991p Supporting Info

First Principles Investigation of H Addition and Abstraction Reactions on Doped Aluminum Clusters David J. Henry, Adrian Varano and Irene Yarovsky pp 5832–5837 DOI: 10.1021/jp810688f

Conformation-Specific Pathways of β-Alanine: A Vacuum Ultraviolet Photoionization and Theoretical Study Lidong Zhang, Yang Pan, Huijun Guo, Taichang Zhang, Liusi Sheng and Fei Qi, Po-Kam Lo and Kai-Chung Lau pp 5838–5845 DOI: 10.1021/jp9002565

Photoinduced Electron Transfer in Porphyrin- and Fullerene/Porphyrin-Based Rotaxanes as Studied by Time-Resolved EPR Spectroscopy Manuela Jakob, Alexander Berg, Roy Rubin, Haim Levanon, Ke Li and David I. Schuster pp 5846–5854 DOI: 10.1021/jp900331j

Electron Super-Rich Radicals. III. On the Peculiar Behavior of the Aminodihydroxymethyl Radical in the Gas Phase Joshua A. Gregersen, Changtong Hao and Frantiek Tureek pp 5855–5864 DOI: 10.1021/jp9019987 Supporting Info

Computational Study on the Photophysics of Protonated Benzene Michal F. Rode, Andrzej L. Sobolewski, Claude Dedonder, Christophe Jouvet and Otto Dopfer pp 5865–5873 DOI: 10.1021/jp902729m Supporting Info

Messenger-Tagging Electrosprayed Ions: Vibrational Spectroscopy of Suberate Dianions Daniel J. Goebbert, Torsten Wende, Risshu Bergmann, Gerard Meijer and Knut R. Asmis pp 5874–5880 DOI: 10.1021/jp809390x

Nanosecond Time-Resolved and Steady-State Infrared Studies of Photoinduced Decomposition of TATB at Ambient and Elevated Pressure Elizabeth A. Glascoe, Joseph M. Zaug, Michael R. Armstrong, Jonathan C. Crowhurst, Christian D. Grant and Laurence E. Fried pp 5881–5887 DOI: 10.1021/jp809418a Supporting Info

Understanding Solvent Effects on Luminescent Properties of a Triple Fluorescent ESIPT Compound and Application for White Light Emission Wenhao Sun, Shayu Li, Rui Hu, Yan Qian, Shuangqing Wang and Guoqiang Yang pp 5888–5895 DOI: 10.1021/jp900688h

Interaction of Hydrated Protons with Trioctylphosphine Oxide: NMR and Theoretical Study Jaroslav K, Ji Dybal, Emanuel Makrlk, Jan Budka and Petr Vaura pp 5896–5905 DOI: 10.1021/jp9012575

Synthesis, Microwave Spectrum, and Conformational Equilibrium of Propa-1,2-dienethiol (H2CCCHSH) Harald Møllendal, Brahim Khater and Jean-Claude Guillemin pp 5906–5911 DOI: 10.1021/jp901817m Supporting Info

Low Power Visible-to-UV Upconversion Tanya N. Singh-Rachford and Felix N. Castellano pp 5912–5917 DOI: 10.1021/jp9021163

Fluorinated Boroxin-Based Anion Receptors for Lithium Ion Batteries: Fluoride Anion Binding, Ab Initio Calculations, and Ionic Conductivity Studies Nanditha G. Nair, Mario Blanco, William West, F. Christoph Weise, Steve Greenbaum and V. Prakash Reddy pp 5918–5926 DOI: 10.1021/jp901952t

Blue Light Emitting Ir(III) Compounds for OLEDs - New Insights into Ancillary Ligand Effects on the Emitting Triplet State Andreas F. Rausch, Mark E. Thompson and Hartmut Yersin pp 5927–5932 DOI: 10.1021/jp902261c

Theoretical Study of Elementary Steps in the Reactions between Aluminum and Teflon Fragments under Combustive Environments Martin Losada and Santanu Chaudhuri pp 5933–5941 DOI: 10.1021/jp810156j Supporting Info

Estimations of Global Warming Potentials from Computational Chemistry Calculations for CH2F2 and Other Fluorinated Methyl Species Verified by Comparison to Experiment Paul Blowers and Kyle Hollingshead pp 5942–5950 DOI: 10.1021/jp8114918 Supporting Info

Theoretical Investigation of the Reaction of CF3CHFOCH3 with OH Radical Hao Sun, Hongwei Gong, Xiumei Pan, Lizhu Hao, ChiaChung Sun, Rongshun Wang and Xuri Huang pp 5951–5957 DOI: 10.1021/jp9006262

OH-Initiated Degradation of Unsaturated Esters in the Atmosphere: Kinetics in the Temperature Range of 287−313 K Mara B. Blanco, Iustinian Bejan, Ian Barnes, Peter Wiesen and Mariano A. Teruel pp 5958–5965 DOI: 10.1021/jp901755x Supporting Info

Effect of Cage Charges on Multiphoton Absorptions: First-Principles Study on Metallofullerenes Sc2C2@C68 and Sc3N@C68 W.-D. Cheng, H. Hu, D.-S. Wu, J.-Y. Wang, S.-P. Huang, Z. Xe and H. Zhang pp 5966–5971 DOI: 10.1021/jp810806b Supporting Info

Investigation of Low-Lying States of Oxygen Molecule via Second-Order Multireference Perturbation Theory: A State-Specific Approach Sudip Chattopadhyay, Uttam Sinha Mahapatra and Rajat K. Chaudhuri pp 5972–5984 DOI: 10.1021/jp810910n

Periodic Trends and Index of Boron Lewis Acidity Joshua A. Plumley and Jeffrey D. Evanseck pp 5985–5992 DOI: 10.1021/jp811202c Supporting Info

Deciphering the NMR Fingerprints of the Disordered System with Quantum Chemical Studies Yan Ling and Yong Zhang pp 5993–5997 DOI: 10.1021/jp9001324 Supporting Info

A New Polymorph of N,N′-Dimethylurea Characterized by X-ray Diffraction and First-Principles Lattice Dynamics Calculations David. M. S. Martins, Christopher K. Spanswick, Derek S. Middlemiss, Nasir Abbas, Colin R. Pulham and Carole A. Morrison pp 5998–6003 DOI: 10.1021/jp900141q Supporting Info

Valence-Bond/Coherent-States Approach to the Charge Equilibration Model I. Valence-Bond Models for Diatomic Molecules Jorge A. Morales pp 6004–6015 DOI: 10.1021/jp901171c

Polynomial-Time-Scaling Quantum Dynamics with Time-Dependent Quantum Monte Carlo Ivan P. Christov pp 6016–6021 DOI: 10.1021/jp901947t

Spin-Polarized Structural, Electronic, and Magnetic Properties of Diluted Magnetic Semiconductors Cd1−xMnxS and Cd1−xMnxSe in Zinc Blende Phase S. Nazir, N. Ikram and M. Tanveer, A. Shaukat and Y. Saeed, Ali Hussain Reshak pp 6022–6027 DOI: 10.1021/jp900698q

Rearrangements of [C6H7Si]+ Cations. A Radiochemical and Quantum Chemical Study Igor S. Ignatyev, Tom Sundius, T. A. Kochina, V. V. Avrorin and E. N. Sinotova pp 6028–6033 DOI: 10.1021/jp900805h Supporting Info

A Computational Study of Electronic and Spectroscopic Properties of Formic Acid Dimer Isotopologues M. Mali, I. Matanovi and N. Doli pp 6034–6040 DOI: 10.1021/jp901067u

Issue 21

Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory Niranjan Govind, Marat Valiev, Lasse Jensen and Karol Kowalski pp 6041–6043 DOI: 10.1021/jp902118k

Spectroscopic Study of the Benchmark Mn+−H2 Complex Viktoras Dryza, Berwyck L. J. Poad and Evan J. Bieske pp 6044–6048 DOI: 10.1021/jp9031767 Supporting Info

Propagating Fronts in Thin Tubes: Concentration, Electric, and pH Effects in a Two-Dimensional Precipitation Pulse System Rabih Makki, Mazen Al-Ghoul and Rabih Sultan pp 6049–6057 DOI: 10.1021/jp8087226

Observation of the Interference between the Intramolecular IR−Visible and Visible−IR Processes in the Doubly Resonant Sum Frequency Generation Vibrational Spectroscopy of Rhodamine 6G Adsorbed at the Air/Water Interface Dan Wu, Gang-Hua Deng, Yuan Guo and Hong-fei Wang pp 6058–6063 DOI: 10.1021/jp901655j

Experimental and Theoretical Investigation of Simple Terminal Group 6 Arsenide As≡MF3 Molecules Xuefeng Wang, Lester Andrews, Marta Knitter, Per-Åke Malmqvist and Bjrn O. Roos pp 6064–6069 DOI: 10.1021/jp901308n

Differentiating Subtle Variation of Weak Intramolecular Hydrogen Bond in Vicinal Diols by Linear Infrared Spectroscopy Xiaoyan Ma and Jianping Wang pp 6070–6076 DOI: 10.1021/jp9016085

Microwave Spectra and Barrier to Internal Rotation in Cyclopropylmethylsilane Michael D. Foellmer, Jonathan M. Murray, Michal M. Serafin, Amanda L. Steber, Rebecca A. Peebles and Sean A. Peebles, Joshua L. Eichenberger and Gamil A. Guirgis, Charles J. Wurrey and James R. Durig pp 6077–6082 DOI: 10.1021/jp902033g

Infrared Spectrum and Anharmonic Force Field of CH2DBr Agostino Baldacci, Paolo Stoppa, Alessandro Baldan, Santi Giorgianni and , Alberto Gambi pp 6083–6090 DOI: 10.1021/jp901577x

Reductive Reaction Mechanisms of the Azo Dye Orange II in Aqueous Solution and in Cellulose: From Radical Intermediates to Products Laurence C. Abbott, Stephen N. Batchelor, John R. Lindsay Smith and John N. Moore pp 6091–6103 DOI: 10.1021/jp9021147 Supporting Info

Hydrogen Bond Fluctuations of the Hydration Shell of the Bromide Anion R. L. A. Timmer and H. J. Bakker pp 6104–6110 DOI: 10.1021/jp902424u

Thermal Decomposition of the Benzyl Radical to Fulvenallene (C7H6) + H Gabriel da Silva, John A. Cole and Joseph W. Bozzelli pp 6111–6120 DOI: 10.1021/jp901933x Supporting Info

Thermochemistry for the Dehydrogenation of Methyl-Substituted Ammonia Borane Compounds Daniel J. Grant, Myrna H. Matus, Kevin D. Anderson, Donald M. Camaioni, Sharon R. Neufeldt, Clinton F. Lane and David A. Dixon pp 6121–6132 DOI: 10.1021/jp902196d Supporting Info

Theoretical Study on the Structural Properties and Relative Stability of M(II)−Al Layered Double Hydroxides Based on a Cluster Model Hong Yan, Min Wei, Jing Ma, Feng Li, David G. Evans and Xue Duan pp 6133–6141 DOI: 10.1021/jp810129h Supporting Info

Algebraic-Matrix Calculation of Vibrational Levels of Triatomic Molecules T. edivcov-Uhlkov, Hewa Y. Abdullah and Nicola Manini pp 6142–6148 DOI: 10.1021/jp8105474 Supporting Info

Theoretical Description of the Structure and Magnetic Properties of Nitroxide−Cu(II)−Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations Steven Vancoillie, Lubomr Rulek, Frank Neese and Kristine Pierloot pp 6149–6157 DOI: 10.1021/jp900822v

Grignard Reagents in Solution: Theoretical Study of the Equilibria and the Reaction with a Carbonyl Compound in Diethyl Ether Solvent Toshifumi Mori and Shigeki Kato pp 6158–6165 DOI: 10.1021/jp9009788 Supporting Info

An Investigation of KS-DFT Electron Densities used in Atoms-in-Molecules Studies of Energetic Molecules Anthony D. Yau, Edward F. C. Byrd and Betsy M. Rice pp 6166–6171 DOI: 10.1021/jp9010845

Microsolvation of Cysteine: A Density Functional Theory Study Steven M. Bachrach, Thuy T. Nguyen and Dustin W. Demoin pp 6172–6181 DOI: 10.1021/jp901491p Supporting Info

Theoretical Investigation of the Interaction between Fluorinated Dimethyl Ethers (nF = 1−5) and Water: Role of the Acidity and Basicity on the Competition between OH···O and CH···O Hydrogen Bonds Salma Parveen and Asit K. Chandra, Thrse Zeegers-Huyskens pp 6182–6191 DOI: 10.1021/jp902244j Supporting Info

Preference for Na+−π Binding over Na+−Dipole Binding in Na+−Arene Interactions Michelle Watt, JiYoung Hwang, Kevin W. Cormier and Michael Lewis pp 6192–6196 DOI: 10.1021/jp902400h Supporting Info

Inter- or Intramolecular N···H−O or N−H···O Hydrogen Bonding in 1,3-Amino-α/β-naphthols: An Experimental NMR and Computational Study Anica Lmmermann, Istvn Szatmri, Ferenc Flp and Erich Kleinpeter pp 6197–6205 DOI: 10.1021/jp902731n Supporting Info

IEF-PCM Calculations of Absolute pKa for Substituted Phenols in Dimethyl Sulfoxide and Acetonitrile Solutions Aleksander Trummal, Alar Rummel, Endel Lippmaa, Peeter Burk and Ilmar A. Koppel pp 6206–6212 DOI: 10.1021/jp900750u Supporting Info

Issue 22

Limits on Fluorescence Detected Circular Dichroism of Single Helicene Molecules Yiqiao Tang, Timothy A. Cook and Adam E. Cohen pp 6213–6216 DOI: 10.1021/jp903598t

Structures and Stabilities of Pbn (n ≤ 20) Clusters Xiao-Ping Li, Wen-Cai Lu, Qing-Jun Zang, Guang-Ju Chen, C. Z. Wang and K. M. Ho pp 6217–6221 DOI: 10.1021/jp810107c

Bonding and Magnetism of Fe6−(C6H6)m, m = 1, 2 Israel Valencia, Alfredo Guevara-Garca and Miguel Castro pp 6222–6238 DOI: 10.1021/jp811065w Supporting Info

Cerium Oxyhydroxide Clusters: Formation, Structure, and Reactivity Frederic Aubriet and Jean-Jacques Gaumet, Wibe A. de Jong, Gary S. Groenewold, Anita K. Gianotto and Michael E. McIlwain, Michael J. Van Stipdonk and Christopher M. Leavitt pp 6239–6252 DOI: 10.1021/jp9015432 Supporting Info

Photodissociation Spectroscopy and Dissociation Dynamics of TiO+(CO2) K. Manori Perera and Ricardo B. Metz pp 6253–6259 DOI: 10.1021/jp809648c

Dissimilar Dynamics of Coupled Water Vibrations Thomas l. C. Jansen, Dan Cringus and Maxim S. Pshenichnikov pp 6260–6265 DOI: 10.1021/jp900480r

Formic Acid Dimerization: Evidence for Species Diversity from First Principles Simulations Pawel Rodziewicz and Nikos L. Doltsinis pp 6266–6274 DOI: 10.1021/jp9007575

Intramolecular and Intermolecular Hydrogen Bond Formation by Some Ortho-Substituted Phenols: Some Surprising Results from an Experimental and Theoretical Investigation Grzegorz Litwinienko, Gino A. DiLabio, Peter Mulder, Hans-Gert Korth and K. U. Ingold pp 6275–6288 DOI: 10.1021/jp900876q Supporting Info

Photochemistry of Anthracene-9,10-endoperoxide Henk Fidder, Alexandra Lauer, Wolfgang Freyer, Benjamin Koeppe and Karsten Heyne pp 6289–6296 DOI: 10.1021/jp901073s

Ferroin-Induced Complex Oscillations in the Bromate−Hydroquinone Photochemical Reaction Nan Li and Jichang Wang pp 6297–6300 DOI: 10.1021/jp901197y Supporting Info

Evaluation of MP2, DFT, and DFT-D Methods for the Prediction of Infrared Spectra of Peptides Yves Bouteiller, Jean Christophe Poully, Charles Desfranois and Gilles Grgoire pp 6301–6307 DOI: 10.1021/jp901570r Supporting Info

Application of the ATR-IR Spectroscopic Technique to the Characterization of Hydrates Formed by CO2, CO2/H2 and CO2/H2/C3H8 Rajnish Kumar, Stephen Lang, Peter Englezos and John Ripmeester pp 6308–6313 DOI: 10.1021/jp901670e

Kinetics and Mechanism of the CN + NCO → NCN + CO Reaction Studied by Experiment and Theory Shiang-Yang Tzeng, Po-Hsueh Chen, Niann S. Wang, L. C. Lee, Z. F. Xu and M. C. Lin pp 6314–6325 DOI: 10.1021/jp901903n

Iodine−Benzene Complex as a Candidate for a Real-Time Control of a Bimolecular Reaction. Spectroscopic Studies of the Properties of the 1:1 Complex Isolated in Solid Krypton Tiina Kiviniemi, Eero Hulkko, Toni Kiljunen and Mika Pettersson pp 6326–6333 DOI: 10.1021/jp902012u

Influence of Resonance Interactions and Matrix Environment on the Spectra of SF6 Dimers in Low-Temperature Nitrogen Matrixes. Theory and Experiment Irina K. Tokhadze, Tatjana D. Kolomiitsova, Dmitrii N. Shchepkin and Konstantin G. Tokhadze, Zofia Mielke pp 6334–6341 DOI: 10.1021/jp902055m

Microwave Spectrum and Intramolecular Hydrogen Bonding of 2-Propene-1-selenol (H2C═CHCH2SeH) Harald Møllendal, Alexey Konovalov and Jean-Claude Guillemin pp 6342–6347 DOI: 10.1021/jp902215b Supporting Info

Experimental (IR, Raman) and Computational Analysis of a Series of PtBr2 Derivatives: Vibrational Coupling in the Coordinated Ethylene and Pt−Br Modes Pavel A. Dub, Oleg A. Filippov, Natalia V. Belkova, Mireia Rodriguez-Zubiri and Rinaldo Poli pp 6348–6355 DOI: 10.1021/jp902394j Supporting Info

Investigating Hydroxide Anion Interfacial Activity by Classical and Multistate Empirical Valence Bond Molecular Dynamics Simulations Collin D. Wick and Liem X. Dang pp 6356–6364 DOI: 10.1021/jp900290y Supporting Info

Photocatalytic Degradation of Diuron: Experimental Analyses and Simulation of HO° Radical Attacks by Density Functional Theory Calculations Marion Carrier, Chantal Guillard, Michle Besson, Claire Bordes and Henry Chermette pp 6365–6374 DOI: 10.1021/jp810146v

Theoretical Study on the Structural Properties of Various Solvated Metalated 3-Halo-1-azaallylic Anions Bart De Sterck, Veronique Van Speybroeck, Sven Mangelinckx, Guido Verniest, Norbert De Kimpe and Michel Waroquier pp 6375–6380 DOI: 10.1021/jp811317y Supporting Info

Cation Environment of BaCeO3-Based Protonic Conductors: A Computational Study Antonio Cammarata, Antonino Martorana and Dario Duca pp 6381–6390 DOI: 10.1021/jp901074p

Structures and Energetics of Erbium Chloride Complexes in Aqueous Solution L. Soderholm, S. Skanthakumar and Richard E. Wilson pp 6391–6397 DOI: 10.1021/jp9012366

Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrroline N-Oxide. 5. Thermodynamics and Kinetics of Unimolecular Decomposition Frederick A. Villamena pp 6398–6403 DOI: 10.1021/jp902269t Supporting Info

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations Eirik F. da Silva, Hallvard F. Svendsen and Kenneth M. Merz pp 6404–6409 DOI: 10.1021/jp809712y Supporting Info

Chemical Bonding in Silicon−Carbene Complexes Z. Liu pp 6410–6414 DOI: 10.1021/jp902308d

Issue 23

Tetra-n-butylammonium Borohydride Semiclathrate: A Hybrid Material for Hydrogen Storage Kyuchul Shin, Yongkwan Kim, Timothy A. Strobel, P. S. R. Prasad, Takeshi Sugahara, Huen Lee, E. Dendy Sloan, Amadeu K. Sum and Carolyn A. Koh pp 6415–6418 DOI: 10.1021/jp902547d Supporting Info

New Interpretation of the CH Stretching Vibrations in Imidazolium-Based Ionic Liquids Jean-Claude Lassgues, Joseph Grondin, Dominique Cavagnat and Patrik Johansson pp 6419–6421 DOI: 10.1021/jp903160r Supporting Info

Hydrogen-Bonding Interactions of (CF3)3CH and (CF3)3C− in the Gas Phase. An Experimental (FT-ICR) and Computational Study Andrs Guerrero, Rebeca Herrero, Juan Z. Dvalos, Ivar Koppel, Jos-Luis M. Abboud, Antonio Chana and Ilmar A. Koppel pp 6422–6429 DOI: 10.1021/jp811057m Supporting Info

Electron Transfer in Platinum(II) Diimine-Centered Triads: Mechanistic Insights from Photoinduced Transient Displacement Current Measurements James E. McGarrah, Joseph T. Hupp and Sergei N. Smirnov pp 6430–6436 DOI: 10.1021/jp8092176

Photophysical Properties of C60 Colloids Suspended in Water with Triton X-100 Surfactant: Excited-State Properties with Femtosecond Resolution Andrew F. Clements, Joy E. Haley, Augustine M. Urbas, Alan Kost, R. David Rauh, Jane F. Bertone, Fei Wang, Brian M. Wiers, De Gao, Todd S. Stefanik, Andrew G. Mott and David M. Mackie pp 6437–6445 DOI: 10.1021/jp8102518 Supporting Info

Solid-State Experimental and Theoretical Investigation of the Ammonium Salt of Croconate Violet, a Pseudo-Oxocarbon Ion Heitor A. De Abreu, Antonio L. S. Jnior, Alexandre A. Leito, Lvian R. V. De S, Mauro C. C. Ribeiro, Renata Diniz and Luiz Fernando C. de Oliveira pp 6446–6452 DOI: 10.1021/jp901021c

Electronic Properties of 4-Substituted Naphthalimides Pavel Kucheryavy, Guifeng Li, Shubham Vyas, Christopher Hadad and Ksenija D. Glusac pp 6453–6461 DOI: 10.1021/jp901982r

Infrared Spectroscopy of Multiply Charged Metal Ions: Methanol-Solvated Divalent Manganese 18-Crown-6 Ether Systems Jason D. Rodriguez and James M. Lisy pp 6462–6467 DOI: 10.1021/jp902381y

RRKM and Ab Initio Investigation of the NH (X) Oxidation by Dioxygen Marat R. Talipov, Sergey L. Khursan and Rustam L. Safiullin pp 6468–6476 DOI: 10.1021/jp902527a Supporting Info

Generation of Triarylamine Radical Cations through Reaction of Triarylamines with Cu(II) in Acetonitrile. A Kinetic Investigation of the Electron-Transfer Reaction Kesavapillai Sreenath, Chettiyam Veettil Suneesh, Karical R. Gopidas and Robert A. Flowers, II pp 6477–6483 DOI: 10.1021/jp9027222

Kinetic Evidence for the Occurrence of Independent Ion-Exchange Processes in the Cationic Micellar-Mediated Reaction of Piperidine with Anionic Phenyl Salicylate M. Niyaz Khan and Emran Ismail pp 6484–6488 DOI: 10.1021/jp902886z

Monomer and Dimer Radical Cations of Benzene, Toluene, and Naphthalene Tomi Nath Das pp 6489–6493 DOI: 10.1021/jp9028408

Theoretical Study of the Reaction between HF Molecules and Hydroxyl Layers of Mg(OH)2 Viviane S. Vaiss, Rafael A. Berg, Ary R. Ferreira, Itamar Borges, Jr. and Alexandre A. Leitão pp 6494–6499 DOI: 10.1021/jp810047d

Reaction Force Analysis of Solvent Effects in the Addition of HCl to Propene Jaroslav V. Burda, Jane S. Murray, Alejandro Toro-Labb, Soledad Gutirrez-Oliva and Peter Politzer pp 6500–6503 DOI: 10.1021/jp9025927

Tuning Fluorescence Lifetimes through Changes in Herzberg−Teller Activities: The Case of Triphenylene and Its Hexamethoxy-Substituted Derivative Eugenio Di Donato, Davide Vanzo, Monica Semeraro, Alberto Credi and Fabrizia Negri pp 6504–6510 DOI: 10.1021/jp9005247 Supporting Info

Electrophilic Substituents as Ligands in Superhalogen Anions Iwona Anusiewicz pp 6511–6516 DOI: 10.1021/jp901910q Supporting Info

Quantum Mechanical Study of the Gas-Phase Reactions between a Series of Substituted Singlet Carbenes and Water Jun F. Orrego, Herminsul Cano and Albeiro Restrepo pp 6517–6523 DOI: 10.1021/jp811255p

Energetics of tert-Butoxyl Addition Reaction to Norbornadiene: A Method for Estimating the π-Bond Strength of a Carbon−Carbon Double Bond Paulo M. Nunes, Slvia G. Estcio, Gustavo T. Lopes, Filipe Agapito, Rui C. Santos, Benedito J. Costa Cabral, Rui M. Borges dos Santos and Jos A. Martinho Simes pp 6524–6530 DOI: 10.1021/jp900089t Supporting Info

Ionic Chemistry of Tetravinylsilane Cation (TVS+) Formed by Electron Impact: Theory and Experiment V. Brites, G. Chambaud and M. Hochlaf, J. Koiek, J. L. Cayao Diaz and . Matejk, F. Krma pp 6531–6536 DOI: 10.1021/jp901978j

Issue 24

Mechanism for Optical Enhancement and Suppression of Fluorescence David S. Bradshaw and David L. Andrews pp 6537–6539 DOI: 10.1021/jp901830w

Hydrogen Storage in Double Clathrates with tert-Butylamine Pinnelli S. R. Prasad, Takeshi Sugahara, Amadeu K. Sum, E. Dendy Sloan and Carolyn A. Koh pp 6540–6543 DOI: 10.1021/jp9029997

Dissecting Enthalpic and Entropic Barriers to Ultrafast Equilibrium Isomerization of a Flexible Molecule Using 2DIR Chemical Exchange Spectroscopy Jessica M. Anna, Matthew R. Ross and Kevin J. Kubarych pp 6544–6547 DOI: 10.1021/jp903112c Supporting Info

Gas Production in the Bromate−Pyrocatechol Oscillator Mohammad Harati, James R. Green, Benjamin F. T. Cooper and Jichang Wang pp 6548–6551 DOI: 10.1021/jp903097t Supporting Info

Effect of the Dynamical Disorder on the Second-Order Nonlinear Optical Responses of Helicity-Encoded Polymer Strands Raphal Mreau, Frdric Castet, Edith Botek and Benot Champagne pp 6552–6554 DOI: 10.1021/jp904418r Supporting Info

Spherical Electron Cloud Hopping Molecular Dynamics Simulation on Dissociative Recombination of Protonated Water Hua-Gen Yu pp 6555–6561 DOI: 10.1021/jp902063w

Interfacial Metal Flux in Ligand Mixtures. 1. The Revisited Reaction Layer Approximation: Theory and Examples of Applications Zeshi Zhang and Jacques Buffle pp 6562–6571 DOI: 10.1021/jp811429e Supporting Info

Metal Flux in Ligand Mixtures. 2. Flux Enhancement Due to Kinetic Interplay: Comparison of the Reaction Layer Approximation with a Rigorous Approach Zeshi Zhang, Jacques Buffle, Raewyn M. Town, Jaume Puy and Herman P. van Leeuwen pp 6572–6580 DOI: 10.1021/jp8114308 Supporting Info

Ring Morphology and pH Effects in 2D and 1D Co(OH)2 Liesegang Systems Layla Badr and Rabih Sultan pp 6581–6586 DOI: 10.1021/jp8094984

Probing the Dynamics of Intraband Electronic Coherences in Cylindrical Molecular Aggregates Jordan M. Womick, Stephen A. Miller and Andrew M. Moran pp 6587–6598 DOI: 10.1021/jp811064z Supporting Info

Distance-Dependent Proton Transfer along Water Wires Connecting Acid−Base Pairs M. Jocelyn Cox, Rutger L. A. Timmer, Huib J. Bakker, Soohyung Park and Noam Agmon pp 6599–6606 DOI: 10.1021/jp9004778 Supporting Info

Optical Properties of Isolated Hormone Oxytocin Dianions: Ionization, Reduction, and Copper Complexation Effects Laure Joly, Rodolphe Antoine, Abdul-Rahman Allouche, Michel Broyer, Jrme Lemoine and Philippe Dugourd pp 6607–6611 DOI: 10.1021/jp810342s

Kinetics and Computational Studies of an Aminosilane Reaction with a Silsesquioxane Silanol Reto Frei, Jonathan P. Blitz, Vladimir M. Gun’ko, Bradley E. Frost and Victor S. Sergeev pp 6612–6619 DOI: 10.1021/jp9002998

Hydrogen-Bonded Complexes of Phenylacetylene with Water, Methanol, Ammonia, and Methylamine. The Origin of Methyl Group-Induced Hydrogen Bond Switching Robert Sedlak, Pavel Hobza and G. Naresh Patwari pp 6620–6625 DOI: 10.1021/jp900813n

Direct Spectroscopic Characterization of Aqueous Actinyl(VI) Species: A Comparative Study of Np and U Katharina Mller, Harald Foerstendorf, Satoru Tsushima, Vinzenz Brendler and Gert Bernhard pp 6626–6632 DOI: 10.1021/jp9008948 Supporting Info

A Kinetic Investigation of High-Temperature Mercury Oxidation by Chlorine Jennifer Wilcox pp 6633–6639 DOI: 10.1021/jp901050d

Energy Transfer in the Azobenzene−Naphthalene Light Harvesting System Dalia Abdallah, Jamie Whelan, Julian M. Dust, Shmaryahu Hoz and Erwin Buncel pp 6640–6647 DOI: 10.1021/jp901596t Supporting Info

One- and Two-Photon Excitation of β-Carbolines in Aqueous Solution: pH-Dependent Spectroscopy, Photochemistry, and Photophysics M. Micaela Gonzalez, Jacob Arnbjerg, M. Paula Denofrio, Rosa Erra-Balsells, Peter R. Ogilby and Franco M. Cabrerizo pp 6648–6656 DOI: 10.1021/jp902105x Supporting Info

Ultrafast Energy Transfer from the Intramolecular Bending Vibration to Librations in Liquid Water Francesca Ingrosso, Rossend Rey, Thomas Elsaesser and James T. Hynes pp 6657–6665 DOI: 10.1021/jp9022713

Gas-Phase Protonation Thermochemistry of Glutamic Acid Guy Bouchoux, Rosa Ngo Biboum Bimbong and Fadila Nacer pp 6666–6676 DOI: 10.1021/jp902438a Supporting Info

Matrix Infrared Spectra of the C−H Insertion and Dihydrido Cyclic Products from Reactions of Group 3 Metal Atoms with Ethylene Han-Gook Cho and Lester Andrews pp 6677–6688 DOI: 10.1021/jp9025464 Supporting Info

High-Resolution Absorption Studies of the 1A2−1A1 202401 Band of Formaldehyde Martin B. Crow, Alex Gilchrist, Gus Hancock, Rob Peverall, Graham Richmond, Grant A. D. Ritchie and Sarah R. Taylor pp 6689–6696 DOI: 10.1021/jp9023475

Experimental and Theoretical Studies of the Reaction of the OH Radical with Alkyl Sulfides: 3. Kinetics and Mechanism of the OH Initiated Oxidation of Dimethyl, Dipropyl, and Dibutyl Sulfides: Reactivity Trends in the Alkyl Sulfides and Development of a Predictive Expression for the Reaction of OH with DMS M. B. Williams, P. Campuzano-Jost and A. J. Hynes, A. J. Pounds pp 6697–6709 DOI: 10.1021/jp9010668 Supporting Info

A Comprehensive Theoretical Study on the Coupling Reaction Mechanism of Propylene Oxide with Carbon Dioxide Catalyzed by Copper(I) Cyanomethyl Cai-Hong Guo, Hai-Shun Wu, Xian-Ming Zhang, Jiang-Yu Song and Xiang Zhang pp 6710–6723 DOI: 10.1021/jp809471s Supporting Info

Decomposition of the Factors That Govern Binding Site Preference in a Multiple Rotaxane Joseph P. Angelo and Karl Sohlberg pp 6724–6729 DOI: 10.1021/jp8106099 Supporting Info

DFT Study of deNOx Reactions in the Gas Phase: Mimicking the Reaction Mechanism over BaNaY Zeolites Chun-Yi Sung, Randall Q. Snurr and Linda J. Broadbelt pp 6730–6739 DOI: 10.1021/jp810890m Supporting Info

Light-Activated Molecular Conductivity in the Photoreactions of Vitamin D3 Norma L. Rangel, Kristen S. Williams and Jorge M. Seminario pp 6740–6744 DOI: 10.1021/jp811224h

Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods? Lindsay E. Roy, Elena Jakubikova, M. Graham Guthrie and Enrique R. Batista pp 6745–6750 DOI: 10.1021/jp811388w Supporting Info

Calculation of Exchange Coupling Constants of Transition Metal Complexes with DFT Peter Comba, Sascha Hausberg and Bodo Martin pp 6751–6755 DOI: 10.1021/jp900752p Supporting Info

Intralines of Quasi-Conical Intersections on Torsion Planes: Methylamine as a Case Study C. Levi, G. J. Halsz, . Vibk, I. Bar, Y. Zeiri, R. Kosloff and M. Baer pp 6756–6762 DOI: 10.1021/jp901072u

Quantum Chemical Investigation of Thermal Cis-to-Trans Isomerization of Azobenzene Derivatives: Substituent Effects, Solvent Effects, and Comparison to Experimental Data Jadranka Doki, Marcel Gothe, Jonas Wirth, Maike V. Peters, Jutta Schwarz, Stefan Hecht and Peter Saalfrank pp 6763–6773 DOI: 10.1021/jp9021344 Supporting Info

Quantification of the Push−Pull Effect in Substituted Alkynes. Evaluation of ±I/±M Substituent Effects in Terms of C≡C Bond Length Variation Erich Kleinpeter and Andrea Frank pp 6774–6778 DOI: 10.1021/jp9024359 Supporting Info

Thermochemistry of the HOSO Radical, a Key Intermediate in Fossil Fuel Combustion Steven E. Wheeler and Henry F. Schaefer, III pp 6779–6788 DOI: 10.1021/jp9029387

The Effect of Perfluorination on the Aromaticity of Benzene and Heterocyclic Six-Membered Rings Judy I. Wu, Frank G. Phlhofer, Paul von Ragu Schleyer, Ralph Puchta, Boggavarapu Kiran, Michael Mauksch, Nico J. R. van Eikema Hommes, Ibon Alkorta and Jos Elguero pp 6789–6794 DOI: 10.1021/jp902983r

Ab Initio/DFT/GIAO−CCSD(T) Calculational Study of the t-Butyl Cation: Comparison of Experimental Data with Structures, Energetics, IR Vibrational Frequencies, and 13C NMR Chemical Shifts Indicating Preferred Cs Conformation Golam Rasul, Jonathan L. Chen, G. K. Surya Prakash and George A. Olah pp 6795–6799 DOI: 10.1021/jp903002z

Theoretical Study of the C(3P) + trans-C4H8 Reaction Yan Li, Hui-ling Liu, Xu-ri Huang, De-Quan Wang and Chia-chung Sun pp 6800–6811 DOI: 10.1021/jp810312h

On the Nucleophilicity of Boryllithium Compounds. A Theoretical Study Paula Jaramillo, Patricia Prez and Patricio Fuentealba pp 6812–6817 DOI: 10.1021/jp900945k

First-Principles Investigation of the Early 3d Transition Metal Diatomic Chlorides and Their Ions, ScCl0,±, TiCl0,±, VCl0,±, and CrCl0,± Stavros Kardahakis and Aristides Mavridis pp 6818–6840 DOI: 10.1021/jp901225y

Hydrogen Bonding of Hydrates of Double Acetic Acid Molecules Liang Pu, Yueming Sun and Zhibing Zhang pp 6841–6848 DOI: 10.1021/jp902634h Supporting Info

Comment on “Theoretical Investigation of Perylene Dimers and Excimers and Their Signatures in X-Ray Diffraction” Thomas S. Kuhlman, Henrik T. Lemke, Theis I. Sølling, Gustavo F. Velardez, Niels E. Henriksen and Klaus B. Møller pp 6849–6850 DOI: 10.1021/jp902492p

Issue 25

Quantum State Distribution of the OH X2Π Products from Collisional Quenching of OH A2Σ+ by O2 and CO2 Logan P. Dempsey, Timothy D. Sechler, Craig Murray and Marsha I. Lester pp 6851–6858 DOI: 10.1021/jp902935c

Ammonia−Water Cation and Ammonia Dimer Cation Hahn Kim, Han Myoung Lee pp 6859–6864 DOI: 10.1021/jp903093a

Prediction of the Size Distributions of Methanol−Ethanol Clusters Detected in VUV Laser/Time-of-Flight Mass Spectrometry Yi Liu, Styliani Consta, Yujun Shi, R. H. Lipson and William A. Goddard, III pp 6865–6875 DOI: 10.1021/jp900487x Supporting Info

Arnold Tongue of Electrochemical Nonlinear Oscillators Satoshi Nakata, Kazuya Miyazaki, Suguru Izuhara, Hirokazu Yamaoka and Dan Tanaka pp 6876–6879 DOI: 10.1021/jp9020189

Charge Transfer Interaction of Intermolecular Hydrogen Bonds in 7-Azaindole(MeOH)n (n = 1, 2) with IR-Dip Spectroscopy and Natural Bond Orbital Analysis Yutaka Kageura, Kenji Sakota and Hiroshi Sekiya pp 6880–6885 DOI: 10.1021/jp9019377

Highly Anisotropic Exchange Interactions in a Trigonal Bipyramidal Cyanide-Bridged NiII3OsIII2 Cluster Andrei V. Palii, Oleg S. Reu, Sergei M. Ostrovsky, Sophia I. Klokishner, Boris S. Tsukerblat, Matthew Hilfiger, Michael Shatruk, Andrey Prosvirin and Kim R. Dunbar pp 6886–6890 DOI: 10.1021/jp902197n

Simulating the Initial Stage of Phenolic Resin Carbonization via the ReaxFF Reactive Force Field De-en Jiang, Adri C. T. van Duin, William A. Goddard, III and Sheng Dai pp 6891–6894 DOI: 10.1021/jp902986u

X-ray Absorption Fine Structure Study of the Effect of Protonation on Disorder and Multiple Scattering in Phosphate Solutions and Solids Ashaki A. Rouff, Stefan Rabe, Maarten Nachtegaal and Frdric Vogel pp 6895–6903 DOI: 10.1021/jp811276t

Influence of Solvent on Photoinduced Electron-Transfer Reaction: Time-Resolved Resonance Raman Study Himansu Mohapatra and Siva Umapathy pp 6904–6909 DOI: 10.1021/jp903973q

Stark Effect of Intrinsic and Extrinsic Charge-Transfer Excitons in a Linear Donor−Acceptor Stack: Anthracene−Pyromellitic Dianhydride Gerhard Weiser* and Andreas Elschner pp 6910–6918 DOI: 10.1021/jp901300k

Thermochemical Capture of Carbon Dioxide on Lithium Aluminates (LiAlO2 and Li5AlO4): A New Option for the CO2 Absorption Tatiana valos-Rendn, Julio Casa-Madrid and Heriberto Pfeiffer pp 6919–6923 DOI: 10.1021/jp902501v

Theoretical Kinetic Study of the Reactions of Cycloalkylperoxy Radicals B. Sirjean, P. A. Glaude, M. F. Ruiz-Lpez and R. Fournet pp 6924–6935 DOI: 10.1021/jp901492e Supporting Info

Conformer Lifetimes of Ethyl Cyanoformate from Exchange-Averaged Rotational Spectra Nancy S. True pp 6936–6946 DOI: 10.1021/jp902619k

Temperature and Anharmonic Effects on the Infrared Absorption Spectrum from a Quantum Statistical Approach: Application to Naphthalene M. Basire, P. Parneix, F. Calvo, T. Pino and Ph. Brchignac pp 6947–6954 DOI: 10.1021/jp901104x

Enthalpy of Formation of the Cyclohexadienyl Radical and the C−H Bond Enthalpy of 1,4-Cyclohexadiene: An Experimental and Computational Re-Evaluation Yide Gao, Nathan J. DeYonker, E. Chauncey Garrett, III, Angela K. Wilson, Thomas R. Cundari and Paul Marshall pp 6955–6963 DOI: 10.1021/jp901314y Supporting Info

On the Electric Dipole Moments of Asymmetric Tops: Measurement by High-Resolution Electronic Spectroscopy in the Gas Phase Diane M. Miller, Philip J. Morgan and David W. Pratt pp 6964–6970 DOI: 10.1021/jp9017585

Kinetic Rates and Linear Free Energy Relationships for Water Dissociation on Transition and Noble Metal Dimers Constantinos D. Zeinalipour-Yazdi and Rutger A. van Santen pp 6971–6978 DOI: 10.1021/jp902139m Supporting Info

Benzoxyl Radical Decomposition Kinetics: Formation of Benzaldehyde + H, Phenyl + CH2O, and Benzene + HCO Gabriel da Silva and Joseph W. Bozzelli pp 6979–6986 DOI: 10.1021/jp902458d Supporting Info

Chiral Cooperativity and Solvent-Induced Tautomerism Effects in Electronic Circular Dichroism Spectra of [2.2]Paracyclophane Ketimines Ingolf Warnke, Sefer Ay, Stefan Brse and Filipp Furche pp 6987–6993 DOI: 10.1021/jp902563z Supporting Info

Thermodynamics and Kinetics of Methylglyoxal Dimer Formation: A Computational Study Hadley E. Krizner, David O. De Haan and Jeremy Kua pp 6994–7001 DOI: 10.1021/jp903213k Supporting Info

How Phenol and α-Tocopherol React with Ambient Ozone at Gas/Liquid Interfaces Shinichi Enami, Michael R. Hoffmann and A. J. Colussi pp 7002–7010 DOI: 10.1021/jp901712k Supporting Info

Atmospheric Chemistry of n-Butanol: Kinetics, Mechanisms, and Products of Cl Atom and OH Radical Initiated Oxidation in the Presence and Absence of NOx. M. D. Hurley, T. J. Wallington, L. Laursen, M. S. Javadi, O. J. Nielsen, T. Yamanaka and M. Kawasaki pp 7011–7020 DOI: 10.1021/jp810585c

Characterization of γ-Ga2O3−Al2O3 Prepared by Solvothermal Method and Its Performance for Methane-SCR of NO Tetsu Nakatani, Tsunenori Watanabe, Masaru Takahashi, Yuya Miyahara, Hiroshi Deguchi, Shinji Iwamoto, Hiroyoshi Kanai and Masashi Inoue pp 7021–7029 DOI: 10.1021/jp901569s Supporting Info

Effect of Ozone and Relative Humidity on the Heterogeneous Uptake of Octamethylcyclotetrasiloxane and Decamethylcyclopentasiloxane on Model Mineral Dust Aerosol Components Juan G. Navea, Shihe Xu, Charles O. Stanier, Mark A. Young and Vicki H. Grassian pp 7030–7038 DOI: 10.1021/jp902192b

Characterizing Internally Mixed Insoluble Organic Inclusions in Aqueous Aerosol Droplets and Their Influence on Light Absorption Adle M. C. Laurain and Jonathan P. Reid pp 7039–7047 DOI: 10.1021/jp902248p

Anode Distance Effect on Field Electron Emission from Carbon Nanotubes: A Molecular/Quantum Mechanical Simulation Chunshan He, Weiliang Wang, Shaozhi Deng, Ningsheng Xu and Zhibing Li, Guihua Chen, Jie Peng pp 7048–7053 DOI: 10.1021/jp810212g

Twisting the Phenyls in Aryl Diphosphenes (Ar−P═P−Ar). Significant Impact upon Lowest Energy Excited States Huo-Lei Peng, John L. Payton, John D. Protasiewicz and M. C. Simpson pp 7054–7063 DOI: 10.1021/jp810119k Supporting Info

Ion-Pair Binding Energies of Ionic Liquids: Can DFT Compete with Ab Initio-Based Methods? Ekaterina I. Izgorodina, Uditha L. Bernard and Douglas R. MacFarlane pp 7064–7072 DOI: 10.1021/jp8107649 Supporting Info

Theoretical Studies of the Nucleophilic Substitution of Halides and Amine at a Sulfonyl Center Dae Dong Sung, Tae Joon Kim and Ikchoon Lee pp 7073–7079 DOI: 10.1021/jp810856a Supporting Info

DFT-Based Methods in the Design of Two-Photon Operated Molecular Switches Ivan A. Mikhailov, Kevin D. Belfield and Artm E. Masunov pp 7080–7089 DOI: 10.1021/jp8113368

Computational Design of a Light-Driven Molecular Motor Nicolae M. Albu, Edward Bergin and David J. Yaron pp 7090–7096 DOI: 10.1021/jp811521s

Probing the Strength Changes in C−H and C−C Bonds for Cation/π Complexes Yong Wang, Zheng Xu, Yan Gao, Liqun Zhang and Haoran Li pp 7097–7102 DOI: 10.1021/jp9008916 Supporting Info

Theoretical Survey of the Potential Energy Surface of Ti+ + Methanol Reaction Fengyun Zhang, Wenyue Guo, Lianming Zhao, Xianqing Lin, Lizhen Zhang, Houyu Zhu and Honghong Shan pp 7103–7111 DOI: 10.1021/jp901326r Supporting Info

Modeling and Investigation of Interfacial Interaction between PLA and One Type of Deficient Hydroxyapatite Tao Guo, Shaobing Zhou, Xiaotong Zheng and Jing Jiang pp 7112–7123 DOI: 10.1021/jp9017234

Theoretical Study of the Electronic Structure of [TCNQ]22− (TCNQ = 7,7,8,8-Tetracyano-p-quinodimethane) Dimers and Their Intradimer, Long, Multicenter Bond in Solution and the Solid State Iigo Garcia-Yoldi, Joel S. Miller and Juan J. Novoa pp 7124–7132 DOI: 10.1021/jp901930s Supporting Info

Acceptor Tunneling Motion and O−H Stretching Vibration Overtones of the Water Dimer Vesa Hnninen, Teemu Salmi and Lauri Halonen pp 7133–7137 DOI: 10.1021/jp901974z Supporting Info

Probing Nuclear Dynamics in Momentum Space: A New Interpretation of (e, 2e) Electron Impact Ionization Experiments on Ethanol Balzs Hajgat, Michael S. Deleuze and Filippo Morini pp 7138–7154 DOI: 10.1021/jp9027029

Theoretical Study of Spectral Intensities of Formaldehyde in the Discrete and Continuum Regions C. Lavn, A. M. Velasco, M. V. Vega and I. Marn, J. Pitarch-Ruiz and J. Snchez Marn pp 7155–7160 DOI: 10.1021/jp900464q

Issue 26

Preface to the Robert Benny Gerber Festschrift Anne B. McCoy, Anna I. Krylov, Victoria Buch pp 7161–7162 DOI: 10.1021/jp902677a

Autobiography of Robert Benny Gerber Robert Benny Gerber pp 7163–7170 DOI: 10.1021/jp902506j

Colleagues of Robert Benny Gerber p 7171 DOI: 10.1021/jp902509s

Honors and Awards for Robert Benny Gerber p 7172 DOI: 10.1021/jp9025078

Publications of Robert Benny Gerber pp 7173–7182 DOI: 10.1021/jp902508u

Mixed Quantum and Forward−Backward Semiclassical Dynamics Ed Bukhman and Nancy Makri pp 7183–7188 DOI: 10.1021/jp809741x

Atmospheric Oxidation Mechanism of 1,2-Dibromoethane Carrie J. Christiansen and Joseph S. Francisco pp 7189–7204 DOI: 10.1021/jp807966p Supporting Info

Nitrite-Induced Oxidation of Organic Coatings on Models for Airborne Particles Federico Karagulian, Christopher W. Dilbeck and Barbara J. Finlayson-Pitts pp 7205–7212 DOI: 10.1021/jp808419g

Self-Assembly of Nanoparticle Arrays on Semiconductor Substrate for Charge Transfer Cascade Gilad Gotesman, David H. Waldeck and Ron Naaman pp 7213–7217 DOI: 10.1021/jp808803v Supporting Info

Modeling Reactive Scattering of F(2P) at a Liquid Squalane Interface: A Hybrid QM/MM Molecular Dynamics Study Brian K. Radak, Scott Yockel, Dongwook Kim and George C. Schatz pp 7218–7226 DOI: 10.1021/jp809546r Supporting Info

Vibrational Relaxation of Matrix-Isolated Carboxylic Acid Dimers and Monomers Ermelinda M. S. Maas, Pasi Myllyperki, Henrik Kunttu and Mika Pettersson pp 7227–7234 DOI: 10.1021/jp8099384

Effects of Alkali Cations and Halide Anions on the DOPC Lipid Membrane Robert Vcha, Shirley W. I. Siu, Michal Petrov, Rainer A. Bckmann, Justyna Barucha-Kraszewska, Piotr Jurkiewicz, Martin Hof, Max L. Berkowitz and Pavel Jungwirth pp 7235–7243 DOI: 10.1021/jp809974e

Statistics of Indistinguishable Particles Curt Wittig pp 7244–7252 DOI: 10.1021/jp810142n

Mapping Proton Wires in Proteins: Carbonic Anhydrase and GFP Chromophore Biosynthesis Ai Shinobu and Noam Agmon pp 7253–7266 DOI: 10.1021/jp8102047 Supporting Info

Theoretical Calculation of Separation Factors for Boron Isotopic Exchange between BF3 and BF3·C6H5OCH3 Tao Lin, Weijiang Zhang and Lichang Wang pp 7267–7274 DOI: 10.1021/jp810328r

How Do Hydrogen Bonds Break in Small Alcohol Oligomers? Ruomu Jiang and Edwin L. Sibert, III pp 7275–7285 DOI: 10.1021/jp8104776

Relation between Surface Tension and Ion Adsorption at the Air−Water Interface: A Molecular Dynamics Simulation Study Raffaella D’Auria and Douglas J. Tobias pp 7286–7293 DOI: 10.1021/jp810488p

Fundamental and Overtone Vibrational Spectra of Gas-Phase Pyruvic Acid Kathryn L. Plath, Kaito Takahashi, Rex T. Skodje and Veronica Vaida pp 7294–7303 DOI: 10.1021/jp810687t

Vibrational Predissociation Dynamics of He−I2(B) Mediated by Orbiting Resonances A. Garca-Vela pp 7304–7313 DOI: 10.1021/jp8106759

Ab Initio Potential Energy Surfaces for the Ground (1A′) and Excited (1A′′) Electronic States of HGeBr and the Absorption and Emission Spectra of HGeBr/DGeBr Sen Lin and Daiqian Xie, Hua Guo pp 7314–7321 DOI: 10.1021/jp810990j

Solvent-Induced Photostability of Acetylene Molecules in Clusters Probed by Multiphoton Dissociation Michal Frnk, Viktoriya Poterya and Ondej Votava, Milan Onk and Petr Slavek, Ingo Dauster, Udo Buck pp 7322–7330 DOI: 10.1021/jp811073j Supporting Info

Photodissociation of H2+ upon Exposure to an Intense Pulsed Photonic Fock State Amit K. Paul, Satrajit Adhikari, Debasis Mukhopadhyay, Gabor J. Halsz, gnes Vibk, Roi Baer and Michael Baer pp 7331–7337 DOI: 10.1021/jp811269g

NO Bonding to Heme Groups: DFT and Correlated ab Initio Calculations Julianna Olh and Jeremy N. Harvey pp 7338–7345 DOI: 10.1021/jp811316n Supporting Info

Generating Spectra from Ground-State Wave Functions: Unraveling Anharmonic Effects in the OH−·H2O Vibrational Predissociation Spectrum Anne B. McCoy, Eric G. Diken and Mark A. Johnson pp 7346–7352 DOI: 10.1021/jp811352c

Self-Association of Naphthalene at the Air−Ice Interface D. Ardura, T. F. Kahan and D. J. Donaldson pp 7353–7359 DOI: 10.1021/jp811385m

Hydrated HCl Clusters, HCl(H2O)1−3, in Helium Nanodroplets: Studies of Free OH Vibrational Stretching Modes Dmitry Skvortsov, Seung Jun Lee, Myong Yong Choi and Andrey F. Vilesov pp 7360–7365 DOI: 10.1021/jp811497c Supporting Info

Joint Experimental−Theoretical Investigation of the Lower Bound States of the NO(X2Π)-Kr Complex Bo Wen and Henning Meyer, Jacek Kłos and Millard H. Alexander pp 7366–7375 DOI: 10.1021/jp811513j

Stability of Polynitrogen Compounds: The Importance of Separating the σ and π Electron Systems Moran Noyman, Shmuel Zilberg and Yehuda Haas pp 7376–7382 DOI: 10.1021/jp811508j Supporting Info

Ionic Binding of Na+ versus K+ to the Carboxylic Acid Headgroup of Palmitic Acid Monolayers Studied by Vibrational Sum Frequency Generation Spectroscopy Cheng Y. Tang and Heather C. Allen pp 7383–7393 DOI: 10.1021/jp9000434 Supporting Info

Effects of Quantum Delocalization on Structural Changes in Lennard-Jones Clusters Jason Deckman and Vladimir A. Mandelshtam pp 7394–7402 DOI: 10.1021/jp900095f

Photodissociation of ICN at the Water/Chloroform Interface Mindy L. Johnson and Ilan Benjamin pp 7403–7411 DOI: 10.1021/jp900153j

Multiphoton Ionization and Dissociation of Diazirine: A Theoretical and Experimental Study Igor Fedorov, Lucas Koziol, Andrew K. Mollner, Anna I. Krylov and Hanna Reisler pp 7412–7421 DOI: 10.1021/jp900204g

Collisions of DCl with a Solution Covered with Hydrophobic and Hydrophilic Ions: Tetrahexylammonium Bromide in Glycerol Susan M. Brastad, Daniel R. Albert, Mingwei Huang and Gilbert M. Nathanson pp 7422–7430 DOI: 10.1021/jp900232v

Molecular Dynamics Simulations of Bromine Clathrate Hydrates Daniel P. Schofield and Kenneth D. Jordan pp 7431–7438 DOI: 10.1021/jp900237j

Phase Sensitive Control of Vibronic Guest−Host Interaction: Br2 in Ar Matrix Heide Ibrahim, Mnika Hjjas, Mizuho Fushitani and Nikolaus Schwentner pp 7439–7450 DOI: 10.1021/jp900287m

Cooperative Effects in Molecular Conduction II: The Semiconductor−Metal Molecular Junction Arie Landau and Abraham Nitzan, Leeor Kronik pp 7451–7460 DOI: 10.1021/jp900301f

Kinetics of Helix Unfolding: Molecular Dynamics Simulations with Milestoning Krzysztof Kuczera, Gouri S. Jas and Ron Elber pp 7461–7473 DOI: 10.1021/jp900407w

The Binding of Ag+ and Au+ to Ethene Nina J. Barnett, Lyudmila V. Slipchenko and Mark S. Gordon pp 7474–7481 DOI: 10.1021/jp900372d

Hydroxide Impurity in Ice Lukasz Cwiklik, J. P. Devlin and Victoria Buch pp 7482–7490 DOI: 10.1021/jp900545d

Nonadiabatic Quantum Dynamics and Laser Control of Br2 in Solid Argon A. Accardi, A. Borowski and O. Khn pp 7491–7498 DOI: 10.1021/jp900551n Supporting Info

Conformational Cooling Dynamics in Matrix-Isolated 1,3-Butanediol Mrio T. S. Rosado, Antnio J. Lopes Jesus, Igor D. Reva, Rui Fausto and Jos S. Redinha pp 7499–7507 DOI: 10.1021/jp900771g Supporting Info

Optical Properties of Metal Tips for Tip-Enhanced Spectroscopies Maxim Sukharev and Tamar Seideman pp 7508–7513 DOI: 10.1021/jp900877m

Interaction of Ethyl Chloride with Amorphous Solid Water Thin Film on Ru(001) and O/Ru(001) Surfaces Yousif Ayoub and Micha Asscher pp 7514–7520 DOI: 10.1021/jp900888j

Deleterious Effects of Long-Range Self-Repulsion on the Density Functional Description of O2 Sticking on Aluminum Ester Livshits, Roi Baer and Ronnie Kosloff pp 7521–7527 DOI: 10.1021/jp900892r

BlockMaster: Partitioning Protein Kinase Structures Using Normal-Mode Analysis Marina Shudler and Masha Y. Niv pp 7528–7534 DOI: 10.1021/jp900885w Supporting Info

Nonadiabatic Molecular Dynamics Simulations of the Energy Transfer between Building Blocks in a Phenylene Ethynylene Dendrimer Sebastian Fernandez-Alberti, Valeria D. Kleiman, Sergei Tretiak and Adrian E. Roitberg pp 7535–7542 DOI: 10.1021/jp900904q

NH4+ + CH4 Gas Phase Collisions as a Possible Analogue to Protonated Peptide/Surface Induced Dissociation George L. Barnes and William L. Hase pp 7543–7547 DOI: 10.1021/jp900919s

The Impact of Polyols on Water Structure in Solution: A Computational Study Regina Politi, Liel Sapir and Daniel Harries pp 7548–7555 DOI: 10.1021/jp9010026

Reduced-Dimensional Quantum Approach to Tunneling Splittings Using Saddle-Point Normal Coordinates Eugene Kamarchik, Yimin Wang and Joel Bowman pp 7556–7562 DOI: 10.1021/jp901027g

An ab Initio Calculation of the Valence Excitation Spectrum of H2O···Cl2: Comparison to Condensed Phase Spectra Ricardo Franklin-Mergarejo, Jesus Rubayo-Soneira, Nadine Halberstadt, Tahra Ayed, Margarita I. Bernal Uruchurtu, Ramn Hernndez-Lamoneda, Kenneth C. Janda pp 7563–7569 DOI: 10.1021/jp901488x

Primary Steps in the Reaction of OH Radicals with Amino Acids at Low Temperatures in Laval Nozzle Expansions: Perspectives from Experiment and Theory Matthias Liessmann, Bjrn Hansmann, Patrick G. Blachly, Joseph S. Francisco and Bernd Abel pp 7570–7575 DOI: 10.1021/jp9015596

SH-Stretching Vibrational Spectra of Ethanethiol and tert-Butylthiol Benjamin J. Miller, Daryl L. Howard, Joseph R. Lane and Henrik G. Kjaergaard, Meghan E. Dunn and Veronica Vaida pp 7576–7583 DOI: 10.1021/jp9017162 Supporting Info

Infrared Spectroscopy of the Microhydrated Nitrate Ions NO3−(H2O)1−6 Daniel J. Goebbert, Etienne Garand, Torsten Wende, Risshu Bergmann, Gerard Meijer, Knut R. Asmis and Daniel M. Neumark pp 7584–7592 DOI: 10.1021/jp9017103

Atmospheric Oxidation Mechanism of Hydroxymethyl Hydroperoxide Joseph S. Francisco and Wolfgang Eisfeld pp 7593–7600 DOI: 10.1021/jp901735z Supporting Info

Coupled Translation−Rotation Eigenstates of H2, HD, and D2 in the Large Cage of Structure II Clathrate Hydrate: Comparison with the Small Cage and Rotational Raman Spectroscopy Minzhong Xu, Francesco Sebastianelli and Zlatko Bai pp 7601–7609 DOI: 10.1021/jp901951k

Economical Post-CCSD(T) Computational Thermochemistry Protocol and Applications to Some Aromatic Compounds Amir Karton, Ilya Kaminker and Jan M. L. Martin pp 7610–7620 DOI: 10.1021/jp900056w Supporting Info

The Cl + H2 → HCl + H Reaction Induced by IR + UV Irradiation of Cl2 in Solid para-H2: Experiment Sharon C. Kettwich, Paul L. Raston and David T. Anderson pp 7621–7629 DOI: 10.1021/jp811206a

The Cl + H2 → HCl + H Reaction Induced by IR + UV Irradiation of Cl2 in Solid para-H2: Quantum Model Simulation M. V. Korolkov, J. Manz and A. Schild pp 7630–7646 DOI: 10.1021/jp9003455

A Stochastic, Local Mode Treatment of High-Energy Gas−Liquid Collisions Daniel M. Packwood and Leon F. Phillips pp 7647–7653 DOI: 10.1021/jp811164u Supporting Info

HArF in Solid Argon Revisited: Transition from Unstable to Stable Configuration Anastasia V. Bochenkova and Vladimir E. Bochenkov, Leonid Khriachtchev pp 7654–7659 DOI: 10.1021/jp810457h

Feshbach Resonances: The Branching of Quantum Mechanics into Hermitian and Non-Hermitian Formalisms Nimrod Moiseyev pp 7660–7666 DOI: 10.1021/jp8110925

Multiple Solutions in the Tracking Control of Quantum Systems Abhinav Jha, Vincent Beltrani, Carey Rosenthal and Herschel Rabitz pp 7667–7670 DOI: 10.1021/jp811485j

Calculation of the Vibrational Spectra of H5O2+ and Its Deuterium-Substituted Isotopologues by Molecular Dynamics Simulations Martina Kaledin, Alexey L. Kaledin and Joel M. Bowman, Jing Ding and Kenneth D. Jordan pp 7671–7677 DOI: 10.1021/jp900737r

Hygroscopic Growth and Deliquescence of NaCl Nanoparticles Coated with Surfactant AOT Ahmad Alshawa, Otto Dopfer, Christopher W. Harmon, Sergey A. Nizkorodov and Joelle S. Underwood pp 7678–7686 DOI: 10.1021/jp809869r

Atomic Spectral-Product Representations of Molecular Electronic Structure: Metric Matrices and Atomic-Product Composition of Molecular Eigenfunctions M. Ben-Nun, J. D. Mills, R. J. Hinde, C. L. Winstead, J. A. Boatz, G. A. Gallup and P. W. Langhoff pp 7687–7697 DOI: 10.1021/jp901427x

The Heisenberg−Weyl Algebra on the Circle and a Related Quantum Mechanical Model for Hindered Rotation Donald J. Kouri, Thomas Markovich and Nicholas Maxwell, Bernhard G. Bodmann pp 7698–7705 DOI: 10.1021/jp902791d

Issue 27

Direct Emission of I2 Molecule and IO Radical from the Heterogeneous Reactions of Gaseous Ozone with Aqueous Potassium Iodide Solution Yosuke Sakamoto, Akihiro Yabushita and Masahiro Kawasaki, Shinichi Enami pp 7707–7713 DOI: 10.1021/jp903486u Supporting Info

On the Origin of Radiationless Transitions in Porphycenes Andrzej L. Sobolewski, Michał Gil, Jacek Dobkowski and Jacek Waluk pp 7714–7716 DOI: 10.1021/jp905306f Supporting Info

Tunable Aggregation and Luminescence of Bis(diarylethene)sexithiophenes Maaike T. W. Milder and Jennifer L. Herek , Jetsuda Areephong, Ben L. Feringa and Wesley R. Browne pp 7717–7724 DOI: 10.1021/jp8113896 Supporting Info

Water Solvation Properties: An Experimental and Theoretical Investigation of Salt Solutions at Finite Dilution Diedrich A. Schmidt, Roberto Scipioni and Mauro Boero pp 7725–7729 DOI: 10.1021/jp9016932

Electron Transfer within Charge-Localized Dinitroaromatic Radical Anions Joo P. Telo, Stephen F. Nelsen and Yi Zhao pp 7730–7736 DOI: 10.1021/jp9017508 Supporting Info

Photoreduction of Oxoisoaporphines by Amines: Laser Flash and Steady-State Photolysis, Pulse Radiolysis, and TD-DFT Studies Julio R. De la Fuente, Christian Aliaga, Cristian Poblete, Gerald Zapata, Carolina Jullian, Claudio Saitz, Alvaro Caete, Gabriel Kciuk, Eduardo Sobarzo-Sanchez and Krzysztof Bobrowski pp 7737–7747 DOI: 10.1021/jp901877q Supporting Info

Spectroscopic Investigation of the Gas-Phase Conformations of 15-Crown-5 Ether Complexes with K+ Bruno Martnez-Haya, Paola Hurtado, Ana R. Hortal, Jeffrey D. Steill, Jos Oomens and Patrick J. Merkling pp 7748–7752 DOI: 10.1021/jp902150v

Spectroscopic Investigation of the Molecular Vibrations of 1,4-Dihydronaphthalene in Its Ground and Excited Electronic States Mohamed Z. M. Rishard, Martin Wagner, Jaebum Choo and Jaan Laane pp 7753–7759 DOI: 10.1021/jp902672x

l-Alanyl-l-alanine Conformational Changes Induced by pH As Monitored by the Raman Optical Activity Spectra Ji ebek, Josef Kapitn, Jaroslav ebestk, Vladimr Baumruk and Petr Bou pp 7760–7768 DOI: 10.1021/jp902739r

Shape of Biomolecules by Free Jet Microwave Spectroscopy: 2-Amino-1-phenylethanol and 2-Methylamino-1-phenylethanol Sonia Melandri, Stefano Ragno and Assimo Maris pp 7769–7773 DOI: 10.1021/jp902784h Supporting Info

Kinetics of α-PcCu → β-PcCu Isothermal Conversion in Air and Thermal Behavior of β-PcCu from in Situ Real-Time Laboratory Parallel-Beam X-ray Powder Diffraction Paolo Ballirano and Ruggero Caminiti pp 7774–7778 DOI: 10.1021/jp902903d Supporting Info

Kinetic Determination of Potassium Affinities by IRMPD: Elucidation of Precursor Ion Structures Mathias Schfer, Miriam K. Drayss, Dirk Blunk, Jeremiah M. Purcell, Christopher L. Hendrickson, Alan G. Marshall, Abhigya Mookherjee and P. B. Armentrout pp 7779–7783 DOI: 10.1021/jp903232y

HCO Quantum Yields in the Photolysis of HC(O)C(O)H (Glyoxal) between 290 and 420 nm Karl J. Feierabend, Jonathan E. Flad, S. S. Brown and James B. Burkholder pp 7784–7794 DOI: 10.1021/jp9033003 Supporting Info

Empty Level Structure and Dissociative Electron Attachment Cross Sections in Bromo and Chloro Dihaloalkanes Alberto Modelli and Derek Jones pp 7795–7801 DOI: 10.1021/jp903507j

Ab Initio Calculation of the Photoelectron Spectra of the Hydroxycarbene Diradicals Lucas Koziol, Vadim A. Mozhayskiy, Bastiaan J. Braams, Joel M. Bowman and Anna I. Krylov pp 7802–7809 DOI: 10.1021/jp903476w

Analytical Understanding of Multiple-Angle Incidence Resolution Spectrometry Based on a Classical Electromagnetic Theory Yuki Itoh, Akiyoshi Kasuya and Takeshi Hasegawa pp 7810–7817 DOI: 10.1021/jp903769g

Photochemistry of Adsorbed Nitrate on Aluminum Oxide Particle Surfaces Gayan Rubasinghege and Vicki H. Grassian pp 7818–7825 DOI: 10.1021/jp902252s

Simulation of Water Adsorption on Kaolinite under Atmospheric Conditions T. Croteau, A. K. Bertram and G. N. Patey pp 7826–7833 DOI: 10.1021/jp902453f

Energy Barriers for the Addition of H, H3, and 2H5 to CH2═CHX [X = H, CH3, OH] and for H-Atom Addition to RCH═O [R = H, CH3, 2H5, n-C3H7]: Implications for the Gas-Phase Chemistry of Enols John M. Simmie and Henry J. Curran pp 7834–7845 DOI: 10.1021/jp903244r Supporting Info

Free-Radical-Induced Oxidative and Reductive Degradation of Fluoroquinolone Pharmaceuticals: Kinetic Studies and Degradation Mechanism Hanoz Santoke, Weihua Song, William J. Cooper, John Greaves and George E. Miller pp 7846–7851 DOI: 10.1021/jp9029453 Supporting Info

Ab Initio Reaction Path Analysis for the Initial Hydrogen Abstraction from Organic Acids by Hydroxyl Radicals Wenjie Sun, Liming Yang, Liya Yu and Mark Saeys pp 7852–7860 DOI: 10.1021/jp8090792 Supporting Info

Accurate Thermochemistry for Transition Metal Oxide Clusters Shenggang Li, Jamie M. Hennigan and David A. Dixon, Kirk A. Peterson pp 7861–7877 DOI: 10.1021/jp810182a Supporting Info

Mn2+-, Fe2+-, Co2+-, Ni2+-, Cu2+-, and Zn2+-Binding Chalcogen−Chalcogen Bridges: A Compared MP2 and B3LYP Study Yannick Jeanvoine and Riccardo Spezia pp 7878–7887 DOI: 10.1021/jp811460f Supporting Info

Metal-Ion Binding to High-Energy N12C4 Kasha Casey, Jessica Thomas, Zamyra Lambert and Douglas L. Strout pp 7888–7891 DOI: 10.1021/jp900561z

Effects of Hydration on the Proton Transfer Mechanism in the Adenine−Thymine Base Pair J. P. Cern-Carrasco and A. Requena, C. Michaux, E. A. Perpte and D. Jacquemin pp 7892–7898 DOI: 10.1021/jp900782h Supporting Info

Reversibility from DFT-Based Reactivity Indices: Intramolecular Side Reactions in the Polymerization of Poly(vinyl chloride) Freija De Vleeschouwer, Alejandro Toro-Labb, Soledad Gutirrez-Oliva, Veronique Van Speybroeck, Michel Waroquier, Paul Geerlings and Frank De Proft pp 7899–7908 DOI: 10.1021/jp900884z

Open-Shell Ground State of Polyacenes: A Valence Bond Study Zexing Qu, Dawei Zhang, Chungen Liu and Yuansheng Jiang pp 7909–7914 DOI: 10.1021/jp9015728 Supporting Info

Theory of Hypervalency: Recoupled Pair Bonding in SFn (n = 1−6) David E. Woon and Thom H. Dunning, Jr. pp 7915–7926 DOI: 10.1021/jp901949b Supporting Info

Estimation of N−H···O═C Intramolecular Hydrogen Bond Energy in Polypeptides Milind M. Deshmukh and Shridhar R. Gadre pp 7927–7932 DOI: 10.1021/jp9031207 Supporting Info

Theoretical Study on Photophysical Properties of Ambipolar Spirobifluorene Derivatives as Efficient Blue-Light-Emitting Materials Xue-Qin Ran, Ji-Kang Feng, Ai-Min Ren, Wen-Chao Li, Lu-Yi Zou and Chia-Chung Sun pp 7933–7939 DOI: 10.1021/jp903511r

Hydrogen Bonding to Alkanes: Computational Evidence Solveig Gaarn Olesen and Steen Hammerum pp 7940–7944 DOI: 10.1021/jp9030392 Supporting Info

Origin of Stacked-Ring Aromaticity Jun-ichi Aihara pp 7945–7952 DOI: 10.1021/jp900258a

A Quantitative Scale for the Extent of Conjugation of Substituted Olefines Zoltn Mucsi, Gregory A. Chass, Bla Viskolcz and Imre G. Csizmadia pp 7953–7962 DOI: 10.1021/jp805325a Supporting Info

Using Pseudopotentials within the Interacting Quantum Atoms Approach Davide Tiana, E. Francisco, M. A. Blanco and A. Martn Pends pp 7963–7971 DOI: 10.1021/jp901753p

Quantum Theory Atoms in Molecules Charge−Charge Flux−Dipole Flux Models for the Infrared Intensities of Benzene and Hexafluorobenzene Joo Viozo da Silva, Jr., Anselmo E. Oliveira, Yoshiyuki Hase and Roy E. Bruns pp 7972–7978 DOI: 10.1021/jp903255e

Comment on “Simple KBrO3, H2SO4 Batch Oscillator” Vilmos Gspr and Richard J. Field pp 7979–7980 DOI: 10.1021/jp904275k

Investigating Tryptophan Quenching of Fluorescein Fluorescence under Protolytic Equilibrium Denisio M. Togashi, Boguslaw Szczupak, Alan G. Ryder, Amandine Calvet and Muireann O’Loughlin p 7981 DOI: 10.1021/jp904494p

Issue 28

The Journal of Physical Chemistry Letters George C. Schatz p 7983 DOI: 10.1021/jp9052105

High Resolution Photofragment Translational Spectroscopy Studies of the Ultraviolet Photolysis of Phenol-d5 Graeme A. King, Thomas A. A. Oliver, Michael G. D. Nix and Michael N. R. Ashfold pp 7984–7993 DOI: 10.1021/jp9031404

Determination of the g Tensors for the Dominant Stable Radicals in X-Irradiated β-d-Fructose Single Crystals Mihaela Adeluta Tarpan, Henk Vrielinck, Hendrik De Cooman and Freddy Callens pp 7994–8000 DOI: 10.1021/jp9017019

Temperature Dependence of the Rate Coefficients for the Reactions of Atomic Bromine with Toluene, Tetrahydrofuran, and Tetrahydropyran Binod Raj Giri and John M. Roscoe pp 8001–8010 DOI: 10.1021/jp903293y

Structural and Spectroscopic Studies of the Photophysical Properties of Benzophenone Derivatives Brandi M. Baughman, Elana Stennett, Rachel E. Lipner, Andrew C. Rudawsky and Sarah J. Schmidtke pp 8011–8019 DOI: 10.1021/jp810256x Supporting Info

Evaluation of the ONIOM Method for Interpretation of Infrared Spectra of Gas-Phase Molecules of Biological Interest Jean-Christophe Poully, Gilles Grgoire and Jean-Pierre Schermann pp 8020–8026 DOI: 10.1021/jp901696d Supporting Info

Photocatalytic Generation of Oxygen Radicals by the Water-Soluble Bacteriochlorophyll Derivative WST11, Noncovalently Bound to Serum Albumin Idan Ashur, Ruth Goldschmidt, Iddo Pinkas, Yoram Salomon, Grzegorz Szewczyk, Tadeusz Sarna and Avigdor Scherz pp 8027–8037 DOI: 10.1021/jp900580e

Optical Zeeman Spectroscopy of Ytterbium Monofluoride, YbF Tongmei Ma, Cleone Butler, John M. Brown, Colan Linton and Timothy C. Steimle pp 8038–8044 DOI: 10.1021/jp903596g Supporting Info

Photoelectron Spectroscopic and Theoretical Studies of MmC6F5 Anionic Complexes (M = Pb and Bi; m = 1−4) Zhang Sun, Shutao Sun, Hongtao Liu, Qihe Zhu and Zhen Gao, Zichao Tang pp 8045–8054 DOI: 10.1021/jp8099626

Jet-Cooled Electronic and Vibrational Spectroscopy of Crown Ethers: Benzo-15-Crown-5 Ether and 4′-Amino-Benzo-15-Crown-5 Ether V. Alvin Shubert, William H. James, III and Timothy S. Zwier pp 8055–8066 DOI: 10.1021/jp904231d Supporting Info

Water’s Role in Reshaping a Macrocycle’s Binding Pocket: Infrared and Ultraviolet Spectroscopy of Benzo-15-crown-5−(H2O)n and 4′-aminobenzo-15-crown-5−(H2O)n, n = 1, 2 V. Alvin Shubert, Christian W. Mller and Timothy S. Zwier pp 8067–8079 DOI: 10.1021/jp904233y Supporting Info

Germylene Energetics: Electron Affinities and Singlet−Triplet Gaps of GeX2 and GeXY Species (X, Y = H, CH3, SiH3, GeH3, F, Cl, Br, I) Ashwini Bundhun, Ponnadurai Ramasami and Henry F. Schaefer, III pp 8080–8090 DOI: 10.1021/jp900735w Supporting Info

Dissociative Photoionization of X(CH3)3 (X = N, P, As, Sb, Bi): Mechanism, Trends, and Accurate Energetics Balzs Hornung, Andras Bodi, Csaba I. Pongor, Zsolt Gengeliczki, Tomas Baer and Blint Sztray pp 8091–8098 DOI: 10.1021/jp900920r

The Structure of the Protonated Adenine Dimer by Infrared Multiple Photon Dissociation Spectroscopy and Electronic Structure Calculations Khadijeh Rajabi, Kelly Theel, Elizabeth A. L. Gillis, Gregory Beran and Travis D. Fridgen pp 8099–8107 DOI: 10.1021/jp9033062 Supporting Info

The B−H···H−P Dihydrogen Bonding in Ion Pair Complexes [(CF3)3BH−][HPH3−n(Me)n+] (n = 0−3) and Its Implication in H2 Elimination and Activation Reactions Shulin Gao, Wei Wu and Yirong Mo pp 8108–8117 DOI: 10.1021/jp903059w

New Analogues of the BODIPY Dye PM597: Photophysical and Lasing Properties in Liquid Solutions and in Solid Polymeric Matrices A. Costela, I. Garca-Moreno, M. Pintado-Sierra, F. Amat-Guerri, R. Sastre, M. Liras, F. Lpez Arbeloa, J. Bauelos Prieto and I. Lpez Arbeloa pp 8118–8124 DOI: 10.1021/jp902734m Supporting Info

DFT Analysis of the Reaction Paths of Formaldehyde Decomposition on Silver Alejandro Montoya and Brian S. Haynes pp 8125–8131 DOI: 10.1021/jp901134d

Chalcogen Bond: A Sister Noncovalent Bond to Halogen Bond Weizhou Wang, Baoming Ji and Yu Zhang pp 8132–8135 DOI: 10.1021/jp904128b

Comment on “Primary Atmospheric Oxidation Mechanism for Toluene” Michael E. Jenkin, David R. Glowacki, Andrew R. Rickard and Michael J. Pilling pp 8136–8138 DOI: 10.1021/jp903119k

Reply to “Comment on ‘Primary Atmospheric Oxidation Mechanism for Toluene’” Cristian O. Baltaretu, Eben I. Lichtman, Amelia B. Hadler and Matthew J. Elrod pp 8139–8140 DOI: 10.1021/jp904194b

Modeling the Complex Bromate−Iodine Reaction Priscilla B. Machado and Roberto B. Faria p 8141 DOI: 10.1021/jp905256p

Degree of Initial Hole Localization/Delocalization in Ionized Water Clusters Piotr A. Pieniazek, Eric J. Sundstrom, Stephen E. Bradforth and Anna I. Krylov p 8141 DOI: 10.1021/jp905262e Supporting Info

Issue 29

Conformation-Dependent Chemical Reaction of Formic Acid with an Oxygen Atom Leonid Khriachtchev, Alexandra Domanskaya, Kseniya Marushkevich, Markku Rsnen, Bella Grigorenko, Alexander Ermilov, Natalya Andrijchenko and Alexander Nemukhin pp 8143–8146 DOI: 10.1021/jp903775k

Degenerate Intermolecular and Intramolecular Proton-Transfer Reactions: Electronic Structure of the Transition States Tarun K. Mandal, Swapan K. Pati, Ayan Datta pp 8147–8151 DOI: 10.1021/jp9044513 Supporting Info

Acid Dissociation versus Molecular Association of Perfluoroalkyl Oxoacids: Environmental Implications Jie Cheng, Elefteria Psillakis, M. R. Hoffmann and A. J. Colussi pp 8152–8156 DOI: 10.1021/jp9051352 Supporting Info

Exploring the Time-Scales of H-Atom Detachment from Photoexcited Phenol-h6 and Phenol-d5: Statistical vs Nonstatistical Decay Azhar Iqbal, Michelle S. Y. Cheung, Michael G. D. Nix and Vasilios G. Stavros pp 8157–8163 DOI: 10.1021/jp9031223

Oscillation and Synchronization in the Combustion of Candles Hiroyuki Kitahata, Junji Taguchi, Masaharu Nagayama, Tatsunari Sakurai, Yumihiko Ikura, Atsushi Osa, Yutaka Sumino, Masanobu Tanaka, Etsuro Yokoyama and Hidetoshi Miike pp 8164–8168 DOI: 10.1021/jp901487e

Microsolvation and Protonation Effects on Geometric and Electronic Structures of Tryptophan and Tryptophan-Containing Dipeptides Akimasa Fujihara, Naoki Noguchi, Yuji Yamada, Haruki Ishikawa and Kiyokazu Fuke pp 8169–8175 DOI: 10.1021/jp902451k

Information Content in O[1s] K-edge X-ray Emission Spectroscopy of Liquid Water Michael Odelius pp 8176–8181 DOI: 10.1021/jp903096k

Probing Exciton Localization/Delocalization: Transient dc Photoconductivity Studies of Excited States of Symmetrical Porphyrin Monomers, Oligomers, and Supramolecular Assemblies Chunxing She, James E. McGarrah, Suk Joong Lee, Joshua L. Goodman, SonBinh T. Nguyen, J. A. G. Williams and Joseph T. Hupp pp 8182–8186 DOI: 10.1021/jp903125t Supporting Info

Cavity Ring-Down Laser Absorption Spectroscopy of Jet-Cooled L-Tryptophan Gal Rouill, Marco Arold, Angela Staicu, Thomas Henning and Friedrich Huisken pp 8187–8194 DOI: 10.1021/jp903253s

Observation of Proton Transfer in 2-Aminopyridine Dimer by Electron and Mass Spectroscopy Elena Samoylova, Wolfgang Radloff, Hans-Hermann Ritze and Thomas Schultz pp 8195–8201 DOI: 10.1021/jp903460b Supporting Info

Excited-State Dynamics of Hybrid Multichromophoric Systems: Toward an Excitation Wavelength Control of the Charge Separation Pathways Natalie Banerji, Guillaume Duvanel, Alejandro Perez-Velasco, Santanu Maity, Naomi Sakai, Stefan Matile and Eric Vauthey pp 8202–8212 DOI: 10.1021/jp903572r

Theoretical Study of Photophysical Properties of Bisindolylmaleimide Derivatives Kenichiro Saita, Manabu Nakazono, Kiyoshi Zaitsu, Shinkoh Nanbu and Hiroshi Sekiya pp 8213–8220 DOI: 10.1021/jp9043489 Supporting Info

On the Structure Elucidation Using Ion Mobility Spectrometry and Molecular Dynamics F. A. Fernandez-Lima, H. Wei, Y. Q. Gao and D. H. Russell pp 8221–8234 DOI: 10.1021/jp811150q Supporting Info

Obtaining Low-Frequency Spectra of Acetone Dissolved in Cyclohexane by Terahertz Time-Domain Spectroscopy Partha Dutta and Keisuke Tominaga pp 8235–8242 DOI: 10.1021/jp900488c

Precipitation Pattern Formation in the Copper(II) Oxalate System with Gravity Flow and Axial Symmetry A. Baker, . Tth, D. Horvth, J. Walkush, A. S. Ali, W. Morgan, . Kukovecz, J. J. Pantaleone and J. Maselko pp 8243–8248 DOI: 10.1021/jp9007703

Oxidation of Tryptamine and 5-Hydroxytryptamine: A Pulse Radiolysis and Quantum Chemical Study P. Gaikwad, K. I. Priyadarsini, S. Naumov and B. S. M. Rao pp 8249–8257 DOI: 10.1021/jp901315q Supporting Info

A Thermodynamic and Kinetic Characterization of the Solvent Dependence of the Saddle−Crown Equilibrium of Cyclotriveratrylene Oxime David C. French, Marlon R. Lutz, Jr., Chichi Lu, Matthias Zeller and Daniel P. Becker pp 8258–8267 DOI: 10.1021/jp901796z

Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose Sandra Luber and Markus Reiher pp 8268–8277 DOI: 10.1021/jp902828r

New Chemical Source of the HCO Radical Following Photoexcitation of Glyoxal, (HCO)2 Robert J. Salter, Mark A. Blitz, Dwayne E. Heard, Michael J. Pilling and Paul W. Seakins pp 8278–8285 DOI: 10.1021/jp9030249

Photoinduced Hydrogen-Atom Eliminations of 6-Hydroxyquinoline and 7-Hydroxyquinoline Studied by Low-Temperature Matrix-Isolation Infrared Spectroscopy and Density-Functional-Theory Calculations Masahiko Sekine, Yuko Nagai, Hiroshi Sekiya and Munetaka Nakata pp 8286–8298 DOI: 10.1021/jp903146v

Theoretical Study of Reactions in the Multiple Well H2/S2 System Chenlai (Ryan) Zhou, Karina Sendt and Brian S. Haynes pp 8299–8306 DOI: 10.1021/jp903185k Supporting Info

Decomposition and Vibrational Relaxation in CH3I and Self-Reaction of CH3 Radicals Xueliang Yang, C. Franklin Goldsmith and Robert S. Tranter pp 8307–8317 DOI: 10.1021/jp903336u Supporting Info

The Dissociation of Diacetyl: A Shock Tube and Theoretical Study Xueliang Yang, Ahren W. Jasper, John H. Kiefer and Robert S. Tranter pp 8318–8326 DOI: 10.1021/jp903716f Supporting Info

Kinetics of the Hydrogen Abstraction C2H3• + Alkane → C2H4 + Alkyl Radical Reaction Class Marta Muszyska, Artur Ratkiewicz, Lam K. Huynh and Thanh N. Truong pp 8327–8336 DOI: 10.1021/jp903762x

Microwave Spectrum, Structure, Barrier to Internal Rotation, and Dipole Moment of the Aziridine−Borane Complex (C2H5N−BH3) Alexey Konovalov, Harald Møllendal and Jean-Claude Guillemin pp 8337–8342 DOI: 10.1021/jp904492u Supporting Info

Ultraviolet Photodepletion Spectroscopy of Dibenzo-18-Crown-6-Ether Complexes with Alkali Metal Cations Chang Min Choi, Hwan Jin Kim, Jun Ho Lee, Won Jik Shin, Tae Oh Yoon and Nam Joon Kim, Jiyoung Heo pp 8343–8350 DOI: 10.1021/jp903832w Supporting Info

The Isomerization Barrier in Cyanocyclobutadienes: An ab Initio Multireference Average Quadratic Coupled Cluster Study Mirjana Eckert-Maksi, Hans Lischka, Zvonimir B. Maksi and Mario Vazdar pp 8351–8358 DOI: 10.1021/jp9015273 Supporting Info

Characterizing Complexes with F−Li+−F Lithium Bonds: Structures, Binding Energies, and Spin−Spin Coupling Constants Janet E. Del Bene, Ibon Alkorta and Jos Elguero pp 8359–8365 DOI: 10.1021/jp9020917 Supporting Info

Electron Densities of Three B12 Vitamins Stefan Mebs, Julian Henn, Birger Dittrich, Carsten Paulmann and Peter Luger pp 8366–8378 DOI: 10.1021/jp902433x Supporting Info

Structural Interpretation of J Coupling Constants in Guanosine and Deoxyguanosine: Modeling the Effects of Sugar Pucker, Backbone Conformation, and Base Pairing Zuzana Vokov, F. Matthias Bickelhaupt, JiYí poner and Vladimr Sychrovsk pp 8379–8386 DOI: 10.1021/jp902473v Supporting Info

Carbon···Carbon Weak Interactions Ibon Alkorta, Fernando Blanco, Jos Elguero, Jos A. Dobado, Santiago Melchor Ferrer and Isaac Vidal pp 8387–8393 DOI: 10.1021/jp903016e

Peculiarities of Multiple Cr−Cr Bonding. Insights from the Analysis of Domain-Averaged Fermi Holes R. Ponec, Ferran Feixas pp 8394–8400 DOI: 10.1021/jp903144q

Conformational and Vibrational Analysis of Methyl Methanesulfonate, CH3SO2OCH3 Mara E. Tuttolomondo, Amparo Navarro, Toms Pea, Eduardo L. Varetti, Stewart F. Parker and Ada Ben Altabef pp 8401–8408 DOI: 10.1021/jp902993p Supporting Info

Theoretical Study of Photochromic Compounds. 1. Bond Length Alternation and Absorption Spectra for the Open and Closed Forms of 29 Diarylethene Derivatives Pansy D. Patel and Artm E. Masunov pp 8409–8414 DOI: 10.1021/jp900485p

Heterogeneous CO2 Evolution from Oxidation of Aromatic Carbon-Based Materials Juan F. Orrego, Felipe Zapata, Thanh N. Truong and Fanor Mondragn pp 8415–8420 DOI: 10.1021/jp903362g Supporting Info

Revision of the Gas-Phase Acidity Scale below 300 kcal mol−1 Ivo Leito, Elin Raamat, Agnes Ktt, Jaan Saame, Karin Kipper, Ilmar A. Koppel, Ivar Koppel, Min Zhang, Masaaki Mishima, Lev M. Yagupolskii, Romute Yu. Garlyauskayte and Andrey A. Filatov pp 8421–8424 DOI: 10.1021/jp903780k Supporting Info

Theoretical Study of 1Σ+ States of Alkali Hydride XH Molecule (X = Na, K and Rb) in Adiabatic and Nonadiabatic Representations Neji Khelifi pp 8425–8433 DOI: 10.1021/jp9040138

Benchmark Thermochemistry of the CnH2n+2 Alkane Isomers (n = 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria Amir Karton, David Gruzman and Jan M. L. Martin pp 8434–8447 DOI: 10.1021/jp904369h Supporting Info

Fluctuations at the Base Pair Level Effecting Charge Transfer in DNA Sairam S. Mallajosyula, Ashutosh Gupta and Swapan K. Pati p 8448 DOI: 10.1021/jp905403h

Issue 30

Infrared Spectroscopy of Perdeuterated Protonated Water Clusters in the Vicinity of the Clathrate Cage Gary E. Douberly, Allen M. Ricks and Michael A. Duncan pp 8449–8453 DOI: 10.1021/jp9052709 Supporting Info

Vibrational and Photoionization Spectroscopy of Neutral Valine Clusters Yongjun Hu and Elliot R. Bernstein pp 8454–8461 DOI: 10.1021/jp901208f Supporting Info

Photodissociation of 3-Bromo-1,1,1-trifluoro-2-propanol at 193 nm: Laser-Induced Fluorescence Detection of OH(ν′′ = 0, J′′) Yogesh N. Indulkar, Hari P. Upadhyaya, Awadhesh Kumar, Suresh B. Waghmode and Prakash D. Naik pp 8462–8470 DOI: 10.1021/jp9015195

Spin-Flip Reaction of Re + CH4—A Relativistic Density Functional Theory Investigation Jia Li, Xian-Yang Chen, Yi-Xiang Qiu and Shu-Guang Wang pp 8471–8477 DOI: 10.1021/jp9030738

Photosynthetic Antenna−Reaction Center Mimicry: Sequential Energy- and Electron Transfer in a Self-assembled Supramolecular Triad Composed of Boron Dipyrrin, Zinc Porphyrin and Fullerene Eranda Maligaspe, Nikolai V. Tkachenko, Navaneetha K. Subbaiyan, Raghu Chitta, Melvin E. Zandler, Helge Lemmetyinen and Francis D’Souza pp 8478–8489 DOI: 10.1021/jp9032194

Excited-State Diproton Transfer in [2,2′-Bipyridyl]-3,3′-diol: the Mechanism Is Sequential, Not Concerted Felix Plasser, Mario Barbatti, Adlia J. A. Aquino and Hans Lischka pp 8490–8499 DOI: 10.1021/jp9032172 Supporting Info

Theoretical Study on the Reactions of the Cyclic Trinitrogen Radical toward Oxygen and Water Lin Jin, Xue-fang Yu, Jing-lin Pang, Shao-wen Zhang and Yi-hong Ding pp 8500–8505 DOI: 10.1021/jp810741v Supporting Info

Nonequilibrium Processes in Supersonic Jets of N2, H2, and N2 + H2 Mixtures: (I) Zone of Silence A. Ramos, G. Tejeda, J. M. Fernndez and S. Montero pp 8506–8512 DOI: 10.1021/jp901700c Supporting Info

Solvent-Dependent Cage Dynamics of Small Nonpolar Radicals: Lessons from the Photodissociation and Geminate Recombination of Alkylcobalamins Andrew B. Stickrath, Elizabeth C. Carroll, Xiaochuan Dai, D. Ahmasi Harris, Aaron Rury, Broc Smith, Kuo-Chun Tang, Jonathan Wert and Roseanne J. Sension pp 8513–8522 DOI: 10.1021/jp9017986 Supporting Info

Trifluoromethyl Fluoroformyl Trioxicarbonate, CF3OC(O)OOOC(O)F: The First Nonsymmetric Acyl Trioxide Martn D. Manetti, Maximiliano A. Burgos Paci and Gustavo A. Argello pp 8523–8528 DOI: 10.1021/jp9022772

Minimum Enhancement of Surface-Enhanced Raman Scattering for Single-Molecule Detections Geun Hoi Gu and Jung Sang Suh pp 8529–8532 DOI: 10.1021/jp902714t

Spectroscopic Investigation of the Electronic 1A′′−1A′ Transition of HSiNC Corey J. Evans and Matthew R. Dover pp 8533–8539 DOI: 10.1021/jp902966y Supporting Info

Thermal Decomposition of Furan Generates Propargyl Radicals AnGayle Vasiliou, Mark R. Nimlos, John W. Daily and G. Barney Ellison pp 8540–8547 DOI: 10.1021/jp903401h

Mechanisms of Low-Power Noncoherent Photon Upconversion in Metalloporphyrin−Organic Blue Emitter Systems in Solution Sunish K. Sugunan, Umakanta Tripathy, Sophie M. K. Brunet, Matthew F. Paige and Ronald P. Steer pp 8548–8556 DOI: 10.1021/jp9034776 Supporting Info

Adiabatic Pathways in the Conformational and Geometrical Photoisomerizations of the 1,2-Distyrylbenzene Isomers G. Bartocci, S. Ciorba, U. Mazzucato and A. Spalletti pp 8557–8568 DOI: 10.1021/jp903851x

Infrared Spectra of Oxygen-Rich Yttrium and Lanthanum Dioxygen/Ozonide Complexes in Solid Argon Yu Gong, Chuanfan Ding and Mingfei Zhou pp 8569–8576 DOI: 10.1021/jp905428s

The Effects of Water on β-d-Xylose Condensation Reactions Haitao Dong, Mark R. Nimlos, Michael E. Himmel, David K. Johnson and Xianghong Qian pp 8577–8585 DOI: 10.1021/jp9025442

Molecular Dynamics Simulations of Water Transport through Butanol Films A. Gilde, N. Siladke and C. P. Lawrence pp 8586–8590 DOI: 10.1021/jp9026699

Photooxidation of Halides by Chlorophyll at the Air−Salt Water Interface Dorea I. Reeser, Christian George and D. J. Donaldson pp 8591–8595 DOI: 10.1021/jp903657j

Hydroxyl Radical Initiated Oxidation of s-Triazine: Hydrogen Abstraction Is Faster than Hydroxyl Addition Gabriel da Silva, Joseph W. Bozzelli and Rubik Asatryan pp 8596–8606 DOI: 10.1021/jp904156r Supporting Info

Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets Sammer M. Tekarli, Michael L. Drummond, T. Gavin Williams, Thomas R. Cundari and Angela K. Wilson pp 8607–8614 DOI: 10.1021/jp811503v Supporting Info

ONIOM Calculation on Azurin: Effect of Metal Ion Substitutions V. Rajapandian, V. Hakkim and V. Subramanian pp 8615–8625 DOI: 10.1021/jp900451f Supporting Info

Water−Chloride and Water−Bromide Hydrogen-Bonded Networks: Influence of the Nature of the Halide Ions on the Stability of the Supramolecular Assemblies Biswajit Dey, Somnath Ray Choudhury, Patrick Gamez, Attilio Vittorio Vargiu, Arturo Robertazzi, Chih-Yuan Chen, Hon Man Lee, Atish Dipankar Jana and Subrata Mukhopadhyay pp 8626–8634 DOI: 10.1021/jp9005422 Supporting Info

Intramolecular Charge Transfer in 5-Methoxy-2-(2-pyridyl)thiazole-Derived Fluorescent Molecules with Different Acceptor or Donor Substituents Wei Sun, Can Zhou, Chun-Hu Xu, Yi-Qun Zhang, Zhan-Xian Li, Chen-Jie Fang, Ling-Dong Sun and Chun-Hua Yan pp 8635–8646 DOI: 10.1021/jp9007224 Supporting Info

QTAIM Analysis of Ligand Properties and Mechanisms of Tuning of 6-Membered Ring N-Heterocyclic Carbenes in Transition Metal Complexes through Ring-Substituent Variation Lucius E. Johnson and Donald B. DuPr pp 8647–8653 DOI: 10.1021/jp901533g Supporting Info

Observation of Carbon Nanotube and Clay Micellelike Microstructures with Dual Dispersion Property Yi-Fen Lan and Jiang-Jen Lin pp 8654–8659 DOI: 10.1021/jp9026805 Supporting Info

Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential Carlos Crdenas, Nataly Rabi, Paul W. Ayers, Christophe Morell, Paula Jaramillo and Patricio Fuentealba pp 8660–8667 DOI: 10.1021/jp902792n

Magnetically Induced Current Densities in Aromatic, Antiaromatic, Homoaromatic, and Nonaromatic Hydrocarbons Heike Fliegl, Dage Sundholm, Stefan Taubert, Jonas Juslius, Wim Klopper pp 8668–8676 DOI: 10.1021/jp9029776 Supporting Info

Characterization of the Weak SS Bonds in the OSSSO and O2SSSO2 Molecules D. B. Chesnut, L. J. Bartolotti and R. D. Harcourt pp 8677–8682 DOI: 10.1021/jp903098f

Thermochemical Properties and Contribution Groups for Ketene Dimers and Related Structures from Theoretical Calculations Giovanni Morales and Ramiro Martnez pp 8683–8703 DOI: 10.1021/jp9030915 Supporting Info

Cyclopolymerization Reactions of Diallyl Monomers: Exploring Electronic and Steric Effects Using DFT Reactivity Indices lke Uur, Freija De Vleeschouwer, Nurcan Tzn, Viktorya Aviyente, Paul Geerlings, Shubin Liu, Paul W. Ayers and Frank De Proft pp 8704–8711 DOI: 10.1021/jp903371b

Potential Energy Surfaces for Vibrational Structure Calculations from a Multiresolution Adaptive Density-Guided Approach: Implementation and Test Calculations Manuel Sparta, Ida-Marie Høyvik, Daniele Toffoli and Ove Christiansen pp 8712–8723 DOI: 10.1021/jp9035315 Supporting Info

Isomerization Barriers and Strain Energies of Selected Dihydropyridines and Pyrans with Trans Double Bonds Steven R. Davis, Jeffrey D. Veals, Debra J. Scardino and Zhendong Zhao pp 8724–8730 DOI: 10.1021/jp904024c Supporting Info

Series of Metal−Nonmetal−Metal Sandwich Compounds: Out-of-Plane σ-Aromaticity and Electric Properties Mi-Mi Chen, Fang Ma, Zhi-Ru Li, Zong-Jun Li, Qin Wang and Chia-Chung Sun pp 8731–8736 DOI: 10.1021/jp9038754 Supporting Info

Are the Ground States of the Later Actinocenes Multiconfigurational? All-Electron Spin−Orbit Coupled CASPT2 Calculations on An(η8-C8H8)2 (An = Th, U, Pu, Cm) Andrew Kerridge and Nikolas Kaltsoyannis pp 8737–8745 DOI: 10.1021/jp903912q Supporting Info

A New Proposal for the Ground State of the FeO− Cluster in the Gas Phase and for the Assignment of Its Photoelectron Spectra Marc F. A. Hendrickx and Koteswara R. Anam pp 8746–8753 DOI: 10.1021/jp903890m

Combined Experimental and Quantum Chemical Investigation of Chiroptical Properties of Nicotinamide Derivatives with and without Intramolecular Cation−π Interactions Akinori Shimizu, Tadashi Mori, Yoshihisa Inoue and Shinji Yamada pp 8754–8764 DOI: 10.1021/jp904243w Supporting Info

Synthesis, Characterization, and Study of Photoinduced Optical Anisotropy in Polyimides Containing Side Azobenzene Units Ewa Schab-Balcerzak, Mariola Siwy, Michal Kawalec, Anna Sobolewska, Agata Chamera and Andrzej Miniewicz pp 8765–8780 DOI: 10.1021/jp904250r

Hydrogen Bonding and Stacking π−π Interactions in Solid 6-Thioguanine and 6-Mercaptopurine (Antileukemia and Antineoplastic Drugs) Studied by NMR-NQR Double Resonance Spectroscopy and Density Functional Theory J. N. Latosiska, J. Seliger and V. agar , D. V. Burchardt pp 8781–8790 DOI: 10.1021/jp904331z

Density Functional Theory Study on the Reaction Mechanisms of Bis(cyclopentadienyl)magnesium with Hydrogenated and Hydroxylated Si(100)-(2×1) Surfaces Hong-Liang Lu, Shi-Jin Ding and David Wei Zhang pp 8791–8794 DOI: 10.1021/jp904048d

A First Principle Analysis of the Structure of Oligoanilines Doped with Alkylsulfonic Acids Jordi Casanovas, Manel Canales, Carlos A. Ferreira and Carlos Alemn pp 8795–8800 DOI: 10.1021/jp904618a Supporting Info

Optoelectronic Properties of Natural Cyanin Dyes A. Calzolari, D. Varsano, A. Ruini, A. Catellani, R. Tel-Vered, H. B. Yildiz, O. Ovits and I. Willner pp 8801–8810 DOI: 10.1021/jp904966d Supporting Info

Computational Studies on Metathetical and Redox Processes of HOCl in the Gas Phase. 1. Reactions with H, O, HO, and HO2 Z. F. Xu and M. C. Lin pp 8811–8817 DOI: 10.1021/jp905136h

Comment on “New Insight into Photochemistry of Ferrioxalate” Jie Chen, Alexander S. Dvornikov and Peter M. Rentzepis pp 8818–8819 DOI: 10.1021/jp809535q

Reply to “Comment on ‘New insight into Photochemistry of Ferrioxalate’” Ivan P. Pozdnyakov, Oksana V. Kel, Victor F. Plyusnin, Vjacheslav P. Grivin and Nikolai M. Bazhin pp 8820–8822 DOI: 10.1021/jp810301g

Issue 31

Interactions of Cl− and OH Radical in Aqueous Solution Marat Valiev, Raffaella D’Auria, Douglas J. Tobias and Bruce C. Garrett pp 8823–8825 DOI: 10.1021/jp903625k

Enrichment Factors of Perfluoroalkyl Oxoanions at the Air/Water Interface Elefteria Psillakis, Jie Cheng, M. R. Hoffmann and A. J. Colussi pp 8826–8829 DOI: 10.1021/jp902795m Supporting Info

Alternate Cu2 and Er2 Spin Carriers in a Carboxylate-Bridged Chain: EPR Study Rafael Calvo, Raul E. Rapp, Rosana P. Sartoris, Ricardo C. Santana and Mireille Perec pp 8830–8833 DOI: 10.1021/jp905310t

Two-Body Dissociative Charge Exchange Dynamics of sym-Triazine John D. Savee, Jennifer E. Mann and Robert E. Continetti pp 8834–8838 DOI: 10.1021/jp901462d

Search for Lowest-Energy Nonclassical Fullerenes III: C22 Chad Killblane, Yi Gao, Nan Shao and Xiao Cheng Zeng pp 8839–8844 DOI: 10.1021/jp9016745

State-to-State Vibrational Energy Transfer in OH A2Σ+ with N2 Timothy D. Sechler, Logan P. Dempsey and Marsha I. Lester pp 8845–8851 DOI: 10.1021/jp904978w

Anomalously Selective Quenching of S2 Fluorescence from Upper Excited State of Zinc 5-(1′-Pyrenyl)-10,15,20-triphenylporphyrin Derivatives through Intramolecular Charge Transfer State Kazutaka Hirakawa, Keiko Saito and Hiroshi Segawa pp 8852–8856 DOI: 10.1021/jp903743w Supporting Info

Vibrational Modes of the Vinyl and Deuterated Vinyl Radicals Matthew Nikow, Michael J. Wilhelm and Hai-Lung Dai pp 8857–8870 DOI: 10.1021/jp809735e

Computed Rate Coefficients and Product Yields for c-C5H5 + CH3 → Products Sandeep Sharma and William H. Green pp 8871–8882 DOI: 10.1021/jp900679t Supporting Info

Coordination of (Glycyl)nglycine (n = 1−3) to Co+ and Co2+ Erika Constantino, Albert Rimola, Mariona Sodupe and Luis Rodrguez-Santiago pp 8883–8892 DOI: 10.1021/jp901179t Supporting Info

Influence of Surface Active Solute on Ultrasonic Waveform Distortion in Liquid Containing Air Bubbles Toru Tuziuti, Kyuichi Yasui, Judy Lee, Teruyuki Kozuka, Atsuya Towata and Yasuo Iida pp 8893–8900 DOI: 10.1021/jp901898p

Reduction of Oxyiron(V) by Sulfite and Thiosulfate in Aqueous Solution Virender K. Sharma and Diane Cabelli pp 8901–8906 DOI: 10.1021/jp901994x

Orientational Dynamics of Transient Molecules Measured by Nonequilibrium Two-Dimensional Infrared Spectroscopy Carlos R. Baiz, Robert McCanne, Matthew J. Nee and Kevin J. Kubarych pp 8907–8916 DOI: 10.1021/jp9027595 Supporting Info

Spin and Orbital Ground State of Co in Cobalt Phthalocyanine T. Kroll, V. Yu. Aristov, O. V. Molodtsova, Yu. A. Ossipyan, D. V. Vyalikh, B. Bchner and M. Knupfer pp 8917–8922 DOI: 10.1021/jp903001v

Ethanol Oxidation: Kinetics of the α-Hydroxyethyl Radical + O2 Reaction Gabriel da Silva, Joseph W. Bozzelli, Long Liang and John T. Farrell pp 8923–8933 DOI: 10.1021/jp903210a Supporting Info

Infrared Spectra and Density Functional Calculations for SMO2 Molecules (M = Cr, Mo, W) Xuefeng Wang and Lester Andrews pp 8934–8941 DOI: 10.1021/jp9033408

Structural Evolution of the [(CO2)n(H2O)]− Cluster Anions: Quantifying the Effect of Hydration on the Excess Charge Accommodation Motif Azusa Muraoka, Yoshiya Inokuchi, Nathan I. Hammer, Joong-Won Shin, Mark A. Johnson and Takashi Nagata pp 8942–8948 DOI: 10.1021/jp903578e Supporting Info

Pathways for H2O Bend Vibrational Relaxation in Liquid Water Rossend Rey, Francesca Ingrosso, Thomas Elsaesser, James T. Hynes pp 8949–8962 DOI: 10.1021/jp9036342

Mechanism and Kinetic Isotope Effect of the Reaction of C2(X1Σg+) Radicals with H2 and D2 Masakazu Nakajima, Akira Matsugi and Akira Miyoshi pp 8963–8970 DOI: 10.1021/jp904165s Supporting Info

Indene Formation from Alkylated Aromatics: Kinetics and Products of the Fulvenallene + Acetylene Reaction Gabriel da Silva and Joseph W. Bozzelli pp 8971–8978 DOI: 10.1021/jp904261e Supporting Info

Influence of Water in the UV-Induced Chemistry of Methanol in the Solid Phase L. Krim, J. Lasne, C. Laffon and Ph. Parent pp 8979–8984 DOI: 10.1021/jp904534a

Two Reactivity Modes in the Heterogeneous Cyclohexene Ozonolysis under Tropospherically Relevant Ozone-Rich and Ozone-Limited Conditions Grace Y. Stokes, Ehow H. Chen, Stephanie R. Walter and Franz M. Geiger pp 8985–8993 DOI: 10.1021/jp904104s

Brønsted Sites on Acid-Treated Montmorillonite: A Theoretical Study with Probe Molecules Claudia Briones-Jurado and Esther Agacino-Valds pp 8994–9001 DOI: 10.1021/jp900236r

Structural, Electronic, and Vibrational Properties of C60−nNn (n = 1−12) Hitesh Sharma, Isha Garg, Keya Dharamvir and V. K. Jindal pp 9002–9013 DOI: 10.1021/jp901969z

Bond Breaking and Bond Making in Tetraoxygen: Analysis of the O2(X3Σg−) + O2(X3Σg−) O4 Reaction Using the Electron Pair Localization Function Anthony Scemama, Michel Caffarel and Alejandro Ramrez-Sols pp 9014–9021 DOI: 10.1021/jp902028g

Binding Entropy and Its Application to Solids Vladimir G. Tsirelson and gnes Nagy pp 9022–9029 DOI: 10.1021/jp904836j

Oxidation of Copper(I) Hexaaza Macrocyclic Dinuclear Complexes Albert Poater pp 9030–9040 DOI: 10.1021/jp9040716 Supporting Info

First-Principles Thermochemistry for Silicon Species in the Decomposition of Tetraethoxysilane Weerapong Phadungsukanan, Shraddha Shekar, Raphael Shirley, Markus Sander, Richard H. West and Markus Kraft pp 9041–9049 DOI: 10.1021/jp905494s Supporting Info

Additions/Corrections to Enrichment Factors of Perfluoroalkyl Oxoanions at the Air/Water Interface Elefteria Psillakis, Jie Cheng, M. R. Hoffmann and A. J. Colussi p 9050 DOI: 10.1021/jp9058559 Supporting Info

Theoretical Modeling of the Doping Process in Polypyrrole by Calculating UV/Vis Absorption Spectra of Neutral and Charged Oligomers Serife Okur and Ulrike Salzner p 9050 DOI: 10.1021/jp905367f

Issue 32

Chaotic Synchronization under Unidirectional Coupling: Numerics and Experiments J. M. Cruz, M. Rivera and P. Parmananda pp 9051–9056 DOI: 10.1021/jp903365f

Photodissociation of 2-Iodoethanol within the A Band V. Alvin Shubert, Maria Rednic and Stephen T. Pratt pp 9057–9064 DOI: 10.1021/jp903301g

External Force Affected Escape of Brownian Particles from a Potential Well A. I. Shushin pp 9065–9074 DOI: 10.1021/jp9036759

Conformational Changes in a Flexible, Encapsulated Dicarboxylate: Evidence from Density Functional Theory Simulations Ali Kachmar, Marc Bnard, Marie-Madeleine Rohmer, Mauro Boero and Carlo Massobrio pp 9075–9079 DOI: 10.1021/jp904556y Supporting Info

Experimental Detection and Theoretical Characterization of Germanium-Doped Lithium Clusters LinGe (n = 1−7) Vu Thi Ngan, Jorg De Haeck, Hai Thuy Le, G. Gopakumar, Peter Lievens and Minh Tho Nguyen pp 9080–9091 DOI: 10.1021/jp9056913 Supporting Info

Quantum Chemical Study of Trimolecular Reaction Mechanism between Nitric Oxide and Oxygen in the Gas Phase Oleg B. Gadzhiev, Stanislav K. Ignatov, Alexei G. Razuvaev and Artm E. Masunov pp 9092–9101 DOI: 10.1021/jp900484s Supporting Info

Reaction Routes Leading to CO2 and CO in the Briggs−Rauscher Oscillator: Analogies between the Oscillatory BR and BZ Reactions Norbert Muntean, Gabriella Szab, Maria Wittmann, Thuy Lawson, Jnos Flp, Zoltn Noszticzius and Lavinia Onel pp 9102–9108 DOI: 10.1021/jp905239w

Steric Effects and Solvent Effects on SN2 Reactions Yongho Kim, Christopher J. Cramer and Donald G. Truhlar pp 9109–9114 DOI: 10.1021/jp905429p

Hydrolysis Mechanisms for the Organopalladium Complex [Pd(CNN)P(OMe)3]BF4 in Sulfuric Acid Begoa Garca, Francisco J. Hoyuelos, Saturnino Ibeas, Mara S. Muoz, Indalecio Peacoba and Jos M. Leal pp 9115–9123 DOI: 10.1021/jp903666p

Calculation of Overtone O−H Stretching Bands and Intensities of the Water Trimer Teemu Salmi, Henrik G. Kjaergaard and Lauri Halonen pp 9124–9132 DOI: 10.1021/jp903088a Supporting Info

High-Pressure Far- and Mid-Infrared Study of 1,3,5-Triamino-2,4,6-trinitrobenzene Michael Pravica, Brian Yulga, Sergey Tkachev and Zhenxian Liu pp 9133–9137 DOI: 10.1021/jp903584x

Thermodynamic Role of Glutathione Oxidation by Peroxide and Peroxybicarbonate in the Prevention of Alzheimer’s Disease and Cancer Natalie J. Galant, Hui Wang, DongJin R. Lee, Zoltan Mucsi, David H. Setiadi, Bela Viskolcz and Imre G. Csizmadia pp 9138–9149 DOI: 10.1021/jp809116n Supporting Info

Accurate Calculation of Zero-Field Splittings of (Bio)inorganic Complexes: Application to an {FeNO}7 (S = 3/2) Compound Fredy Aquino and Jorge H. Rodriguez pp 9150–9156 DOI: 10.1021/jp8107667

Stability and Conformation of Polycopper−Thiolate Clusters Studied by Density Functional Approach Priit Ahte, Peep Palumaa and Toomas Tamm pp 9157–9164 DOI: 10.1021/jp8114644

Path Integral Studies of the Rotations of Methane and Its Heavier Isotopomers in 4He Nanoclusters N. D. Markovskiy and C. H. Mak pp 9165–9173 DOI: 10.1021/jp900718d

Solvent-Dependent Structural and Electronic Behaviors of a Push−Pull Molecule: {4-[4,5-Bis(methylsulfanyl)-1,3-dithiol-2-ylidene]cyclohexa-2,5-dien-1-ylidene}malononitrile Takaaki Hiramatsu, Hiroyuki Yoshida and Naoki Sato pp 9174–9179 DOI: 10.1021/jp9009349

An Alternative Mechanism to Explain the Ruthenium(II)-Catalyzed [2 + 2 + 2] Cycloaddition of 1,6-Diynes and Tricarbonyl Compounds M. Merced Montero-Campillo, Jess Rodrguez-Otero and Enrique M. Cabaleiro-Lago pp 9180–9184 DOI: 10.1021/jp900962d Supporting Info

Measurements of the Rotational Spectra of Phenol and 2-Pyrone and Computational Studies of the H-Bonded Phenol−Pyrone Dimer Chakree Tanjaroon and Stephen G. Kukolich pp 9185–9192 DOI: 10.1021/jp902555q

Ab Initio Modeling of Proton Transfer in Phosphoric Acid Clusters Linas Vilciauskas, Stephen J. Paddison and Klaus-Dieter Kreuer pp 9193–9201 DOI: 10.1021/jp903005r

Density Functional Studies of Iron-Porphyrin Cation with Small Ligands X (X: O, CO, NO, O2, N2, H2O, N2O, CO2) Ayjamal Abdurahman and Thomas Renger pp 9202–9206 DOI: 10.1021/jp9032657

An Accurate Calculation of Electronic Contribution to Static Permittivity Tensor for Organic Molecular Crystals on the Basis of the Charge Response Kernel Theory Jun’ya Tsutsumi, Hiroyuki Yoshida, Richard Murdey, Shigeki Kato and Naoki Sato pp 9207–9212 DOI: 10.1021/jp903420w

Potential Energy Surface for Ground-State H2S via Scaling of the External Correlation, Comparison with Extrapolation to Complete Basis Set Limit, and Use in Reaction Dynamics Y. Z. Song, P. J. S. B. Caridade and A. J. C. Varandas pp 9213–9219 DOI: 10.1021/jp903790h Supporting Info

Molecular Structure, Infrared Spectra, and Photochemistry of Isoniazid under Cryogenic Conditions Ana Borba, Andrea Gmez-Zavaglia and Rui Fausto pp 9220–9230 DOI: 10.1021/jp9037914 Supporting Info

Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The d6-Metals Tait Takatani, John S. Sears and C. David Sherrill pp 9231–9236 DOI: 10.1021/jp903865t Supporting Info

Structure, Stability, Thermodynamic Properties, and IR Spectra of the Protonated Water Decamer H+(H2O)10 S. Karthikeyan and Kwang S. Kim pp 9237–9242 DOI: 10.1021/jp9042182

Theoretical Mechanism Study of UF6 Hydrolysis in the Gas Phase (II) Shao-Wen Hu, Xiang-Yun Wang, Tai-Wei Chu and Xin-Qi Liu pp 9243–9248 DOI: 10.1021/jp904655w

Differential Polarization of Spin and Charge Density in Substituted Phenoxy Radicals Richard J. Fehir, Jr. and James K. McCusker pp 9249–9260 DOI: 10.1021/jp905314h

Issue 33

Multiple Quantum Coherence Spectroscopy Nathan A. Mathew, Lena A. Yurs, Stephen B. Block, Andrei V. Pakoulev, Kathryn M. Kornau and John C. Wright pp 9261–9265 DOI: 10.1021/jp903337s

Nonlinear Photochemistry Squared: Quartic Light Power Dependence Realized in Photon Upconversion Tanya N. Singh-Rachford and Felix N. Castellano pp 9266–9269 DOI: 10.1021/jp906782g

Studies of Two-Photon Property of Intensely Luminescent Alkynyl−Phosphine Gold(I)−Copper(I) Complexes Yi-Chih Lin, Pi-Tai Chou, Igor O. Koshevoy and Tapani A. Pakkanen pp 9270–9276 DOI: 10.1021/jp9040452 Supporting Info

Tagging of Protonated Ala-Tyr and Tyr-Ala by Crown Ether Prevents Direct Hydrogen Loss and Proton Mobility after Photoexcitation: Importance for Gas-Phase Absorption Spectra, Dissociation Lifetimes, and Channels Jean Ann Wyer, Anneli Ehlerding, Henning Zettergren, Maj-Britt S. Kirketerp and Steen Brøndsted Nielsen pp 9277–9285 DOI: 10.1021/jp904053d

Nonlinear Absorption Properties and Excited State Dynamics of Ferrocene Stefano Scuppa, Laura Orian, Danilo Dini, Saverio Santi and Moreno Meneghetti pp 9286–9294 DOI: 10.1021/jp9047192

Electron Paramagnetic Resonance Line Shifts and Line Shape Changes Due to Spin Exchange of Nitroxide Free Radicals in Liquids. 7. Singly Charged Surfactant Nitroxide Barney L. Bales, Francis L. Harris, Mirna Peric and Miroslav Peric pp 9295–9303 DOI: 10.1021/jp905335r

Intramolecular Charge Transfer with 4-Fluorofluorazene and the Flexible 4-Fluoro-N-phenylpyrrole Sergey I. Druzhinin, Sergey A. Kovalenko, Tamara A. Senyushkina, Attila Demeter, Regis Januskevicius, Peter Mayer, Dietmar Stalke, Reinhard Machinek and Klaas A. Zachariasse pp 9304–9320 DOI: 10.1021/jp903613c Supporting Info

Dual Fluorescent Photochromic Colorants Bearing Pyrano[3,2-c]chromen-5-one Moiety Chao-Chen Lin, Cheng-Chih Hsieh, Ya-Chien Yu, Chin-Hung Lai, Chin-Neng Huang, Pei-Yu Kuo, Chi-Hui Lin, Ding-Yah Yang and Pi-Tai Chou pp 9321–9328 DOI: 10.1021/jp904076s

Crystallizations, Solid-State Phase Transformations and Dissolution Behavior Explained by Dispersive Kinetic Models Based on a Maxwell−Boltzmann Distribution of Activation Energies: Theory, Applications, and Practical Limitations Peter J. Skrdla pp 9329–9336 DOI: 10.1021/jp904505w

Fundamental Optical Properties of Linear and Cyclic Alkanes: VUV Absorbance and Index of Refraction Elizabeth A. Costner, Brian K. Long, Carlos Navar, Steffen Jockusch, Xuegong Lei, Paul Zimmerman, Alan Campion, Nicholas J. Turro and C. Grant Willson pp 9337–9347 DOI: 10.1021/jp903435c Supporting Info

Kinetic Study of the Electrochemical Oxidation of Salicylic Acid and Salicylaldehyde Using UV/vis Spectroscopy and Multivariate Calibration Nelson Matyasovszky, Min Tian and Aicheng Chen pp 9348–9353 DOI: 10.1021/jp904602j

Theoretical Study of Mg+−X and [X−Mg−Y]+ Complexes Important in the Chemistry of Ionospheric Magnesium (X, Y = H2O, CO2, N2, O2, and O) Richard J. Plowright, Thomas J. McDonnell, Timothy G. Wright and John M. C. Plane pp 9354–9364 DOI: 10.1021/jp905642h

Photophysical Properties of Structurally and Electronically Modified Flavin Derivatives Determined by Spectroscopy and Theoretical Calculations Susanne Salzmann, Vctor Martinez-Junza, Bjrn Zorn, Silvia E. Braslavsky, Madina Mansurova, Christel M. Marian and Wolfgang Grtner pp 9365–9375 DOI: 10.1021/jp905724b Supporting Info

An Experimental and Theoretical Core-Level Study of Tautomerism in Guanine Oksana Plekan, Vitaliy Feyer, Robert Richter, Marcello Coreno, Gemma Vall-llosera, Kevin C. Prince, Alexander B. Trofimov, Irina L. Zaytseva, Tatyana E. Moskovskaya, Evgeniy V. Gromov and Jochen Schirmer pp 9376–9385 DOI: 10.1021/jp903209t Supporting Info

Effect of a pH Change on the Conformational Stability of the Modified Nucleotide Queuosine Monophosphate Dmytro Kosenkov, Yana A. Kholod, Leonid Gorb, Oleg V. Shishkin, Gulnara M. Kuramshina, Galina I. Dovbeshko and Jerzy Leszczynski pp 9386–9395 DOI: 10.1021/jp903993s Supporting Info

Theoretical Studies on Structures and Spectroscopic Properties of Cyclometalated Gold(III) Complexes Bao-Zhu Yang, Xin Zhou, Tao Liu, Fu-Quan Bai and Hong-Xing Zhang pp 9396–9403 DOI: 10.1021/jp810965d Supporting Info

Molecular Design of 1,2,4,5-Tetrazine-Based High-Energy Density Materials Tao Wei, Weihua Zhu, Xiaowen Zhang, Yu-Fang Li and Heming Xiao pp 9404–9412 DOI: 10.1021/jp902295v

Issue 34

MS-CASPT2 Assignment of the UV/Vis Absorption Spectrum of Diazoquinones Undergoing the Photoinduced Wolff Rearrangement Quansong Li, Annapaola Migani and Llus Blancafort pp 9413–9417 DOI: 10.1021/jp904853c Supporting Info

Application of Terahertz Spectroscopy to Time-Dependent Chemical-Physical Phenomena Plinio Innocenzi, Luca Malfatti, Massimo Piccinini, Diego Sali, Ulrich Schade and Augusto Marcelli pp 9418–9423 DOI: 10.1021/jp902502z

Excited-State Properties of a Photochromic Spirooxazine: Double Pathways for Both Fluorescence Emission and Camphorquinone-Sensitized Reaction Maria Rosaria di Nunzio, Aldo Romani and Gianna Favaro pp 9424–9433 DOI: 10.1021/jp9047743 Supporting Info

Photochemistry of Formaldoxime−Nitrous Acid Complexes in an Argon Matrix: Identification of Formaldoxime Nitrite Barbara Golec, Andrzej Bil and Zofia Mielke pp 9434–9441 DOI: 10.1021/jp9048428 Supporting Info

Gas Phase Absorption Studies of Photoactive Yellow Protein Chromophore Derivatives Toms Rocha-Rinza, Ove Christiansen, Jyoti Rajput, Aravind Gopalan, Dennis B. Rahbek, Lars H. Andersen, Anastasia V. Bochenkova, Alexander A. Granovsky, Ksenia B. Bravaya, Alexander V. Nemukhin, Kasper Lincke Christiansen and Mogens Brøndsted Nielsen pp 9442–9449 DOI: 10.1021/jp904660w Supporting Info

Determination of Binding Strengths of a Host−Guest Complex Using Resonance Raman Scattering Edward H. Witlicki, Stinne W. Hansen, Martin Christensen, Thomas S. Hansen, Sune D. Nygaard, Jan O. Jeppesen, Eric W. Wong, Lasse Jensen and Amar H. Flood pp 9450–9457 DOI: 10.1021/jp905202x Supporting Info

Experimental Thermochemistry of SiCl3R (R = Cl, H, CH3, C2H5, C2H3, CH2Cl, SiCl3), SiCl3+, and SiCl3• Nicholas S. Shuman, Austin P. Spencer and Tomas Baer pp 9458–9466 DOI: 10.1021/jp9054186 Supporting Info

Photoelectron Spectroscopy of Chloro-Substituted Phenylnitrene Anions Neloni R. Wijeratne, Maria Da Fonte, Alan Ronemus, Phillip J. Wyss, Daryoush Tahmassebi and Paul G. Wenthold pp 9467–9473 DOI: 10.1021/jp9039594 Supporting Info

Fluorescence Enhancement of Coumarin Thiourea Derivatives by Hg2+, Ag+, and Silver Nanoparticles Ahmed S. Al-Kady, M. Gaber, Mohamed M. Hussein and El-Zeiny M. Ebeid pp 9474–9484 DOI: 10.1021/jp905566z

The Quinones of Benzocyclobutadiene: A Computational Study Ewa Golas, Errol Lewars and Joel F. Liebman pp 9485–9500 DOI: 10.1021/jp902868h Supporting Info

Structures and Thermochemistry of the Alkali Metal Monoxide Anions, Monoxide Radicals, and Hydroxides Benjamin Mintz, Bun Chan, Michael B. Sullivan, Thomas Buesgen, Anthony P. Scott, Steven R. Kass, Leo Radom and Angela K. Wilson pp 9501–9510 DOI: 10.1021/jp9034826 Supporting Info

Experimental Equilibrium Structures: Application of Molecular Dynamics Simulations to Vibrational Corrections for Gas Electron Diffraction Derek A. Wann, Alexander V. Zakharov, Anthony M. Reilly, Philip D. McCaffrey and David W. H. Rankin pp 9511–9520 DOI: 10.1021/jp904185g Supporting Info

Random-Orientation High-Spin Electron Spin Resonance Spectroscopy and Comprehensive Spectral Analyses of the Quintet Dicarbene and Dinitrene with meta-Topological Linkers: Origins of Peculiar Line-Broadening in Fine-Structure ESR Spectra in Organic Rigid Glasses Teruaki Koto, Kazunobu Sato, Daisuke Shiomi, Kazuo Toyota, Koichi Itoh, Edel Wasserman and Takeji Takui pp 9521–9526 DOI: 10.1021/jp9042717 Supporting Info

On the Electron Density Topology and Electrostatic Properties of Nitroanilines. A Theoretical Investigation on m-Nitroaniline and 2-Methyl-5-nitroaniline Crystals Adolfo C. Fantoni, C. Gustavo Pozzi and Graciela Punte pp 9527–9532 DOI: 10.1021/jp904318q

Theoretical Studies on Inclusion Complexes of Cyclodextrins M. Nagaraju and G. Narahari Sastry pp 9533–9542 DOI: 10.1021/jp9039308 Supporting Info

Systematic Study of the Structures of Potassiated Tertiary Amino Acids: Salt Bridge Structures Dominate Miriam K. Drayβ, Dirk Blunk, Jos Oomens, Bing Gao, Thomas Wyttenbach, Michael T. Bowers and Mathias Schfer pp 9543–9550 DOI: 10.1021/jp903036t Supporting Info

Temporary Anion States of Ferrocene and Dibenzene Chromium Using Stabilization Method in Density Functional Theory Hsiu-Yao Cheng, Chun-Chi Shih and Jung-Tzu Chang pp 9551–9558 DOI: 10.1021/jp904056q

Computational Study of Copper(II) Complexation and Hydrolysis in Aqueous Solutions Using Mixed Cluster/Continuum Models Vyacheslav S. Bryantsev, Mamadou S. Diallo and William A. Goddard, III pp 9559–9567 DOI: 10.1021/jp904816d Supporting Info

Importance of Coriolis Coupling in Isotopic Branching in (He, HD+) Collisions Ashwani Kumar Tiwari, Sujitha Kolakkandy and N. Sathyamurthy pp 9568–9574 DOI: 10.1021/jp9049523

Comment on “Solvent Effect on the Electronic Spectra of Azine Dyes under Alkaline Condition” Andrew Mills, David Hazafy, John A. Parkinson, Tell Tuttle and Michael G. Hutchings pp 9575–9576 DOI: 10.1021/jp9030927 Supporting Info

Reply to “Comment on ‘Solvent Effect on the Electronic Spectra of Azine Dyes under Alkaline Condition’” Tarasankar Pal p 9577 DOI: 10.1021/jp905414m

Acid Dissociation versus Molecular Association of Perfluoroalkyl Oxoacids: Environmental Implications Jie Cheng, Elefteria Psillakis, M. R. Hoffmann and A. J. Colussi p 9578 DOI: 10.1021/jp906650d

Issue 35

Observation of a Remarkable Temperature Effect in the Hydrogen Bonding Structure and Dynamics of the CN−(H2O) Cluster Xue-Bin Wang, Jasper C. Werhahn, Lai-Sheng Wang, Karol Kowalski, Alfred Laubereau and Sotiris S. Xantheas pp 9579–9584 DOI: 10.1021/jp9034002

Conformational Analysis of DNA Repair Intermediates by Time-Resolved Fluorescence Spectroscopy Su Lin, David P. Horning, Jack W. Szostak and John C. Chaput pp 9585–9587 DOI: 10.1021/jp906746w Supporting Info

Collision-Induced Dissociation of II−VI Semiconductor Nanocrystal Precursors, Cd2+ and Zn2+ Complexes with Trioctylphosphine Oxide, Sulfide, and Selenide Won Ja Min, Sunghan Jung, Sung Jun Lim, Yongwook Kim and Seung Koo Shin pp 9588–9594 DOI: 10.1021/jp905153v

Ab Initio Excited State Properties and Dynamics of a Prototype σ-Bridged-Donor−Acceptor Molecule Enrico Tapavicza, Ivano Tavernelli and Ursula Rothlisberger pp 9595–9602 DOI: 10.1021/jp901356k Supporting Info

S1-State Internal Conversion of Isolated Azulene Derivatives Yasushi Numata, Satoru Toyoshima, Katsuhiko Okuyama, Masafumi Yasunami and Isamu Suzuka pp 9603–9611 DOI: 10.1021/jp8078502

Core−Shell Nanopillars of Fullerene C60/C70 Loading with Colloidal Au Nanoparticles: A Raman Scattering Investigation Zhixun Luo, Yong Sheng Zhao, Wensheng Yang, Aidong Peng, Ying Ma, Hongbing Fu and Jiannian Yao pp 9612–9616 DOI: 10.1021/jp9041028 Supporting Info

Two-Dimensional Infrared Spectroscopy of Dimanganese Decacarbonyl and Its Photoproducts: An Ab Initio Study Carlos R. Baiz, Porscha L. McRobbie, Nicholas K. Preketes, Kevin J. Kubarych and Eitan Geva pp 9617–9623 DOI: 10.1021/jp9054654

Perchloromethyl Mercaptan, CCl3SCl, Excited with Synchrotron Radiation in the Proximity of the Sulfur and Chlorine 2p Edges: Dissociative Photoionization of Highly Halogenated Species Emiliano Corts, Carlos O. Della Vdova, Mariana Gerons, Rosana M. Romano and Mauricio F. Erben pp 9624–9632 DOI: 10.1021/jp904515u

Primary Oxidation Products of 5-Methylcytosine: Methyl Dynamics and Environmental Influences Andr Krivokapi, Kjell Tage Øhman, William H. Nelson, Eli O. Hole and Einar Sagstuen pp 9633–9640 DOI: 10.1021/jp904747j

Structure and Composition Analysis of Natural Gas Hydrates: 13C NMR Spectroscopic and Gas Uptake Measurements of Mixed Gas Hydrates Yutaek Seo, Seong-Pil Kang, Wonho Jang pp 9641–9649 DOI: 10.1021/jp904994s

Intercomparison of Calorimetry, Raman Spectroscopy, and Second Harmonic Generation Applied to Solid−Solid Phase Transitions L. Smilowitz, B. F. Henson and J. J. Romero pp 9650–9657 DOI: 10.1021/jp902111c

Dealkylation of Alkylbenzenes: A Significant Pathway in the Toluene, o-, m-, p-Xylene + OH Reaction Jun Noda, Rainer Volkamer and Mario J. Molina pp 9658–9666 DOI: 10.1021/jp901529k

Potential Energy Surfaces for the S1−S0 Relaxation of trans-Diphenyldiphosphene in the P═P Rotation-Restricted Condition Yoshiaki Amatatsu pp 9667–9674 DOI: 10.1021/jp902217h

Conformational Stability, r0 Structural Parameters, Ab Initio Calculations, and Vibrational Assignment for Fluorocyclopentane James R. Durig, Ahmed M. El Defrawy, Arindam Ganguly, Todor K. Gounev and Gamil A. Guirgis pp 9675–9683 DOI: 10.1021/jp902521e Supporting Info

Experimental Charge Density Studies of Disordered N-Phenylpyrrole and N-(4-Fluorophenyl)pyrrole Kathrin Meindl, Julian Henn, Nikolaus Kocher, Dirk Leusser, Klaas A. Zachariasse, George M. Sheldrick, Tibor Koritsanszky and Dietmar Stalke pp 9684–9691 DOI: 10.1021/jp9026157 Supporting Info

Metal−Olefin Bond Energies in M(CO)5(C2H4-nCln) M = Cr, Mo, W; n = 0−4: Electron-Withdrawing Olefins Do Not Increase the Bond Strength Darin N. Schlappi and David L. Cedeo pp 9692–9699 DOI: 10.1021/jp9027468 Supporting Info

Bonding of Xenon Hydrides Nancy Prez-Peralta, Rosalba Jurez, Erick Cerpa, F. Matthias Bickelhaupt and Gabriel Merino pp 9700–9706 DOI: 10.1021/jp903266a

Tuning Electronic Properties of Functionalized Polyhedral Oligomeric Silsesquioxanes: A DFT and TDDFT Study Chang-Gua Zhen, Udo Becker and John Kieffer pp 9707–9714 DOI: 10.1021/jp903796m Supporting Info

Ion Segregation and Deliquescence of Alkali Halide Nanocrystals on SiO2 Kenta Arima, Peng Jiang, Deng-Sung Lin, Albert Verdaguer and Miquel Salmeron pp 9715–9720 DOI: 10.1021/jp904151m

Diels−Alder Reaction between Cyclopentadiene and C60: An Analysis of the Performance of the ONIOM Method for the Study of Chemical Reactivity in Fullerenes and Nanotubes Slvia Osuna, Josep Morera, Montserrat Cases, Keiji Morokuma and Miquel Sol pp 9721–9726 DOI: 10.1021/jp904294y Supporting Info

Solvent Dependence of the N-Methylacetamide Structure and Force Field Valery Andrushchenko, Pavel Matjka, David T. Anderson, Jakub Kaminsk, Jan Hornek, Leif O. Paulson and Petr Bou pp 9727–9736 DOI: 10.1021/jp9045512

Computational Studies of Gas-Phase Ca3P2 and Ca6P4 Chammi S. Palehepitiya Gamage, Kaori Ueno-Noto and Dennis S. Marynick pp 9737–9740 DOI: 10.1021/jp9050935

Experimental and Computational Study on the Molecular Energetics of 2-Pyrrolecarboxylic Acid and 1-Methyl-2-pyrrolecarboxylic Acid Ana Filipa L. O. M. Santos and Manuel A. V. Ribeiro da Silva pp 9741–9750 DOI: 10.1021/jp905375h Supporting Info

Electronic Structure and Stability of Benzotriazoles Igor Novak and Tareq Abu-Izneid, Branka Kova and Leo Klasinc pp 9751–9756 DOI: 10.1021/jp905640b Supporting Info

Comment on “Limits on Fluorescence Detected Circular Dichroism of Single Helicene Molecules” Michael D. Barnes, Ruthanne Hassey Paradise, Ellen Swain and D. Venkataraman, Nathan I. Hammer pp 9757–9758 DOI: 10.1021/jp9051374

Reply to “Comment on ‘Limits on Fluorescence Detected Circular Dichroism of Single Helicene Molecules” Adam Cohen and Yiqiao Tang p 9759 DOI: 10.1021/jp905380h

Issue 36

Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory Lasse Jensen and Niranjan Govind pp 9761–9765 DOI: 10.1021/jp905893v

Cooperative Effect of Hydrogen-Bonded Chains in the Environment of a π → π* Chromophore Georgios Fradelos, Jakub W. Kaminski, Tomasz A. Wesolowski and Samuel Leutwyler pp 9766–9771 DOI: 10.1021/jp906483z Supporting Info

Kinetic Study of Hydrodechlorination of Chlorobiphenyl with Polymer-Stabilized Palladium Nanoparticles in Supercritical Carbon Dioxide Weisheng Liao, Horng-Bin Pan, Hsin-Wang Liu, Hsing-Jung Chen and Chien M. Wai pp 9772–9778 DOI: 10.1021/jp9008459 Supporting Info

Photoreactivity of a Push−Pull Merocyanine in Static Electric Fields: A Three-State Model of Isomerization Reactions Involving Conical Intersections X. F. Xu, A. Kahan, S. Zilberg and Y. Haas pp 9779–9791 DOI: 10.1021/jp904097k Supporting Info

Coherent Multidimensional Vibrational Spectroscopy of Representative N-Alkanes Nathan A. Mathew, Mark A. Rickard, Kathryn M. Kornau, Andrei V. Pakoulev, Stephen B. Block, Lena A. Yurs and John C. Wright pp 9792–9803 DOI: 10.1021/jp905172p

Structural Evolution, Sequential Oxidation, and Chemical Bonding in Tritantalum Oxide Clusters: Ta3On− and Ta3On (n = 1−8) Hua-Jin Zhai, Bin Wang, Xin Huang and Lai-Sheng Wang pp 9804–9813 DOI: 10.1021/jp905478w Supporting Info

Kinetics of the Gas-Phase Reactions of OH and NO3 Radicals and O3 with Allyl Alcohol and Allyl Isocyanate James K. Parker and Cyntia Espada-Jallad pp 9814–9824 DOI: 10.1021/jp9055939 Supporting Info

Can the C5H5 + C5H5 → C10H10 → C10H9 + H/C10H8 + H2 Reaction Produce Naphthalene? An Ab Initio/RRKM Study A. M. Mebel and V. V. Kislov pp 9825–9833 DOI: 10.1021/jp905931j Supporting Info

Perfluorinated Surfactant Chain-Length Effects on Sonochemical Kinetics Tammy Y. Campbell, Chad D. Vecitis, Brian T. Mader and Michael R. Hoffmann pp 9834–9842 DOI: 10.1021/jp903003w

Assessment of the “6-31+G** + LANL2DZ” Mixed Basis Set Coupled with Density Functional Theory Methods and the Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First-Row-Transition-Metal Complexes Yue Yang, Michael N. Weaver and Kenneth M. Merz, Jr. pp 9843–9851 DOI: 10.1021/jp807643p Supporting Info

Mechanism and Dynamic Correlation Effects in Cycloaddition Reactions of Singlet Difluorocarbene to Alkenes and Disilene Xingfa Gao, Yuhki Ohtsuka, Kazuya Ishimura and Shigeru Nagase pp 9852–9860 DOI: 10.1021/jp901553y Supporting Info

Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory David C. Graham, Ambili S. Menon, Lars Goerigk, Stefan Grimme and Leo Radom pp 9861–9873 DOI: 10.1021/jp9042864 Supporting Info

Qualitative Study of Substituent Effects on NMR 15N and 17O Chemical Shifts Rubn H. Contreras, Toms Llorente, Gabriel I. Pagola, Manuel G. Bustamante, Enrique E. Pasqualini, Juan I. Melo and Cludio F. Tormena pp 9874–9880 DOI: 10.1021/jp901926p

Ab Initio Study of the Electron Transfer in an Ionized Stacked Complex of Guanines Emilie Caut and Jacques Livin pp 9881–9890 DOI: 10.1021/jp902426p Supporting Info

C70 Oxides and Ozonides and the Mechanism of Ozonolysis on the Fullerene Surface. A Theoretical Study Andrzej Bil, Zdzisław Latajka and Carole A. Morrison pp 9891–9898 DOI: 10.1021/jp9024798 Supporting Info

Density Functional Theory Study of the Stability and Vibrational Spectra of the β-Carotene Isomers J. P. Cern-Carrasco, A. Bastida, J. Ziga and A. Requena, B. Miguel pp 9899–9907 DOI: 10.1021/jp9037446

Conformational and Substitution Effects on the Electron Distribution in a Series of Anthocyanidins Laura Estvez and Ricardo A. Mosquera pp 9908–9919 DOI: 10.1021/jp904298z Supporting Info

Microsolvation of Thiosulfuric Acid and Its Tautomeric Anions [HSSO3]− and [SSO2(OH)]− Studied by B3LYP-PCM and G3X(MP2) Calculations Ralf Steudel and Yana Steudel pp 9920–9933 DOI: 10.1021/jp905264c Supporting Info

Fluoxetine and Norfluoxetine Revisited: New Insights into the Electrochemical and Spectroscopic Properties E. Manuela Garrido, Jorge Garrido, Rita Calheiros, M. Paula M. Marques and Fernanda Borges pp 9934–9944 DOI: 10.1021/jp904306b

Issue 37

Infrared Spectroscopy and Quantum Chemical Calculations of OH-(H2O)n Complexes Kazuhide Tsuji and Kazuhiko Shibuya pp 9945–9951 DOI: 10.1021/jp903648z

UV and VUV Ionization of Organic Molecules, Clusters, and Complexes Markus Marksteiner, Philipp Haslinger, Michele Sclafani, Hendrik Ulbricht and Markus Arndt pp 9952–9957 DOI: 10.1021/jp905039f

Ab Initio Classical Trajectory Study of the Dissociation of Neutral and Positively Charged Methanimine (CH2NHn+ n = 0−2) Jia Zhou and H. Bernhard Schlegel pp 9958–9964 DOI: 10.1021/jp905420v Supporting Info

Influence of an Intermolecular Charge-Transfer State on Excited-State Relaxation Dynamics: Solvent Effect on the Methylnaphthalene−Oxygen System and its Significance for Singlet Oxygen Production Poul-Gudmund Jensen, Jacob Arnbjerg, Lars Poulsen Tolbod, Rasmus Toftegaard and Peter R. Ogilby pp 9965–9973 DOI: 10.1021/jp905728d Supporting Info

High-Temperature Shock Tube Measurements of Dimethyl Ether Decomposition and the Reaction of Dimethyl Ether with OH Robert D. Cook, David F. Davidson and Ronald K. Hanson pp 9974–9980 DOI: 10.1021/jp902403n

Theoretical Study on Reactions of HO2 Radical with Photodissociation Products of Cl2SO (ClSO and SO) Milan Szori, Imre G. Csizmadia, Christa Fittschen and Bela Viskolcz pp 9981–9987 DOI: 10.1021/jp901183k Supporting Info

Simultaneous Evaluation of Different Types of Kinetic Traces of a Complex System: Kinetics and Mechanism of the Tetrathionate−Bromine Reaction Dnes Varga and Attila K. Horvth pp 9988–9996 DOI: 10.1021/jp9026089 Supporting Info

Phenothiazine−Anthraquinone Donor−Acceptor Molecules: Synthesis, Electronic Properties and DFT-TDDFT Computational Study Wen-Wei Zhang, Wei-Li Mao, Yun-Xia Hu, Zi-Qi Tian, Zhi-Lin Wang and Qing-Jin Meng pp 9997–10004 DOI: 10.1021/jp903390v Supporting Info

5-Exo-Cyclizations of Pentenyliminyl Radicals: Inversion of the gem-Dimethyl Effect Fernando Portela-Cubillo, Rafael Alonso-Ruiz, Diego Sampedro and John C. Walton pp 10005–10012 DOI: 10.1021/jp9047902 Supporting Info

Characterization of the Unimolecular Water Elimination Reaction from 1-Propanol, 3,3,3-Propan-1-ol-d3, 3,3,3-Trifluoropropan-1-ol, and 3-Chloropropan-1-ol Heather A. Ferguson, Caroline L. Parworth, Traci Berry Holloway, Aaron G. Midgett, George L. Heard, D. W. Setser and Bert E. Holmes pp 10013–10023 DOI: 10.1021/jp905012r Supporting Info

Visible Light-Driven Photocatalytic Degradation of Rhodamine B over NaBiO3: Pathways and Mechanism Kai Yu, Shaogui Yang, Huan He, Cheng Sun, Chenggang Gu and Yongming Ju pp 10024–10032 DOI: 10.1021/jp905173e

Accurate Computed Enthalpies of Spin Crossover in Iron and Cobalt Complexes Kasper P. Jensen and Jordi Cirera pp 10033–10039 DOI: 10.1021/jp900654j Supporting Info

Systematic Fragmentation Method and the Effective Fragment Potential: An Efficient Method for Capturing Molecular Energies Jonathan M. Mullin, Luke B. Roskop, Spencer R. Pruitt, Michael A. Collins and Mark S. Gordon pp 10040–10049 DOI: 10.1021/jp9036183 Supporting Info

Polar Coordinate Representation of Hb(rc) versus (2/8m)2ρb(rc) at BCP in AIM Analysis: Classification and Evaluation of Weak to Strong Interactions Waro Nakanishi, Satoko Hayashi and Kenji Narahara DOI: 10.1021/jp903622a Supporting Info

On the Interpretation of the Source Function Louis J. Farrugia and Piero Macchi pp 10058–10067 DOI: 10.1021/jp9036588 Supporting Info

Net Electrophilicity Pratim Kumar Chattaraj, Arindam Chakraborty and Santanab Giri pp 10068–10074 DOI: 10.1021/jp904674x

Structural Effect on the Stability of Acetophenone−B(OMe)2 Complexes in the Gas Phase. The Nature of the Bond between the Boron Cation and Neutral Molecules Shuhei Itoh, Md. Mizanur Rahman Badal and Masaaki Mishima pp 10075–10080 DOI: 10.1021/jp904159u Supporting Info

Assessment of the CCSD and CCSD(T) Coupled-Cluster Methods in Calculating Heats of Formation for Zn Complexes Michael N. Weaver, Yue Yang and Kenneth M. Merz, Jr. pp 10081–10088 DOI: 10.1021/jp904241v Supporting Info

Theoretical Studies of the Low-Lying States of GeSi+ Susmita Chakrabarti and Kalyan Kumar Das pp 10089–10095 DOI: 10.1021/jp904416w

Accurate Benchmark Calculations on the Gas-Phase Basicities of Small Molecules Xiao He, Laszlo Fusti-Molnar and Kenneth M. Merz, Jr. pp 10096–10103 DOI: 10.1021/jp904423r Supporting Info

Prediction of the Intrinsic Hydrogen Bond Acceptor Strength of Chemical Substances from Molecular Structure Johannes Schwbel, Ralf-Uwe Ebert, Ralph Khne and Gerrit Schrmann pp 10104–10112 DOI: 10.1021/jp904812b Supporting Info

CH/π Interaction in Benzene and Substituted Derivatives with Halomethane: A Combined Density Functional and Dispersion-Corrected Density Functional Study Ram Chandra Dey, Prasenjit Seal and Swapan Chakrabarti pp 10113–10118 DOI: 10.1021/jp905078p Supporting Info

Substituent Effect on the Meso-Substituted Porphyrins: Theoretical Screening of Sensitizer Candidates for Dye-Sensitized Solar Cells Ruimin Ma, Ping Guo, Hongji Cui, Xianxi Zhang, Mohammad K. Nazeeruddin and Michael Grtzel pp 10119–10124 DOI: 10.1021/jp905412y Supporting Info

Concentration-Dependent Br···O Halogen Bonding between Carbon Tetrabromide and Oxygen-Containing Organic Solvents Wen Sheng Zou, Juan Han and Wei Jun Jin pp 10125–10132 DOI: 10.1021/jp905914q

Metal−Ligand Bonds of Second- and Third-Row d-Block Metals Characterized by Density Functional Theory Kasper P. Jensen pp 10133–10141 DOI: 10.1021/jp9061225 Supporting Info

Two Reactivity Modes in the Heterogeneous Cyclohexene Ozonolysis under Tropospherically Relevant Ozone-Rich and Ozone-Limited Conditions Grace Y. Stokes, Ehow H. Chen, Stephanie R. Walter and Franz M. Geiger p 10142 DOI: 10.1021/jp907809f

Issue 38

Unexpected Preferential Dehydration of Artemisinin in Ionic Liquids Marc W. Sanders, Lawrence Wright, Lauren Tate, Gayle Fairless, Lorna Crowhurst, Neil C. Bruce, Adam J. Walker, Guy A. Hembury and Seishi Shimizu pp 10143–10145 DOI: 10.1021/jp906436e

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S C. David Sherrill, Tait Takatani and Edward G. Hohenstein pp 10146–10159 DOI: 10.1021/jp9034375 Supporting Info

Spectroscopy and Photophysics of Low-Lying Excited Singlet States of α,ω-Dithienylbutadiene and α,ω-Dithienylethylene Vapors Takao Itoh and Yasushi Numata pp 10160–10166 DOI: 10.1021/jp901180a

Structural Characterization of the (Methanol)4 Potential Energy Surface Jorge David, Doris Guerra and Albeiro Restrepo pp 10167–10173 DOI: 10.1021/jp9041099 Supporting Info

Imaging the State-Specific Vibrational Predissociation of the Ammonia−Water Hydrogen-Bonded Dimer Andrew K. Mollner, Blithe E. Casterline, Lee C. Ch’ng and Hanna Reisler pp 10174–10183 DOI: 10.1021/jp904566w

Time-Resolved Dynamics of the OH Stretching Vibration in Aqueous NaCl Hydrate Stanislav Pandelov, Bert M. Pilles, Jasper C. Werhahn and Hristo Iglev pp 10184–10188 DOI: 10.1021/jp904558m

Mixed Quantum-Classical Study of Nonadiabatic Dynamics in the O(3P2,1,0,1D2) + H2 Reaction Bin Li and Ke-Li Han pp 10189–10195 DOI: 10.1021/jp904727d

Structural Behavior of Alcohol−1,4-Dioxane Mixtures through Dielectric Properties Using TDR Ashok C. Kumbharkhane and M. N. Shinde, Suresh C. Mehrotra, Noriaki Oshiki, Naoki Shinyashiki and Shin Yagihara, Seiichi Sudo pp 10196–10201 DOI: 10.1021/jp904845p

The Influence of Internal Charge Transfer on Nonradiative Decay in Substituted Terthiophenes Adam S. Huss, Ted Pappenfus, Jon Bohnsack, Michael Burand, Kent R. Mann and David A. Blank pp 10202–10210 DOI: 10.1021/jp905218b

Photophysics of the π,π* and n,π* States of Thymine: MS-CASPT2 Minimum-Energy Paths and CASSCF on-the-Fly Dynamics David Asturiol, Benjamin Lasorne, Michael A. Robb and Llus Blancafort pp 10211–10218 DOI: 10.1021/jp905303g Supporting Info

Formation of Active Catalysts in the System: Chlorocuprates−CCl4−n-C10H22 Elena N. Golubeva, Dmitry N. Kharitonov, Dmitry I. Kochubey, Vladimir N. Ikorskii, Vladimir V. Kriventsov, Alexander I. Kokorin, Julia Stoetsner and Detlef W. Bahnemann pp 10219–10223 DOI: 10.1021/jp900742r

Effect of Stacking Interactions on the Spectra of the Monomer of PFBT: A Theoretical Study Jing Wang, Jiande Gu and Jerzy Leszczynski pp 10224–10230 DOI: 10.1021/jp903168c

Atmospheric Chemistry of BrO Radicals: Kinetics of the Reaction with C2H5O2 Radicals at 233−333 K Yosuke Sakamoto, Daisuke Yamano, Tomoki Nakayama, Satoshi Hashimoto, Masahiro Kawasaki, Timothy J. Wallington, Shun Miyano, Kenichi Tonokura and Kenshi Takahashi pp 10231–10237 DOI: 10.1021/jp904529a Supporting Info

Revisiting the Laser Dye Styryl-13 As a Reference Near-Infrared Fluorophore: Implications for the Photoluminescence Quantum Yields of Semiconducting Single-Walled Carbon Nanotubes Ninette Strzl, Sergei Lebedkin and Manfred M. Kappes pp 10238–10240 DOI: 10.1021/jp905166s Supporting Info

Thermal Decomposition of NH2OH and Subsequent Reactions: Ab Initio Transition State Theory and Reflected Shock Tube Experiments S. J. Klippenstein, L. B. Harding, B. Ruscic, R. Sivaramakrishnan, N. K. Srinivasan, M.-C. Su and J. V. Michael pp 10241–10259 DOI: 10.1021/jp905454k

ortho-Substituted (Aryl)(3-nitrobenzo[b]thiophen-2-yl)amines: Study of the Electrochemical Behavior Barbara Cosimelli, Camilla Zaira Lanza, Erika Scavetta, Elda Severi, Domenico Spinelli, Marco Stenta and Domenica Tonelli pp 10260–10263 DOI: 10.1021/jp9056972 Supporting Info

Decomposition of Methylbenzyl Radicals in the Pyrolysis and Oxidation of Xylenes Gabriel da Silva, Eric E. Moore and Joseph W. Bozzelli pp 10264–10278 DOI: 10.1021/jp905722t Supporting Info

Identification of the Jet-Cooled 1-Indanyl Radical by Electronic Spectroscopy Tyler P. Troy, Masakazu Nakajima, Nahid Chalyavi, Raphal G. C. R. Clady, Klaas Nauta, Scott H. Kable and Timothy W. Schmidt pp 10279–10283 DOI: 10.1021/jp905831m

Theoretical Investigation of the Reaction between Carbonyl Oxides and Ammonia Solvejg Jørgensen, Allan Gross pp 10284–10290 DOI: 10.1021/jp905343u Supporting Info

Electronic Structures of Bis- and Monothiophene Complexes with Fe, Co, Ni: A Density Functional Theory Study Yunqiao Ding, Maoxia He, Yuzhong Niu, Dengxu Wang, Yan Cui and Shengyu Feng pp 10291–10298 DOI: 10.1021/jp902920w Supporting Info

Exploring the Surface Reactivity of 3d Metal Endofullerenes: A Density-Functional Theory Study Rubn E. Estrada-Salas and Ariel A. Valladares pp 10299–10305 DOI: 10.1021/jp9029979 Supporting Info

Red-Shifted Hydrogen Bonds and Blue-Shifted van der Waals Contact in the Standard Watson−Crick Adenine−Thymine Base Pair Pan-Pan Zhou and Wen-Yuan Qiu pp 10306–10320 DOI: 10.1021/jp9035452 Supporting Info

Application of Dispersion-Corrected Density Functional Theory Sten O. Nilsson Lill pp 10321–10326 DOI: 10.1021/jp903995e Supporting Info

Characterizing Complexes with F−Li···N, H−Li···N, and CH3Li···N Lithium Bonds: Structures, Binding Energies, and Spin−Spin Coupling Constants Janet E. Del Bene, Ibon Alkorta and Jos Elguero pp 10327–10334 DOI: 10.1021/jp9035919 Supporting Info

Correlations of the Stability, Static Dipole Polarizabilities, and Electronic Properties of Yttrium Clusters Xi-Bo Li, Hong-Yan Wang, Ran Lv, Wei-Dong Wu, Jiang-Shan Luo and Yong-Jian Tang pp 10335–10342 DOI: 10.1021/jp904420z

On the Origin of Small Band Gaps in Alternating Thiophene−Thienopyrazine Oligomers Bram P. Karsten, Lucas Viani, Johannes Gierschner, Jrme Cornil and Ren A. J. Janssen pp 10343–10350 DOI: 10.1021/jp9050148

The Contributions of Through-Bond Interactions to the Singlet−Triplet Energy Difference in 1,3-Dehydrobenzene Haiyan Wei, David A. Hrovat, Yirong Mo, Roald Hoffmann and Weston Thatcher Borden pp 10351–10358 DOI: 10.1021/jp905222f Supporting Info

Effects of Substituent and Leaving Group on the Gas-Phase SN2 Reactions of Phenoxides with Halomethanes: A DFT Investigation Qiang-gen Li and Ying Xue pp 10359–10366 DOI: 10.1021/jp905346e Supporting Info

Counterintuitive Substituent Effect of the Ethynyl Group in Ion−π Interactions Xavier Lucas, David Quionero, Antonio Frontera and Pere M. Dey pp 10367–10375 DOI: 10.1021/jp905701p Supporting Info

Accurate Reaction Enthalpies and Sources of Error in DFT Thermochemistry for Aldol, Mannich, and α-Aminoxylation Reactions Steven E. Wheeler, Antonio Moran, Susan N. Pieniazek and K. N. Houk pp 10376–10384 DOI: 10.1021/jp9058565 Supporting Info

Energetics and Vibrational Analysis of Methyl Salicylate Isomers Richard D. Massaro, Yafei Dai and Estela Blaisten-Barojas pp 10385–10390 DOI: 10.1021/jp905887m Supporting Info

Bond Paths Are Not Chemical Bonds Richard F. W. Bader pp 10391–10396 DOI: 10.1021/jp906341r

Molecular Interactions in 1-Ethyl-3-methylimidazolium Acetate Ion Pair: A Density Functional Study Nilesh R. Dhumal, Hyung J. Kim and Johannes Kiefer pp 10397–10404 DOI: 10.1021/jp907394v Supporting Info

Issue 39

Oscillation in Penetration Distance in a Train of Chemical Pulses Propagating in an Optically Constrained Narrowing Channel Hiroyuki Kitahata, Kenji Fujio, Jerzy Gorecki, Satoshi Nakata, Yasuhiro Igarashi, Agnieszka Gorecka and Kenichi Yoshikawa pp 10405–10409 DOI: 10.1021/jp903686k

Photodissociation Dynamics of Thiophenol-d1: The Nature of Excited Electronic States along the S−D Bond Dissociation Coordinate Jeong Sik Lim, Heechol Choi, Ivan S. Lim, Seong Byung Park, Yoon Sup Lee and Sang Kyu Kim pp 10410–10416 DOI: 10.1021/jp9076855

The Low-Energy Unimolecular Reaction Rate Constants for the Gas Phase, Ni+-Mediated Dissociation of the C−C σ Bond in Acetone Vanessa A. Castleberry, S. Jason Dee, Otsmar J. Villarroel, Ivanna E. Laboren, Sarah E. Frey and Darrin J. Bellert pp 10417–10424 DOI: 10.1021/jp904561y

A Benchmark Study of Different Methods for Calculating One- And Two-Dimensional Optical Spectra Porscha L. McRobbie and Eitan Geva pp 10425–10434 DOI: 10.1021/jp905305t

Analysis of Rotational and Vibrational−Rotational Spectra of HF Based on the Non-Born−Oppenheimer Effective Hamiltonian Hiromichi Uehara, Koui Horiai and Takenori Noguchi pp 10435–10445 DOI: 10.1021/jp9026018 Supporting Info

Reactions of 1-Naphthyl Radicals with Acetylene. Single-Pulse Shock Tube Experiments and Quantum Chemical Calculations. Differences and Similarities in the Reaction with Ethylene Assa Lifshitz, Carmen Tamburu and Faina Dubnikova pp 10446–10451 DOI: 10.1021/jp905448g

Kinetics of the Gas-Phase Reaction of OH with Chlorobenzene Mikhail G. Bryukov, Vadim D. Knyazev, William M. Gehling, Jr. and Barry Dellinger pp 10452–10459 DOI: 10.1021/jp9049186 Supporting Info

Excited-State-Proton-Transfer-Triggered Fluorescence Resonance Energy Transfer: from 2-Naphthylamine to Phenosafranin Debanjana Ghosh, Debosreeta Bose, Deboleena Sarkar and Nitin Chattopadhyay pp 10460–10465 DOI: 10.1021/jp9054318

Mechanism of Enhanced Electrochemical Oxidation of 2,4-dichlorophenoxyacetic Acid with in situ Microwave Activated Boron-doped Diamond and Platinum Anodes Junxia Gao, Guohua Zhao, Meichuan Liu and Dongming Li pp 10466–10473 DOI: 10.1021/jp9057675

Modeling TNT Ignition Michael L. Hobbs, Michael J. Kaneshige, Don W. Gilbert, Stephen K. Marley and Steven N. Todd pp 10474–10487 DOI: 10.1021/jp906134f

Primary Formation Dynamics of Peroxynitrite Following Photolysis of Nitrate Jan Thøgersen, Ane Gadegaard, Jakob Nielsen, Svend Knak Jensen, Christian Petersen and Søren R. Keiding pp 10488–10494 DOI: 10.1021/jp906354c Supporting Info

Experimental and Theoretical Studies of the Kinetics of the OH + Hydroxyacetone Reaction As a Function of Temperature Munkhbayar Baasandorj, Stephen Griffith, Sebastien Dusanter and Philip S. Stevens pp 10495–10502 DOI: 10.1021/jp904238w Supporting Info

Water Interaction with Laboratory-Simulated Fossil Fuel Combustion Particles O. B. Popovicheva, E. D. Kireeva, N. K. Shonija and T. D. Khokhlova pp 10503–10511 DOI: 10.1021/jp905522s

Optical Absorptivity versus Molecular Composition of Model Organic Aerosol Matter Angela G. Rincn, Marcelo I. Guzmn, M. R. Hoffmann and A. J. Colussi pp 10512–10520 DOI: 10.1021/jp904644n Supporting Info

Electron Delocalization and Charge Transfer in Polypeptide Chains Ye-Fei Wang, Zhang-Yu Yu, Jian Wu and Cheng-Bu Liu pp 10521–10526 DOI: 10.1021/jp9020036

Accurately Reproducing Ab Initio Electrostatic Potentials with Multipoles and Fragmentation Hai-Anh Le, Adrian M. Lee and Ryan P. A. Bettens pp 10527–10533 DOI: 10.1021/jp9025706 Supporting Info

Theoretical Investigation on Triagonal Symmetry Copper Trimers: Magneto-Structural Correlation and Spin Frustration Li-Li Wang, You-Min Sun, Zhang-Yu Yu, Zhong-Nan Qi and Cheng-Bu Liu pp 10534–10539 DOI: 10.1021/jp9045897 Supporting Info

Structural and Vibrational Study of [Mo7O24]6− and [W7O24]6− Blandine Courcot and Adam J. Bridgeman pp 10540–10548 DOI: 10.1021/jp9063438 Supporting Info

Intermolecular Proton Transfer in Microhydrated Guanine−Cytosine Base Pairs: a New Mechanism for Spontaneous Mutation in DNA J. P. Cern-Carrasco, A. Requena and J. Ziga, C. Michaux, E. A. Perpte and D. Jacquemin pp 10549–10556 DOI: 10.1021/jp906551f Supporting Info

Ab Initio Calculations on the Formation and Rearrangement of Spiropentane Barry K. Carpenter, Jiri Pittner and Libor Veis pp 10557–10563 DOI: 10.1021/jp905368b Supporting Info

Performance of Quasi-Degenerate Scaled Opposite Spin Perturbation Corrections to Single Excitation Configuration Interaction for Excited State Structures and Excitation Energies with Application to the Stokes Shift of 9-Methyl-9,10-dihydro-9-silaphenanthrene Young Min Rhee, David Casanova and Martin Head-Gordon pp 10564–10576 DOI: 10.1021/jp903659u

Radical−Molecule Reaction C(3P) + C3H6: Mechanistic Study Yan Li, Hui-ling Liu, Xu-ri Huang, Yan-bo Sun, Zhuo Li and Chia-chung Sun pp 10577–10587 DOI: 10.1021/jp903844p

Comment on “A New Proposal for the Ground State of the FeO− Cluster in the Gas Phase and for the Assignment of Its Photoelectron Spectra” Daniel M. Neumark and W. Carl Lineberger p 10588 DOI: 10.1021/jp906974n

Issue 40

Triplet-State Acid−Base Reactions of 1-Methyl-7-oxyquinolinium in Water Sun-Young Park, Oh-Hoon Kwon, Young-Shin Lee and Du-Jeon Jang pp 10589–10592 DOI: 10.1021/jp907687a Supporting Info

Interpreting the Physical Background of Empirical Solvent Polarity via Photodetachment Spectroscopy of Microsolvated Aromatic Ketyl Anions Toshihiko Maeyama, Keiji Yoshida, Izumi Yagi, Asuka Fujii and Naohiko Mikami pp 10593–10602 DOI: 10.1021/jp901641n Supporting Info

Synergy Effects of Electric and Magnetic Fields on Locally Excited-State Fluorescence of Photoinduced Electron Transfer Systems in a Polymer Film Kamlesh Awasthi, Toshifumi Iimori and Nobuhiro Ohta pp 10603–10609 DOI: 10.1021/jp905579p Supporting Info

Molecular Rotational Excitation by Strong Femtosecond Laser Pulses Chengyin Wu, Guiping Zeng, Hongyan Jiang, Yunan Gao, Nan Xu and Qihuang Gong pp 10610–10618 DOI: 10.1021/jp905743v

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations Luzheng Zhang, Sergey V. Zybin, Adri C. T. van Duin, Siddharth Dasgupta and William A. Goddard, III, Edward M. Kober pp 10619–10640 DOI: 10.1021/jp901353a Supporting Info

Correlation between the Atomic Alignment and the Alignment of XeX* (B, C) Rotation in the Reactions of Oriented Xe (3P2, MJ = 2) + Halogen (X)-Containing Molecules H. Ohoyama, K. Yasuda and T. Kasai pp 10641–10647 DOI: 10.1021/jp906388v

State-to-State Quantum Reactive Scattering Calculations and Rate Constant for Nitrogen Atoms in Collision with NO Radicals at Low Temperatures M. Jorfi and P. Honvault pp 10648–10651 DOI: 10.1021/jp907865a

Density Functional Study of the High-Temperature Oxidation of o-, m- and p-Xylyl Radicals Yoshinori Murakami, Tatsuo Oguchi, Kohtaro Hashimoto and Yoshio Nosaka pp 10652–10666 DOI: 10.1021/jp902204a Supporting Info

An ab Initio/Rice−Ramsperger−Kassel−Marcus Study of the Reactions of Propenols with OH. Mechanism and Kinetics of H Abstraction Channels Chong-Wen Zhou, Alexander M. Mebel and Xiang-Yuan Li pp 10667–10677 DOI: 10.1021/jp903103s Supporting Info

Solvent Dependence of n−π* Absorption in Acetone Indrek Renge pp 10678–10686 DOI: 10.1021/jp9033886

Matrix-Isolation and Ab Initio Study of the HKrCl···HCl Complex Alice Corani, Alexandra Domanskaya, Leonid Khriachtchev, Markku Rsnen and Antti Lignell pp 10687–10692 DOI: 10.1021/jp9044622

Experimental and Theoretical Study of Excited-State Structure and Relaxation Processes of Betaine-30 and of Pyridinium Model Compounds V. Kharlanov and W. Rettig pp 10693–10703 DOI: 10.1021/jp904537k

Primary Kinetic Isotope Effects on Hydride Transfer from Heterocyclic Compounds to NAD+ Analogues Hyun Joo Kil and In-Sook Han Lee pp 10704–10709 DOI: 10.1021/jp905937x

Heat of Formation of the Allyl Ion by TPEPICO Spectroscopy Nicholas S. Shuman, William R. Stevens, Katherine Lower and Tomas Baer pp 10710–10716 DOI: 10.1021/jp906691a

Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based Phosphoramidites by Chiroptical Methods Ondej Julnek, Vladimr Setnika, Natalia Miklov, Martin Putala, Kenneth Ruud and Marie Urbanov pp 10717–10725 DOI: 10.1021/jp906724f Supporting Info

Photoemission and Photoabsorption Spectroscopy of Glycyl-Glycine in the Gas Phase Vitaliy Feyer, Oksana Plekan, Robert Richter, Marcello Coreno, Kevin C. Prince and Vincenzo Carravetta pp 10726–10733 DOI: 10.1021/jp906843j

Computational Study of Cesium Cation Interactions with Neutral and Anionic Compounds Related to Soil Organic Matter Peeter Burk, Jaana Tammiku-Taul, Sven Tamp, Lauri Sikk, Kaido Sillar, Charly Mayeux, Jean-Franois Gal and Pierre-Charles Maria pp 10734–10744 DOI: 10.1021/jp9046243 Supporting Info

Reaction Rate Coefficients of OH Radicals and Cl Atoms with Ethyl Propanoate, n-Propyl Propanoate, Methyl 2-Methylpropanoate, and Ethyl n-Butanoate Pablo M. Cometto, Vronique Dale, Mahmoud Idir, Silvia I. Lane and Abdelwahid Mellouki pp 10745–10752 DOI: 10.1021/jp9061708

Influence of Fluorine Atoms and Aromatic Rings on the Acidity of Ethanol Ramss E. Ramrez, Cirilo Garca-Martnez and Francisco Mndez pp 10753–10758 DOI: 10.1021/jp810475z Supporting Info

Dirichlet Boundary Conditions and Effect of Confinement on Chemical Reactivity U. Sarkar, S. Giri and P. K. Chattaraj pp 10759–10766 DOI: 10.1021/jp902374d Supporting Info

Structure of the Photochemical Reaction Path Populated via Promotion of CF2I2 into Its First Excited State Patrick Z. El-Khoury, Alexander N. Tarnovsky, Igor Schapiro, Mikhail N. Ryazantsev and Massimo Olivucci pp 10767–10771 DOI: 10.1021/jp902873h Supporting Info

Experimental and Theoretical Study of the Structures and Enthalpies of Formation of the Synthetic Reagents 1,3-Thiazolidine-2-thione and 1,3-Oxazolidine-2-thione Mara Victoria Roux, Manuel Temprado, Pilar Jimnez, Concepcin Foces-Foces and Rafael Notario, Archana R. Parameswar, Alexei V. Demchenko and James S. Chickos, Carol A. Deakyne and Alicia K. Ludden, Joel F. Liebman pp 10772–10778 DOI: 10.1021/jp9034216 Supporting Info

Collision-Energy-Resolved Penning Ionization Electron Spectroscopy of Glycine with He(23S) Metastable Atoms: Conformational Isomers in Collisional Ionization Yoshihiro Yamakita and Koichi Ohno pp 10779–10786 DOI: 10.1021/jp9038978 Supporting Info

Computational Study of the Self-Initiation Mechanism in Thermal Polymerization of Methyl Acrylate Sriraj Srinivasan, Myung Won Lee, Michael C. Grady, Masoud Soroush and Andrew M. Rappe pp 10787–10794 DOI: 10.1021/jp904036k Supporting Info

Classical Collision Spectrum of O + CO M. Braunstein and J. W. Duff pp 10795–10802 DOI: 10.1021/jp904055y

Theoretical Assessment of Norfloxacin Redox and Photochemistry Klefah A. K. Musa and Leif A. Eriksson pp 10803–10810 DOI: 10.1021/jp904671s

Effects of Core Distances, Solvent, Ligand, and Level of Theory on the TDDFT Optical Absorption Spectrum of the Thiolate-Protected Au25 Nanoparticle Christine M. Aikens pp 10811–10817 DOI: 10.1021/jp9051853 Supporting Info

Ab Initio and DFT Study of the Conformational Energy Hypersurface of Cyclic Gly-Gly-Gly Rodrigo D. Tosso, Miguel A. Zamora, Fernando D. Suvire and Ricardo D. Enriz pp 10818–10825 DOI: 10.1021/jp905187k

Photophysical Properties of an Alkyne-Bridged Bis(zinc porphyrin)−Perylene Bis(dicarboximide) Derivative Susan A. Odom, Richard F. Kelley, Shino Ohira, Trenton R. Ensley, Chun Huang, Lazaro A. Padilha, Scott Webster, Veaceslav Coropceanu, Stephen Barlow, David J. Hagan, Eric W. Van Stryland, Jean-Luc Brdas, Harry L. Anderson, Michael R. Wasielewski and Seth R. Marder pp 10826–10832 DOI: 10.1021/jp905214g Supporting Info

Theoretical Study of Isomerization Mechanisms in Fluorinated Fullerene Derivatives Stas M. Avdoshenko, Ilya N. Ioffe and Lev N. Sidorov pp 10833–10838 DOI: 10.1021/jp9054507

Structure, Stability, and Thermochemistry of the Fullerene Derivatives C64X6 (X = H, F, Cl) Lei Xu, Xueguang Shao and Wensheng Cai pp 10839–10844 DOI: 10.1021/jp905734n Supporting Info

Mutual Influence of Cyclopentadienyl and Carbonyl Ligands in Cymantrene: QTAIM Study Alexandra O. Borissova, Mikhail Yu. Antipin and Konstantin A. Lyssenko pp 10845–10851 DOI: 10.1021/jp905841r Supporting Info

π-Delocalization in Oligoalkynes Induced by Push−Pull Substituents and 1,3-Conjugation: A Combined 13C NMR and Computational Study Erich Kleinpeter and Andreas Koch pp 10852–10857 DOI: 10.1021/jp905873f Supporting Info

Quantum Mechanical and NMR Studies of Ring Puckering and cis/trans-Rotameric Interconversion in Prolines and Hydroxyprolines Abil E. Aliev, Simrath Bhandal and Denis Courtier-Murias pp 10858–10865 DOI: 10.1021/jp906006w Supporting Info

MCD of Non-Aromatic Cyclic π-Electron Systems. 3. The Perimeter Model for Low-Symmetry “Unaromatic” and “Ambiaromatic” Molecules Derived from 4N-Electron [n]Annulenes Jrg Fleischhauer, Udo Hweler and Josef Michl p 10866 DOI: 10.1021/jp908027x

Issue 41

Examination of DFT and TDDFT Methods I Yi-Gui Wang pp 10867–10872 DOI: 10.1021/jp904007j Supporting Info

Examination of DFT and TDDFT Methods II Yi-Gui Wang pp 10873–10879 DOI: 10.1021/jp9077739 Supporting Info

Silicon Oxide Cluster Formation and Stability in the Laser Ablation of SiO Targets Mara Jadraque, Magna Santos, Lus Daz, Jess lvarez-Ruiz and Margarita Martn pp 10880–10885 DOI: 10.1021/jp906084p

Temperature Dependent Electron Binding in (H2O)8 Marcelo A. Carignano, Anis Mohammad and Sabre Kais pp 10886–10890 DOI: 10.1021/jp901047y

Large Photoinduced Circular Dichroism in Chiral Polyfluorene Girish Lakhwani, Ren A. J. Janssen and Stefan C. J. Meskers pp 10891–10894 DOI: 10.1021/jp9072526

Intra-Complex Energy Transfer of Europium(III) Complexes Containing Anthracene and Phenanthrene Moieties Masahisa Osawa, Mikio Hoshino, Tatsuo Wada, Fumi Hayashi and Shuichi Osanai pp 10895–10902 DOI: 10.1021/jp905160w Supporting Info

Gas-Phase Acidities of Cysteine-Polyalanine Peptides I: A3,4CSH and HSCA3,4 Jianhua Ren, John P. Tan and Robert T. Harper pp 10903–10912 DOI: 10.1021/jp903594a

Experimental and Kinetic Modeling Evidences of a C7H6 Pathway in a Rich Toluene Flame Valry Detilleux and J. Vandooren pp 10913–10922 DOI: 10.1021/jp905954g Supporting Info

Does Tetrahydrofuran Ring Open upon Ionization and Dissociation? A TPES and TPEPICO Investigation Paul M. Mayer, Martyn F. Guest, Louise Cooper, Larisa G. Shpinkova, Emma E. Rennie, David M. P. Holland and David A. Shaw pp 10923–10932 DOI: 10.1021/jp906440p Supporting Info

Exploring 1,2-Hydrogen Shift in Silicon Nanoparticles: Reaction Kinetics from Quantum Chemical Calculations and Derivation of Transition State Group Additivity Database Andrew J. Adamczyk, Marie-Francoise Reyniers, Guy B. Marin and Linda J. Broadbelt pp 10933–10946 DOI: 10.1021/jp9062516 Supporting Info

Theoretical Study of the Jahn−Teller Effect in CH3CN+(2E) and CD3CN+(2E): Multimode Spin-Vibronic Energy Level Calculations Shiyang Zhang and Yuxiang Mo pp 10947–10954 DOI: 10.1021/jp906557n

Experimental and Theoretical Studies of the Reaction of Rh+ with CS2 in the Gas Phase: Thermochemistry of RhS+ and RhCS+ P. B. Armentrout, Ilona Kretzschmar pp 10955–10965 DOI: 10.1021/jp907253r

Liquid−Liquid Phase Separation in Mixed Organic/Inorganic Aerosol Particles V. Gabriela Ciobanu, Claudia Marcolli, Ulrich K. Krieger, Uwe Weers and Thomas Peter pp 10966–10978 DOI: 10.1021/jp905054d

Uptake of NO2 to Deliquesced Dihydroxybenzoate Aerosol Particles Yulia Sosedova, Aurlie Rouvire, Heinz W. Gggeler and Markus Ammann pp 10979–10987 DOI: 10.1021/jp9050462

Cold Incineration of Chlorophenols in Aqueous Solution by Advanced Electrochemical Process Electro-Fenton. Effect of Number and Position of Chlorine Atoms on the Degradation Kinetics Nihal Oturan, Marco Panizza and Mehmet A. Oturan pp 10988–10993 DOI: 10.1021/jp9069674

Electronic Hyperpolarizabilities for Donor−Acceptor Molecules with Long Conjugated Bridges: Calculations versus Experiment Kyrill Yu. Suponitsky, Yi Liao, Artm E. Masunov pp 10994–11001 DOI: 10.1021/jp902293q

Theoretical Insight on the S → O Photoisomerization of DMSO Complexes of Ru(II) Daniel A. Lutterman, Aaron A. Rachford, Jeffrey J. Rack and Claudia Turro pp 11002–11006 DOI: 10.1021/jp903048n Supporting Info

Catalytic and Thermal 1,2-Rearrangement of (α-Mercaptobenzyl)trimethylsilane Jie Zhang, Mengzhong Cui, Shengyu Feng, Xiaomin Sun and Dacheng Feng pp 11007–11014 DOI: 10.1021/jp903646m Supporting Info

Energetic and Structural Study of Diphenylpyridine Isomers Marisa A. A. Rocha, Lgia R. Gomes, John N. Low and Lus M. N. B. F. Santos pp 11015–11027 DOI: 10.1021/jp903792d Supporting Info

Computational Investigation of the Oxidative Deboronation of Boroglycine, H2N−CH2−B(OH)2, Using H2O and H2O2 Joseph D. Larkin, George D. Markham, Matt Milkevitch, Bernard R. Brooks and Charles W. Bock pp 11028–11034 DOI: 10.1021/jp904149w Supporting Info

DFT Study on the Mechanisms of Stereoselective C(2)-Vinylation of 1-Substituted Imidazoles with 3-Phenyl-2-propynenitrile Donghui Wei and Mingsheng Tang pp 11035–11041 DOI: 10.1021/jp9047874 Supporting Info

Thermochemistry of Bithiophenes and Thienyl Radicals. A Calorimetric and Computational Study Manuel A. V. Ribeiro da Silva, Ana Filipa L. O. M. Santos and Jos R. B. Gomes, Mara Victoria Roux, Manuel Temprado, Pilar Jimnez and Rafael Notario pp 11042–11050 DOI: 10.1021/jp905531c Supporting Info

Computational Study on the Stacking Interaction in Catechol Complexes Laura Estvez, Nicols Otero and Ricardo A. Mosquera pp 11051–11058 DOI: 10.1021/jp906045f

Density Functional and ab Initio Investigation of CF2ICF2I and CF2CF2I Radicals in Gas and Solution Phases Joonghan Kim, Sunhong Jun, Jeongho Kim and Hyotcherl Ihee pp 11059–11066 DOI: 10.1021/jp906756u Supporting Info

Theoretical Study of the Primary Processes in the Thermal Decomposition of Hydrazinium Nitroformate Vitaly G. Kiselev and Nina P. Gritsan pp 11067–11074 DOI: 10.1021/jp906853e Supporting Info

Reactions of Ionized Methyl Benzoate with Methyl Isocyanide in the Gas Phase: Nucleophilic Aromatic Substitutions vs Hydrogen Migrations Guy Bouchoux, Robert Flammang, Julien De Winter and Pascal Gerbaux pp 11075–11083 DOI: 10.1021/jp906942e

Nanomagnetic Control of Intersystem Crossing Adam E. Cohen pp 11084–11092 DOI: 10.1021/jp907113p

Comment on “Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory” Michael D. Sevilla pp 11093–11094 DOI: 10.1021/jp908098a

Reply to “Comment on ‘Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory’” Lasse Jensen and Niranjan Govind p 11095 DOI: 10.1021/jp908490z

Microsolvation of Thiosulfuric Acid and of Its Tautomeric Anions [HSSO3]− and [SSO2(OH)]− Studied by B3LYP-PCM and G3X(MP2) Calculations Ralf Steudel and Yana Steudel p 11096 DOI: 10.1021/jp908297n

Issue 42

Titan: A Strangely Familiar World Arthur G. Suits pp 11097–11098 DOI: 10.1021/jp908522j

Gas Phase 11Σu+ ← X1Σg+ Electronic Spectra of Polyacetylenes HC2nH, n = 5−7 Cristina Apetrei, Ramya Nagarajan and John P. Maier pp 11099–11100 DOI: 10.1021/jp902141n

12C/13C Ratio in Ethane on Titan and Implications for Methane’s Replenishment Donald E. Jennings, Paul N. Romani and Gordon L. Bjoraker, Pedro V. Sada, Conor A. Nixon, Allen W. Lunsford, Robert J. Boyle, Brigette E. Hesman, George H. McCabe pp 11101–11106 DOI: 10.1021/jp903637d

Titan’s Ionic Species: Theoretical Treatment of N2H+ and Related Ions V. Brites and M. Hochlaf pp 11107–11111 DOI: 10.1021/jp903701x

A Theoretical Study of the Reaction Mechanism and Product Branching Ratios of C2H + C2H4 and Related Reactions on the C4H5 Potential Energy Surface Sergey P. Krishtal and Alexander M. Mebel, Ralf I. Kaiser pp 11112–11128 DOI: 10.1021/jp904033a

Infrared Spectra of C2H6, C2H4, C2H2, and CO2 Aerosols Potentially Formed in Titan’s Atmosphere Chia C. Wang, Philipp Zielke, mar F. Sigurbjrnsson, C. Ricardo Viteri and Ruth Signorell pp 11129–11137 DOI: 10.1021/jp904106e

Combined Crossed Molecular Beam and Theoretical Studies of the N(2D) + CH4 Reaction and Implications for Atmospheric Models of Titan Nadia Balucani, Astrid Bergeat, Laura Cartechini, Gian Gualberto Volpi and Piergiorgio Casavecchia, Dimitris Skouteris, Marzio Rosi pp 11138–11152 DOI: 10.1021/jp904302g Supporting Info

Reactivity of C2H5+ with Benzene: Formation of Ethylbenzenium Ions and Implications for Titan’s Ionospheric Chemistry Jan abka, Miroslav Polek, Daniela Ascenzi, Paolo Tosi, Jana Roithov and Detlef Schrder pp 11153–11160 DOI: 10.1021/jp905052h

DNA Nucleobase Synthesis at Titan Atmosphere Analog by Soft X-rays Sergio Pilling, Diana P. P. Andrade, lvaro C. Neto, Roberto Rittner and Arnaldo Naves de Brito pp 11161–11166 DOI: 10.1021/jp902824v

Crossed Molecular Beams Study on the Formation of Vinylacetylene in Titan’s Atmosphere Fangtong Zhang, Yong Seol Kim and Ralf I. Kaiser, Sergey P. Krishtal and Alexander M. Mebel pp 11167–11173 DOI: 10.1021/jp9032595

On the State of Water Ice on Saturn’s Moon Titan and Implications to Icy Bodies in the Outer Solar System Weijun Zheng, David Jewitt and Ralf I. Kaiser pp 11174–11181 DOI: 10.1021/jp903817y

UV Photodissociation of Cyanoacetylene: A Combined Ion Imaging and Theoretical Investigation R. Silva, W. K. Gichuhi, V. V. Kislov, A. Landera, A. M. Mebel and A. G. Suits pp 11182–11186 DOI: 10.1021/jp904183a

EUV Photochemical Production of Unsaturated Hydrocarbons: Implications to EUV Photochemistry in Titan and Jovian Planets Hiroshi Imanaka and Mark A. Smith pp 11187–11194 DOI: 10.1021/jp9041952

Chemical Characterization of Titan’s Tholins: Solubility, Morphology and Molecular Structure Revisited N. Carrasco, I. Schmitz-Afonso, J-Y. Bonnet, E. Quirico, R. Thissen, Odile Dutuit, A. Bagag, O. Laprvote, A. Buch, A. Giulani, Gilles Adand, F. Ouni, E. Hadamcik, C. Szopa and G. Cernogora pp 11195–11203 DOI: 10.1021/jp904735q

Growth Of Doubly Ionized C,H,N Compounds in the Presence of Methane Daniela Ascenzi, Jana Roithov, Detlef Schrder, Emilie-Laure Zins and Christian Alcaraz pp 11204–11210 DOI: 10.1021/jp904859g

Laboratory Studies of Molecular Growth in the Titan Ionosphere Roland Thissen, Veronique Vuitton, Panayotis Lavvas, Joel Lemaire, Christophe Dehon, Odile Dutuit, Mark A. Smith, Stefano Turchini, Daniele Catone, Roger V. Yelle, Pascal Pernot, Arpad Somogyi and Marcello Coreno pp 11211–11220 DOI: 10.1021/jp9050353 Supporting Info

Titan’s Carbon Budget and the Case of the Missing Ethane Eric H. Wilson and Sushil K. Atreya pp 11221–11226 DOI: 10.1021/jp905535a

How Measurements of Rate Coefficients at Low Temperature Increase the Predictivity of Photochemical Models of Titan’s Atmosphere E. Hbrard and M. Dobrijevic, P. Pernot, N. Carrasco, A. Bergeat and K. M. Hickson, A. Canosa, S. D. Le Picard and I. R. Sims pp 11227–11237 DOI: 10.1021/jp905524e

Dissociation Energy of the HOOO Radical Mychel E. Varner, Michael E. Harding, Juana Vzquez, Jrgen Gauss and John F. Stanton pp 11238–11241 DOI: 10.1021/jp907262s

Excitation and Emission Properties of Platinum(II) Acetylides at High and Low Concentrations Eirik Glimsdal, Patrick Norman and Mikael Lindgren pp 11242–11249 DOI: 10.1021/jp905437c

Reaction of Protonated Tyrosine with Electronically Excited Singlet Molecular Oxygen (a1Δg): An Experimental and Trajectory Study Yigang Fang and Jianbo Liu pp 11250–11261 DOI: 10.1021/jp905978z

Rotational Structure of a Super-Excited State of the NO Molecule Revealed by OODR-Multiphoton Laser Spectroscopy Yong-Ge Lin, Jorge E. Coln-Garca, Carlos R. Cabrera and Edwin Quiones pp 11262–11265 DOI: 10.1021/jp906188k

Intersystem Crossings of the Triplet and Singlet States in Cobalt and Copper Mononitrosyls Ellie L. Uzunova pp 11266–11272 DOI: 10.1021/jp9069916

Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M3O8 and M3O8− (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations Shenggang Li, Hua-Jin Zhai, Lai-Sheng Wang and David A. Dixon pp 11273–11288 DOI: 10.1021/jp9082008 Supporting Info

Quantum-Mechanical ab Initio Simulation of the Raman and IR Spectra of Fe3Al2Si3O12 Almandine A. M. Ferrari, L. Valenzano, A. Meyer, R. Orlando and R. Dovesi pp 11289–11294 DOI: 10.1021/jp901993e

Temperature Oscillations, Complex Oscillations, and Elimination of Extraordinary Temperature Sensitivity in the Iodate−Sulfite−Thiosulfate Flow System Haimiao Liu, Jingxuan Xie, Ling Yuan and Qingyu Gao pp 11295–11300 DOI: 10.1021/jp906040a

Partial Proton Transfer in the Nitric Acid Trihydrate Complex Galen Sedo, Jamie L. Doran and Kenneth R. Leopold pp 11301–11310 DOI: 10.1021/jp9063033 Supporting Info

Structural Transformations of sVI tert-Butylamine Hydrates to sII Binary Hydrates with Methane Pinnelli S. R. Prasad, Takeshi Sugahara, E. Dendy Sloan, Amadeu K. Sum and Carolyn A. Koh pp 11311–11315 DOI: 10.1021/jp906492j Supporting Info

Hydrogen Bonding Between FNO and H2O: Structure and Energetics Melodie Ting and Nancy J. S. Peters pp 11316–11317 DOI: 10.1021/jp906653q

Photophysics of Soret-Excited Tetrapyrroles in Solution. IV. Radiationless Decay and Triplet−Triplet Annihilation Investigated Using Tetraphenylporphinato Sn(IV) Manisankar Maiti, Brook R. Danger and Ronald P. Steer pp 11318–11326 DOI: 10.1021/jp906966h Supporting Info

Water Vapor Effect on the HNO3 Yield in the HO2 + NO Reaction: Experimental and Theoretical Evidence Nadezhda Butkovskaya, Marie-Thrse Rayez, Jean-Claude Rayez, Alexandre Kukui and Georges Le Bras pp 11327–11342 DOI: 10.1021/jp811428p

Heats of Formation of the H1,2OmSn (m, n = 0−3) Molecules from Electronic Structure Calculations Daniel J. Grant and David A. Dixon, Joseph S. Francisco, David Feller and Kirk A. Peterson pp 11343–11353 DOI: 10.1021/jp905847e Supporting Info

New Type of Dual Solid-State Thermochromism: Modulation of Intramolecular Charge Transfer by Intermolecular π−π Interactions, Kinetic Trapping of the Aci-Nitro Group, and Reversible Molecular Locking Pane Naumov, Sang Cheol Lee, Nobuo Ishizawa, Young Gyu Jeong, Ihn Hee Chung and Shunichi Fukuzumi pp 11354–11366 DOI: 10.1021/jp902517x Supporting Info

Ibuprofen Loading in Surfactant-Templated Silica: Role of the Solvent According to the Polarizable Continuum Model Manuel Fernndez-Nez, David Zorrilla, Antonio Montes and Maria J. Mosquera pp 11367–11375 DOI: 10.1021/jp903895r

Comprehensive DFT and MP2 Level Investigations of Reaction of 2,3-Dihydro-1,5-benzodiazepine-2-thiones with Hydrazine Sergiy I. Okovytyy, Liudmyla K. Sviatenko, Alexandr O. Gaponov, Igor N. Tarabara, Lilija I. Kasyan and Jerzy Leszczynski pp 11376–11381 DOI: 10.1021/jp9047709 Supporting Info

Theoretical Study on the Reaction of Ti+ with Acetone and the Role of Intersystem Crossing Joonghan Kim, Tae Kyu Kim and Hyotcherl Ihee pp 11382–11389 DOI: 10.1021/jp905158j Supporting Info

Comparative Analysis of IR and Vibrational Circular Dichroism Spectra for a Series of Camphor-Related Molecules Sergio Abbate, Luigi Filippo Burgi, Fabrizio Gangemi, Roberto Gangemi, France Lebon, Giovanna Longhi, Vaughan M. Pultz and David A. Lightner pp 11390–11405 DOI: 10.1021/jp905644d Supporting Info

Multipole Model for the Electron Group Functions Method A. L. Tchougreff, A. M. Tokmachev and R. Dronskowski pp 11406–11415 DOI: 10.1021/jp905744z

On the Role of Carbon Radical Insertion Reactions in the Growth of Diamond by Chemical Vapor Deposition Methods James C. Richley, Jeremy N. Harvey and Michael N. R. Ashfold pp 11416–11422 DOI: 10.1021/jp906065v

Computational Calculation of Equilibrium Constants: Addition to Carbonyl Compounds Rafael Gmez-Bombarelli, Marina Gonzlez-Prez, Mara Teresa Prez-Prior, Emilio Calle and Julio Casado pp 11423–11428 DOI: 10.1021/jp907209a Supporting Info

Superhalogen Anions Utilizing Acidic Functional Groups As Ligands Iwona Anusiewicz pp 11429–11434 DOI: 10.1021/jp907246w Supporting Info

Effects of Restricted Rotations and Dynamic Averaging on the Calculated Isotropic Hyperfine Coupling Constants of the bis-Dimethyl and bis-Di(trifluoromethyl) Nitroxide Radicals Saba M. Mattar and Jacob Sanford pp 11435–11442 DOI: 10.1021/jp9076646

Self-Assembly of SbCl3 and 1,4-Dioxane: Cubic Structure Connected by Very Weak Bonds Jeremy Kua, Rowena C. Daly, Keaton M. Tomlin, Adri C. T. van Duin, Thomas B. Brill, Royce W. Beal and Arnold L. Rheingold pp 11443–11453 DOI: 10.1021/jp908205x Supporting Info

Issue 43

A Tribute to Walter Thiel Michael Bhl, Devesh Kumar pp 11455–11456 DOI: 10.1021/jp907271c

Autobiography of Walter Thiel Walter Thiel pp 11457–11464 DOI: 10.1021/jp9086893

Co-workers and Colleagues of Walter Thiel p 11465 DOI: 10.1021/jp9086915

Curriculum Vitae of Walter Thiel p 11466 DOI: 10.1021/jp9086909

Publications of Walter Thiel pp 11467–11482 DOI: 10.1021/jp9086927

Toward a Wave-Function-Based Treatment of Metals: Extrapolation from Finite Clusters Hermann Stoll pp 11483–11486 DOI: 10.1021/jp900955h

Thermal Conductivity of Amorphous Polystyrene in Supercritical Carbon Dioxide Studied by Reverse Nonequilibrium Molecular Dynamics Simulations Elena A. Algaer, Mohammad Alaghemandi, Michael C. Bhm and Florian Mller-Plathe pp 11487–11494 DOI: 10.1021/jp9009492

Implementation of a Hybrid DFT Method for Calculating NMR Shieldings Using Slater-Type Orbitals with Spin−Orbital Coupling Included. Applications to 187Os, 195Pt, and 13C in Heavy-Metal Complexes Mykhaylo Krykunov, Tom Ziegler and Erik van Lenthe pp 11495–11500 DOI: 10.1021/jp901991s

Quantum Tunneling in Testosterone 6β-Hydroxylation by Cytochrome P450: Reaction Dynamics Calculations Employing Multiconfiguration Molecular−Mechanical Potential Energy Surfaces Yan Zhang and Hai Lin pp 11501–11508 DOI: 10.1021/jp901850c Supporting Info

Multiconfiguration Dirac−Hartree−Fock Adjusted Energy-Consistent Pseudopotential for Uranium: Spin−Orbit Configuration Interaction and Fock-Space Coupled-Cluster Study of U4+ and U5+ Anna Weigand, Xiaoyan Cao, Valrie Vallet, Jean-Pierre Flament and Michael Dolg pp 11509–11516 DOI: 10.1021/jp902693b Supporting Info

Ab Initio Thermochemistry with High-Level Isodesmic Corrections: Validation of the ATOMIC Protocol for a Large Set of Compounds with First-Row Atoms (H, C, N, O, F) Dirk Bakowies pp 11517–11534 DOI: 10.1021/jp9027782

Broken Symmetry Approach to Density Functional Calculation of Magnetic Anisotropy or Zero Field Splittings for Multinuclear Complexes with Antiferromagnetic Coupling Christoph van Wllen pp 11535–11540 DOI: 10.1021/jp902823m Supporting Info

Calculation of Electronic g-Tensors using Coupled Cluster Theory Jrgen Gauss, Mihly Kllay and Frank Neese pp 11541–11549 DOI: 10.1021/jp9028535

AM1 Parameters for the Prediction of 1H and 13C NMR Chemical Shifts in Proteins Duane E. Williams, Martin B. Peters, Bing Wang, Adrian E. Roitberg and Kenneth M. Merz, Jr. pp 11550–11559 DOI: 10.1021/jp9028722 Supporting Info

Valence Bond Perturbation Theory. A Valence Bond Method That Incorporates Perturbation Theory Zhenhua Chen, Jinshuai Song, Sason Shaik, Philippe C. Hiberty and Wei Wu pp 11560–11569 DOI: 10.1021/jp903011j

Development of a Nonlinear Classical Polarization Model for Liquid Water and Aqueous Solutions: COS/D Anna-Pitschna E. Kunz and Wilfred F. van Gunsteren pp 11570–11579 DOI: 10.1021/jp903164s

Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method Oliver Marchetti and Hans-Joachim Werner pp 11580–11585 DOI: 10.1021/jp9059467

Oxidative Dehydrogenation of Hydrocarbons by V3O7+ Compared to Other Vanadium Oxide Species Xavier Rozanska and Joachim Sauer pp 11586–11594 DOI: 10.1021/jp9005235 Supporting Info

Broad Substrate Specificity and Catalytic Mechanism of Pseudomonas stutzeri l-Rhamnose Isomerase: Insights from QM/MM Molecular Dynamics Simulations Ruibo Wu, Hujun Xie, Yirong Mo and Zexing Cao pp 11595–11603 DOI: 10.1021/jp901093g Supporting Info

Axial Bonding in Alkylcobalamins: DFT Analysis of the Inverse Versus Normal Trans Influence Jadwiga Kuta, Jochen Wuerges, Lucio Randaccio and Pawel M. Kozlowski pp 11604–11612 DOI: 10.1021/jp901397p Supporting Info

Endohedral Metalloborofullerenes La2@B80 and Sc3N@B80: A Density Functional Theory Prediction Peng Jin, Ce Hao, Zhanxian Gao, Shengbai B. Zhang and Zhongfang Chen pp 11613–11618 DOI: 10.1021/jp9019848 Supporting Info

The Geometry and Electronic Topology of Higher-Order Charged Mbius Annulenes Chaitanya S. Wannere, Henry S. Rzepa, B. Christopher Rinderspacher, Ankan Paul, Charlotte S. M. Allan and Henry F. Schaefer, III, Paul v. R. Schleyer pp 11619–11629 DOI: 10.1021/jp902176a Supporting Info

Density Functional Study of the Ground and Excited State Potential Energy Surfaces of a Light-Driven Rotary Molecular Motor (3R,3′R)-(P,P)-trans-1,1′,2,2′,3,3′,4,4′-Octahydro-3,3′-dimethyl-4,4′-biphenanthrylidene Andranik Kazaryan and Michael Filatov pp 11630–11634 DOI: 10.1021/jp902389j Supporting Info

Quantum Mechanics/Molecular Mechanics Studies on the Sulfoxidation of Dimethyl Sulfide by Compound I and Compound 0 of Cytochrome P450: Which Is the Better Oxidant? Cristina S. Porro, Michael J. Sutcliffe and Sam P. de Visser pp 11635–11642 DOI: 10.1021/jp9023926 Supporting Info

Barrier To Linearity and Anharmonic Force Field of the Ketenyl Radical Andrew C. Simmonett, Nathan J. Stibrich, Brian N. Papas, Henry F. Schaefer, III and Wesley D. Allen pp 11643–11650 DOI: 10.1021/jp9024365 Supporting Info

Comparative Studies of Cation Doping of ZnO with Mn, Fe, and Co Karl Jug and Viatcheslav A. Tikhomirov pp 11651–11655 DOI: 10.1021/jp902532a

Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory Lingchun Song, Jaebeom Han, Yen-lin Lin, Wangshen Xie and Jiali Gao pp 11656–11664 DOI: 10.1021/jp902710a

Bridging Theory with Experiment: A Benchmark Study of Thermally Averaged Structural and Effective Spectroscopic Parameters of the Water Molecule Gbor Czak, Edit Mtyus and Attila G. Csszr pp 11665–11678 DOI: 10.1021/jp902690k

Accurate Coupled Cluster Calculations of the Reaction Barrier Heights of Two CH3• + CH4 Reactions Wim Klopper, Rafał A. Bachorz, David P. Tew, Jorge Aguilera-Iparraguirre, Yannick Carissan and Christof Httig pp 11679–11684 DOI: 10.1021/jp902753s

Color Tuning in Short Wavelength-Sensitive Human and Mouse Visual Pigments: Ab initio Quantum Mechanics/Molecular Mechanics Studies Ahmet Altun, Shozo Yokoyama and Keiji Morokuma pp 11685–11692 DOI: 10.1021/jp902754p

Molecules with All Triple Bonds: OCBBCO, N2BBN2, and [OBBBBO]2− Lucas C. Ducati, Nozomi Takagi and Gernot Frenking pp 11693–11698 DOI: 10.1021/jp902780t

Tabu Search Based Strategies for Conformational Search Svetlana Stepanenko and Bernd Engels pp 11699–11705 DOI: 10.1021/jp9028084 Supporting Info

Kinetic C−H Oxidative Addition vs Thermodynamic C−X Oxidative Addition of Chlorobenzene by a Neutral Rh(I) System. A Density Functional Theory Study Hong Wu and Michael B. Hall pp 11706–11712 DOI: 10.1021/jp902826w Supporting Info

Effect of Porphyrin Ligands on the Regioselective Dehydrogenation versus Epoxidation of Olefins by Oxoiron(IV) Mimics of Cytochrome P450 Devesh Kumar, Laleh Tahsini, Sam P. de Visser, Hye Yeon Kang, Soo Jeong Kim and Wonwoo Nam pp 11713–11722 DOI: 10.1021/jp9028694 Supporting Info

Averaging Semiempirical NMR Chemical Shifts: Dynamic Effects on the Subpicosecond Time Scale Tell Tuttle pp 11723–11733 DOI: 10.1021/jp902875d Supporting Info

A Convergence Study of QM/MM Isomerization Energies with the Selected Size of the QM Region for Peptidic Systems Chris Vanessa Sumowski and Christian Ochsenfeld pp 11734–11741 DOI: 10.1021/jp902876n Supporting Info

Evaluation of Range-Separated Hybrid and Other Density Functional Approaches on Test Sets Relevant for Transition Metal-Based Homogeneous Catalysts Carlos A. Jimnez-Hoyos, Benjamin G. Janesko and Gustavo E. Scuseria pp 11742–11749 DOI: 10.1021/jp902879m Supporting Info

Non-Kekul N-Substituted m-Phenylenes: N-Centered Diradicals versus Zwitterions Shadi Amiri and Peter R. Schreiner pp 11750–11757 DOI: 10.1021/jp9028672 Supporting Info

Vinyl Acetate Synthesis on Homogeneous and Heterogeneous Pd-Based Catalysts: A Theoretical Analysis on the Reaction Mechanisms Jos J. Plata, Mnica Garca-Mota, Ataualpa A. C. Braga, Nria Lpez and Feliu Maseras pp 11758–11762 DOI: 10.1021/jp902929x Supporting Info

Effects of Substrate, Protein Environment, and Proximal Ligand Mutation on Compound I and Compound 0 of Chloroperoxidase Wenzhen Lai, Hui Chen, Kyung-Bin Cho and Sason Shaik pp 11763–11771 DOI: 10.1021/jp902898s Supporting Info

Accurate Potential Energy Surface and Calculated Spectroscopic Properties for CdH2 Isotopomers Peter Sebald, Rainer Oswald and Peter Botschwina, Hermann Stoll, Detlev Figgen pp 11772–11782 DOI: 10.1021/jp9029198 Supporting Info

Challenges in pKa Predictions for Proteins: The case of Asp213 in Human Proteinase 3 Eric Hajjar, Annick Dejaegere and Nathalie Reuter pp 11783–11792 DOI: 10.1021/jp902930u Supporting Info

Do Quantum Mechanical Energies Calculated for Small Models of Protein-Active Sites Converge? LiHong Hu, Jenny Eliasson, Jimmy Heimdal and Ulf Ryde pp 11793–11800 DOI: 10.1021/jp9029024 Supporting Info

Thermochemistry of Pt−Fullerene Complexes: Semiempirical Study Alexander A. Voityuk pp 11801–11808 DOI: 10.1021/jp902926s

Intersystem Crossing and Characterization of Dark States in the Pyrimidine Nucleobases Uracil, Thymine, and 1-Methylthymine Mihajlo Etinski, Timo Fleig and Christel M. Marian pp 11809–11816 DOI: 10.1021/jp902944a Supporting Info

Hydrogen Abstraction by Chlorine Atom from Small Organic Molecules Containing Amino Acid Functionalities: An Assessment of Theoretical Procedures Mark S. Taylor, Sandra A. Ivanic, Geoffrey P. F. Wood, Christopher J. Easton, George B. Bacskay and Leo Radom pp 11817–11832 DOI: 10.1021/jp9029437 Supporting Info

Metal−Phosphine Bond Strengths of the Transition Metals: A Challenge for DFT Yury Minenkov, Giovanni Occhipinti and Vidar R. Jensen pp 11833–11844 DOI: 10.1021/jp902940c Supporting Info

A Variationally Computed T = 300 K Line List for NH3 Sergei N. Yurchenko, Robert J. Barber, Andrey Yachmenev, Walter Thiel, Per Jensen and Jonathan Tennyson pp 11845–11855 DOI: 10.1021/jp9029425 Supporting Info

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations Johannes Kstner, Joanne M. Carr, Thomas W. Keal, Walter Thiel, Adrian Wander and Paul Sherwood pp 11856–11865 DOI: 10.1021/jp9028968

Automatized Parametrization of SCC-DFTB Repulsive Potentials: Application to Hydrocarbons Michael Gaus, Chien-Pin Chou, Henryk Witek and Marcus Elstner pp 11866–11881 DOI: 10.1021/jp902973m Supporting Info

Molecular Mechanism of the Z/E-Photoisomerization of Hemithioindigo Hemistilbene J. Pltner and A. Dreuw pp 11882–11887 DOI: 10.1021/jp903156j

Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study Christian Gossens, Ivano Tavernelli and Ursula Rothlisberger pp 11888–11897 DOI: 10.1021/jp903237w Supporting Info

Local Hybrid Functionals with an Explicit Dependence on Spin Polarization Alexei V. Arbuznikov, Hilke Bahmann and Martin Kaupp pp 11898–11906 DOI: 10.1021/jp903233q

Is the Photoinduced Isomerization in Retinal Protonated Schiff Bases a Single- or Double-Torsional Process? Jaroslaw J. Szymczak, Mario Barbatti and Hans Lischka pp 11907–11918 DOI: 10.1021/jp903329j Supporting Info

Direct Dynamics Study of Hydrogen-Transfer Isomerization of 1-Pentyl and 1-Hexyl Radicals Jingjing Zheng and Donald G. Truhlar pp 11919–11925 DOI: 10.1021/jp903345x Supporting Info

O2 Activation in a Dinuclear Fe(II)/EDTA Complex: Spin Surface Crossing As a Route to Highly Reactive Fe(IV)oxo Species Paola Belanzoni, Leonardo Bernasconi and Evert Jan Baerends pp 11926–11937 DOI: 10.1021/jp9033672

Are Current Semiempirical Methods Better Than Force Fields? A Study from the Thermodynamics Perspective Gustavo de M. Seabra, Ross C. Walker and Adrian E. Roitberg pp 11938–11948 DOI: 10.1021/jp903474v

The Accuracy of Geometries for Iron Porphyrin Complexes from Density Functional Theory Patrik Rydberg and Lars Olsen pp 11949–11953 DOI: 10.1021/jp9035716 Supporting Info

An Approach to Include the Effects of Diffuse Functions in Potential Energy Surface Calculations Xinchuan Huang, David W. Schwenke and Timothy J. Lee pp 11954–11962 DOI: 10.1021/jp9036364

Carbon on Platinum Substrates: From Carbidic to Graphitic Phases on the (111) Surface and on Nanoparticles Francesc Vies, Konstantin M. Neyman and Andreas Grling pp 11963–11973 DOI: 10.1021/jp903653z

Performance of Ab Initio and Density Functional Methods for Conformational Equilibria of CnH2n+2 Alkane Isomers (n = 4−8) David Gruzman, Amir Karton and Jan M. L. Martin pp 11974–11983 DOI: 10.1021/jp903640h Supporting Info

High Level QM/MM Modeling of the Formation of the Tetrahedral Intermediate in the Acylation of Wild Type and K73A Mutant TEM-1 Class A β-Lactamase Johannes C. Hermann, Juliette Pradon, Jeremy N. Harvey and Adrian J. Mulholland pp 11984–11994 DOI: 10.1021/jp9037254

Benchmarking Second Order Methods for the Calculation of Vertical Electronic Excitation Energies: Valence and Rydberg States in Polycyclic Aromatic Hydrocarbons Heidi H. Falden, Kasper R. Falster-Hansen, Keld L. Bak, Sten Rettrup and Stephan P. A. Sauer pp 11995–12012 DOI: 10.1021/jp9037123

Estimating Regio and Stereoselectivity in [4+2] Cycloadditions of Vinyl-Substituted Cyclic Dienes with Maleic Anhydride Gaddamanugu Gayatri and G. Narahari Sastry pp 12013–12021 DOI: 10.1021/jp9038072 Supporting Info

α-CrCl2 under Pressure: Prediction of a Metallic Phase Transition Andreas Hermann and Peter Schwerdtfeger pp 12022–12027 DOI: 10.1021/jp904325v

Parameterization and Validation of Solvation Corrected Atomic Radii Chun-Shan Zuo, Olaf Wiest and Yun-Dong Wu pp 12028–12034 DOI: 10.1021/jp905865g Supporting Info

H/Br Exchange in BBr3 by HSiR3 (R = H, CH3, C2H5): Origin of DFT Failures to Describe a Seemingly Innocuous Reaction Barrier Julia R. Rakow, Sandor Tllmann and Max C. Holthausen pp 12035–12043 DOI: 10.1021/jp906502y Supporting Info

Correction to “Calculated Raman Optical Activity Spectra of 1,6-Anhydro-β-d-glucopyranose” Sandra Luber and Markus Reiher p 12044 DOI: 10.1021/jp9092139

Issue 44

The C7H5 Fulvenallenyl Radical as a Combustion Intermediate: Potential New Pathways to Two- and Three-Ring PAHs Gabriel da Silva and Joseph W. Bozzelli pp 12045–12048 DOI: 10.1021/jp907230b Supporting Info

Effects of Molecule Stabilization Energies on Radical Reactions: G3 and G3(MP2) Model Chemistries Applied to Benzylic Systems Donald W. Rogers, Andreas A. Zavitsas and Nikita Matsunaga pp 12049–12055 DOI: 10.1021/jp902354a Supporting Info

Ionization and Fragmentation of Alkylphenols by 0.8−1.5 μm Femtosecond Laser Pulses Michinori Tanaka, Mariko Kawaji, Tomoyuki Yatsuhashi and Nobuaki Nakashima pp 12056–12062 DOI: 10.1021/jp902557v

Comparative Theoretical Study of Rotamerism and Excited State Intramolecular Proton Transfer of 2-(2′-Hydroxyphenyl)benzimidazole, 2-(2′-Hydroxyphenyl)imidazo[4,5-b]pyridine, 2-(2′-Hydroxyphenyl)imidazo[4,5-c] pyridine and 8-(2′-Hydroxyphenyl)purine Francis A. S. Chipem and G. Krishnamoorthy pp 12063–12070 DOI: 10.1021/jp903535g Supporting Info

Ab initio Investigation of Pt Dimers on Cu(001) Surface George Pal, Georgios Lefkidis and Wolfgang Hbner pp 12071–12078 DOI: 10.1021/jp904133b

Silicon−Bismuth and Germanium−Bismuth Clusters of High Stability Aristides D. Zdetsis pp 12079–12087 DOI: 10.1021/jp905409m

Intersystem Crossing to Excited Triplet State of Aza Analogues of Nucleic Acid Bases in Acetonitrile Takashi Kobayashi, Hikaru Kuramochi, Yosuke Harada, Tadashi Suzuki and Teijiro Ichimura pp 12088–12093 DOI: 10.1021/jp905433s

Reactive Molecular Dynamics of Hypervelocity Collisions of PETN Molecules A. C. Landerville, I. I. Oleynik and C. T. White pp 12094–12104 DOI: 10.1021/jp905969y

Ultrafast Excitation of Molecular Adsorbates on Flash-Heated Gold Surfaces Jeffrey A. Carter, Zhaohui Wang, Hiroki Fujiwara and Dana D. Dlott pp 12105–12114 DOI: 10.1021/jp906082u

Size- and Temperature-Dependent Magnetic Response of Molecular Cage Clusters: Manganese-Doped Tin Clusters Urban Rohrmann, Sascha Schfer and Rolf Schfer pp 12115–12121 DOI: 10.1021/jp906140b

Measurement of Electron−Electron Interactions and Correlations Using Two-Dimensional Electronic Double-Quantum Coherence Spectroscopy Jeongho Kim, Vanessa M. Huxter, Carles Curutchet and Gregory D. Scholes pp 12122–12133 DOI: 10.1021/jp907327m Supporting Info

Infrared Spectroscopy of Phenol−(H2O)n>10: Structural Strains in Hydrogen Bond Networks of Neutral Water Clusters Kenta Mizuse, Toru Hamashima and Asuka Fujii pp 12134–12141 DOI: 10.1021/jp9061187 Supporting Info

Double Orthogonal Sample Design Scheme and Corresponding Basic Patterns in Two-Dimensional Correlation Spectra for Probing Subtle Spectral Variations Caused by Intermolecular Interactions Chengfeng Zhang, Kun Huang, Huizhen Li, Jing Chen, Shaoxuan Liu, Ying Zhao, Dujin Wang, Yizhuang Xu, Jinguang Wu, Isao Noda and Yukihiro Ozaki pp 12142–12156 DOI: 10.1021/jp9005185 Supporting Info

Gas Phase Elimination Kinetics of Methyl Mandelate: Experimental and DFT Studies Alexandra Rotinov, Luz Escalante, Beatriz Ramirez, Desiree Pereira, Tania Crdova and Gabriel Chuchani pp 12157–12162 DOI: 10.1021/jp9046424

Reactions of Group 14 Metal Atoms with Acetylene: A Matrix Isolation Infrared Spectroscopic and Theoretical Study Yun-Lei Teng and Qiang Xu pp 12163–12170 DOI: 10.1021/jp902041f

X-ray Absorption and Emission Spectroscopy of CrIII (Hydr)Oxides: Analysis of the K-Pre-Edge Region Jakob Frommer, Maarten Nachtegaal, Izabela Czekaj, Tsu-Chien Weng and Ruben Kretzschmar pp 12171–12178 DOI: 10.1021/jp902604p Supporting Info

Circular Dichroism of Chiral 1,8,15,22-Tetra(alkoxyl)phthalocyaninato Lead and Yttrium Complexes: Time-Dependent Density Functional Theory Calculations Yuexing Zhang and Jianzhuang Jiang pp 12179–12186 DOI: 10.1021/jp903014s Supporting Info

500 nm System of RbCs: Assignments and Intensity Anomalies Yonghoon Lee, Youngjee Yoon, Sungyul Lee and Bongsoo Kim pp 12187–12192 DOI: 10.1021/jp904927u Supporting Info

Pulse Radiolysis Studies on the Temperature-Dependent Spectrum and the Time-Dependent Yield of Solvated Electron in Propane-1,2,3-triol Mingzhang Lin, Haiying Fu, Isabelle Lampre, Vincent de Waele, Yusa Muroya, Yu Yan, Shinichi Yamashita, Yosuke Katsumura and Mehran Mostafavi pp 12193–12198 DOI: 10.1021/jp905199d

Kinetic Study of the 2-Naphthyl (C10H7) Radical Reaction with C2H2 J. Park, Hue M. T. Nguyen, Z. F. Xu and M. C. Lin pp 12199–12206 DOI: 10.1021/jp905854c Supporting Info

Dielectric Relaxation in Dimethyl Sulfoxide/Water Mixtures Studied by Microwave Dielectric Relaxation Spectroscopy Zijie Lu, Evangelos Manias, Digby D. Macdonald and Michael Lanagan pp 12207–12214 DOI: 10.1021/jp9059246

Time-Resolved Resonance Raman Study of the Effect of pH on the Photoreactions of 3-Benzoylpyridine in Aqueous Solution Ming-De Li, Yong Du, Chi Shun Yeung and David Lee Phillips pp 12215–12224 DOI: 10.1021/jp905984w Supporting Info

Mass-Dependent and Mass-Independent Isotope Effects of Zinc in a Redox Reaction Toshiyuki Fujii, Frdric Moynier, Akihiro Uehara, Minori Abe, Qing-Zhu Yin, Takayuki Nagai and Hajimu Yamana pp 12225–12232 DOI: 10.1021/jp904882d

The Chemistry of Drying an Aqueous Solution of Salts Norimichi Takenaka, Kayoko Takayama, Naofumi Ojiro, Wataru Shimazaki, Kingo Ohira, Hiroyuki Soda, Takahiko Suzue, Yasuhiro Sadanaga, Hiroshi Bandow and Yasuaki Maeda pp 12233–12242 DOI: 10.1021/jp9054395 Supporting Info

Decolorization of Dye Pollutions by Manganese Complexes with Rigid Cross-Bridged Cyclam Ligands and Its Mechanistic Investigations Aihua Xu, Hui Xiong and Guochuan Yin pp 12243–12248 DOI: 10.1021/jp9060335 Supporting Info

Prediction of Iron-Isotope Fractionation Between Hematite (α-Fe2O3) and Ferric and Ferrous Iron in Aqueous Solution from Density Functional Theory James R. Rustad and David A. Dixon pp 12249–12255 DOI: 10.1021/jp9065373 Supporting Info

Predicting Adsorption of Organic Chemicals at the Air−Water Interface Kai-Uwe Goss pp 12256–12259 DOI: 10.1021/jp907347p Supporting Info

Stepwise Hydration of Protonated Carbonic Acid: A Theoretical Study M. Prakash, V. Subramanian and Shridhar R. Gadre pp 12260–12275 DOI: 10.1021/jp904576u Supporting Info

Relativistic Interactions in the Radical Pair Model of Magnetic Field Sense in CRY-1 Protein of Arabidopsis thaliana Artur F. Izmaylov and John C. Tully, Michael J. Frisch pp 12276–12284 DOI: 10.1021/jp900357f

Vibration−Rotation−Tunneling Levels of the Water Dimer from an ab Initio Potential Surface with Flexible Monomers Claude Leforestier, Rob van Harrevelt and Ad van der Avoird pp 12285–12294 DOI: 10.1021/jp9020257

Theoretical Study of Nonlinear Optical Properties of “Parallel Connection” Chromophores Containing Parallel Nonconjugated D-π-A units Chao-Zhi Zhang, Hui Cao, Chan Im and Guo-Yuan Lu pp 12295–12303 DOI: 10.1021/jp904220t

Aromaticity Changes along the Lowest-Triplet-State Path for C═C Bond Rotation of Annulenyl-Substituted Olefins Probed by the Electron Localization Function Sbastien Villaume and Henrik Ottosson pp 12304–12310 DOI: 10.1021/jp904335j Supporting Info

Ab Initio Molecular Orbital Study of the Insertion of H2 into POSS Compounds 2: The Substituent Effect and Larger Cages Takako Kudo pp 12311–12321 DOI: 10.1021/jp904488s Supporting Info

Toward a Combined DFT/QTAIM Description of Agostic Bonds: The Critical Case of a Nb(III) Complex Vincent Tognetti, Laurent Joubert, Pietro Cortona and Carlo Adamo pp 12322–12327 DOI: 10.1021/jp9045534

Mass-Analyzed Threshold Ionization Spectroscopy of 2-Phenylethanol: Probing of Conformational Changes Caused by Ionization S. Georgiev, R. Karaminkov, S. Chervenkov, V. Delchev and H. J. Neusser pp 12328–12336 DOI: 10.1021/jp908045k

Comment on “Assessing the Efficacy of Nonsteroidal Anti-Inflammatory Drugs Through the Quantum Computation of Molecular Ionization Energies” Ren V. Bensasson, Gaston Berthier, Vincent Zoote pp 12337–12338 DOI: 10.1021/jp9074652 Supporting Info

Issue 45

Tribute to Russell M. Pitzer Isaiah Shavitt pp 12339–12342 DOI: 10.1021/jp9085393

Autobiography of Russell M. Pitzer Russell M. Pitzer pp 12343–12345 DOI: 10.1021/jp9085377

Graduate Students and Postdoctoral Associates of Russell M. Pitzer p 12346 DOI: 10.1021/jp908538a

Publications of Russell M. Pitzer pp 12347–12352 DOI: 10.1021/jp909210e

On the Ionization Energy of HfO Hermann Stoll, Kirk A. Peterson, Jeremy M. Merritt and Michael C. Heaven pp 12353–12355 DOI: 10.1021/jp904936x

Resonant X-ray Enhancement of the Auger Effect in High-Z Atoms, Molecules, and Nanoparticles: Potential Biomedical Applications Anil K. Pradhan, Sultana N. Nahar, Maximiliano Montenegro, Yan Yu, H. L. Zhang, Chiranjib Sur, Michael Mrozik and Russell M. Pitzer pp 12356–12363 DOI: 10.1021/jp904977z

Monte Carlo Simulations and Atomic Calculations for Auger Processes in Biomedical Nanotheranostics Maximiliano Montenegro, Sultana N. Nahar, Anil K. Pradhan, Ke Huang and Yan Yu pp 12364–12369 DOI: 10.1021/jp905323y

Combustion Pathways of the Alkylated Heteroaromatics: Bond Dissociation Enthalpies and Alkyl Group Fragmentations Carrigan J. Hayes and Christopher M. Hadad pp 12370–12379 DOI: 10.1021/jp809356y Supporting Info

AunHgm Clusters: Mercury Aurides, Gold Amalgams, or van der Waals Aggregates? Patryk Zaleski-Ejgierd and Pekka Pyykk pp 12380–12385 DOI: 10.1021/jp810423j

Koopmans’ Theorem in the Restricted Open-Shell Hartree−Fock Method. 1. A Variational Approach Boris N. Plakhutin and Ernest R. Davidson pp 12386–12395 DOI: 10.1021/jp9002593

Solvatochromic Shifts of Uracil and Cytosine Using a Combined Multireference Configuration Interaction/Molecular Dynamics Approach and the Fragment Molecular Orbital Method Kurt A. Kistler and Spiridoula Matsika pp 12396–12403 DOI: 10.1021/jp901601u

Ab Initio Characterization of C6 H. Mass and M. L. Senent pp 12404–12410 DOI: 10.1021/jp902083c

A Systematic Comparison of Second-Order Polarization Propagator Approximation and Equation-of-Motion Coupled Cluster Singles and Doubles C−C, C−N, N−N, C−H, and N−H Spin−Spin Coupling Constants Janet E. Del Bene, Ibon Alkorta and Jos Elguero pp 12411–12420 DOI: 10.1021/jp902089g Supporting Info

Electronic Structure and Chemical Bonding in the Lowest Electronic States of TcN Antonio Carlos Borin and Joo Paulo Gobbo pp 12421–12426 DOI: 10.1021/jp902545h

The Unusual Solid-State Structure of Mercury Oxide: Relativistic Density Functional Calculations for the Group 12 Oxides ZnO, CdO, and HgO Susan Biering, Andreas Hermann, Jrgen Furthmller and P. Schwerdtfeger pp 12427–12432 DOI: 10.1021/jp9025915

Site Disorder in Ice VII Arising from Hydrogen Bond Fluctuations Chris Knight and Sherwin J. Singer pp 12433–12438 DOI: 10.1021/jp902863k

The Hydrolysis Activity of Adenosine Triphosphate in Myosin: A Theoretical Analysis of Anomeric Effects and the Nature of the Transition State Yang Yang and Qiang Cui pp 12439–12446 DOI: 10.1021/jp902949f Supporting Info

High-Accuracy Extrapolated ab Initio Thermochemistry of the Propargyl Radical and the Singlet C3H2 Carbenes Juana Vzquez, Michael E. Harding, Jrgen Gauss and John F. Stanton pp 12447–12453 DOI: 10.1021/jp9029908

Improved Embedding Ab Initio Model Potentials for Embedded Cluster Calculations Jos Luis Pascual, Nomi Barros, Zoila Barandiarn and Luis Seijo pp 12454–12460 DOI: 10.1021/jp9030199

On the Validity of the Born−Oppenheimer Separation and the Accuracy of Diagonal Corrections in Anharmonic Molecular Vibrations So Hirata and Edward B. Miller, Yu-ya Ohnishi, Kiyoshi Yagi pp 12461–12469 DOI: 10.1021/jp903375d

Dimetallocene Carbonyls of the Third-Row Transition Metals: The Quest for High-Order Metal−Metal Multiple Bonds Bing Xu, Qian-Shu Li, Yaoming Xie, R. Bruce King and Henry F. Schaefer, III pp 12470–12477 DOI: 10.1021/jp903467q Supporting Info

Energy-Consistent Pseudopotentials for the 5d Elements—Benchmark Calculations for Oxides, Nitrides, and Pt2 Benjamin Spohn, Erich Goll and Hermann Stoll, Detlev Figgen, Kirk A. Peterson pp 12478–12484 DOI: 10.1021/jp903543f

Solvent Effects in Chemical Processes. Water-Assisted Proton Transfer Reaction of Pterin in Aqueous Environment Paula Jaramillo, Kaline Coutinho and Sylvio Canuto pp 12485–12495 DOI: 10.1021/jp903638n

Structure and Dynamics of the UO22+ Ion in Aqueous Solution: An Ab Initio QMCF MD Study Robert J. Frick, Thomas S. Hofer, Andreas B. Pribil, Bernhard R. Randolf and Bernd M. Rode pp 12496–12503 DOI: 10.1021/jp903750r

Benchmarking Electronic Structure Calculations on the Bare UO22+ Ion: How Different are Single and Multireference Electron Correlation Methods? Florent Ral, Andr Severo Pereira Gomes, Lucas Visscher, Valrie Vallet and Ephraim Eliav pp 12504–12511 DOI: 10.1021/jp903758c

Spectroscopic Properties and Potential Energy Surfaces for Curium Hydrides: CmH2, CmH2+, CmH, and CmH+ K. Balasubramanian and Zhiji Cao pp 12512–12524 DOI: 10.1021/jp903795q

Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives George Schoendorff, Theresa L. Windus and Wibe A. de Jong pp 12525–12531 DOI: 10.1021/jp9038623 Supporting Info

Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)−Polypyridine Complexes Elena Jakubikova, Robert C. Snoeberger III, Victor S. Batista, Richard L. Martin and Enrique R. Batista pp 12532–12540 DOI: 10.1021/jp903966n

Chemical Bonding in the N2 Molecule and the Role of the Quantum Mechanical Interference Effect Thiago Messias Cardozo and Marco Antonio Chaer Nascimento pp 12541–12548 DOI: 10.1021/jp903963h Supporting Info

Relativistic Coupled Cluster (RCC) Computation of the Electric Dipole Moment Enhancement Factor of Francium Due to the Violation of Time Reversal Symmetry Debashis Mukherjee, B. K. Sahoo, H. S. Nataraj and B. P. Das pp 12549–12557 DOI: 10.1021/jp904020s

Optical Spectroscopic Studies of Mononitrated Benzo[a]pyrenes Shubham Vyas, Kefa K. Onchoke, Cheruvallil S. Rajesh, Christopher M. Hadad and Prabir K. Dutta pp 12558–12565 DOI: 10.1021/jp904234q Supporting Info

Matrix Infrared Spectroscopic and Computational Investigation of Late Lanthanide Metal Hydride Species MHx(H2)y (M = Tb−Lu, x = 1−4, y = 0−3) Xuefeng Wang, Lester Andrews, Ivan Infante and Laura Gagliardi pp 12566–12572 DOI: 10.1021/jp9043754 Supporting Info

Accurate Relativistic Small-Core Pseudopotentials for Actinides. Energy Adjustment for Uranium and First Applications to Uranium Hydride Michael Dolg and Xiaoyan Cao pp 12573–12581 DOI: 10.1021/jp9044594 Supporting Info

Study of the Mechanism of the N−CO Photodissociation in N,N-Dimethylformamide by Direct Trajectory Surface Hopping Simulations Mirjana Eckert-Maksi and Ivana Antol pp 12582–12590 DOI: 10.1021/jp9046177 Supporting Info

Energy Gaps in the 4f135d1 Manifold and Multiple Spontaneous Emissions in Yb2+-Doped CsCaBr3 Goar Snchez-Sanz, Luis Seijo and Zoila Barandiarn pp 12591–12598 DOI: 10.1021/jp904868b

Gas-Phase Energetics of Actinide Oxides: An Assessment of Neutral and Cationic Monoxides and Dioxides from Thorium to Curium Joaquim Maralo and John K. Gibson pp 12599–12606 DOI: 10.1021/jp904862a Supporting Info

Four-Component Relativistic Coupled Cluster and Configuration Interaction Calculations on the Ground and Excited States of the RbYb Molecule Lasse Kragh Sørensen, Stefan Knecht, Timo Fleig and Christel M. Marian pp 12607–12614 DOI: 10.1021/jp904914m

Theoretical Study on the f−f Transition Intensities of Lanthanide Trihalide Systems Miho Hatanaka and Satoshi Yabushita pp 12615–12625 DOI: 10.1021/jp9049507

Assessment of the Accuracy of Shape-Consistent Relativistic Effective Core Potentials Using Multireference Spin−Orbit Configuration Interaction Singles and Doubles Calculations of the Ground and Low-Lying Excited States of U4+ and U5+ Eric V. Beck, Scott R. Brozell, Jean-Philippe Blaudeau, Larry W. Burggraf and Russell M. Pitzer pp 12626–12631 DOI: 10.1021/jp9049846 Supporting Info

Configurations of Equivalent Electrons Peter R. Taylor pp 12632–12637 DOI: 10.1021/jp905003v

Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements Kenneth G. Dyall pp 12638–12644 DOI: 10.1021/jp905057q Supporting Info

Bonding in ClFn (n = 1−7) Molecules: Further Insight into the Electronic Structure of Hypervalent Molecules and Recoupled Pair Bonds Lina Chen, David E. Woon and Thom H. Dunning, Jr. pp 12645–12654 DOI: 10.1021/jp905064v

Interactions of Dimethylsulfoxide with a Dipalmitoylphosphatidylcholine Monolayer Studied by Vibrational Sum Frequency Generation Xiangke Chen and Heather C. Allen pp 12655–12662 DOI: 10.1021/jp905066w

O(3P) + C2H4 Potential Energy Surface: Study at the Multireference Level Aaron C. West, Joshua S. Kretchmer, Bernhard Sellner, Kyoyeon Park, William L. Hase, Hans Lischka and Theresa L. Windus pp 12663–12674 DOI: 10.1021/jp905070z Supporting Info

Theoretical Study on the Reaction of Ground State Cyano Radical with Propylene in Titan’s Atmosphere C. H. Huang, R. I. Kaiser and A. H. H. Chang pp 12675–12685 DOI: 10.1021/jp905081u Supporting Info

Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State Jaroslaw J. Szymczak, Mario Barbatti, Jason T. Soo Hoo, Jaclyn A. Adkins, Theresa L. Windus, Dana Nachtigallov and Hans Lischka pp 12686–12693 DOI: 10.1021/jp905085x Supporting Info

Identifying the Molecular Origin of Global Warming Partha P. Bera, Joseph S. Francisco and Timothy J. Lee pp 12694–12699 DOI: 10.1021/jp905097g

Nonadiabatic Dynamics within Time-Dependent Density Functional Tight Binding Method Roland Mitri, Ute Werner, Matthias Wohlgemuth, Gotthard Seifert and Vlasta Bonai-Kouteck pp 12700–12705 DOI: 10.1021/jp905600w

Diffusion Monte Carlo Approaches for Evaluating Rotationally Excited States of Symmetric Top Molecules: Application to H3O+ and D3O+ Andrew S. Petit and Anne B. McCoy pp 12706–12714 DOI: 10.1021/jp905098k

Performance Optimization of Tensor Contraction Expressions for Many-Body Methods in Quantum Chemistry Albert Hartono, Qingda Lu, Thomas Henretty, Sriram Krishnamoorthy, Huaijian Zhang, Gerald Baumgartner, David E. Bernholdt, Marcel Nooijen, Russell Pitzer, J. Ramanujam and P. Sadayappan pp 12715–12723 DOI: 10.1021/jp9051215

Electronic Spectroscopy of UO2Cl2 Isolated in Solid Ar Jin Jin, Raj Gondalia and Michael C. Heaven pp 12724–12728 DOI: 10.1021/jp9052133

Large-Scale Parallel Uncontracted Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited Thomas Mller pp 12729–12740 DOI: 10.1021/jp905254u

Evaluation of the Spin−Orbit Interaction within the Graphically Contracted Function Method Scott R. Brozell and Ron Shepard pp 12741–12747 DOI: 10.1021/jp9059032

Solvent Effects in Chemical Processes. Water-Assisted Proton Transfer Reaction of Pterin in Aqueous Environment Paula Jaramillo, Kaline Coutinho and Sylvio Canuto p 12748 DOI: 10.1021/jp9092783

Issue 46

Optimizing Conical Intersections by Spin−Flip Density Functional Theory: Application to Ethylene Noriyuki Minezawa and Mark S. Gordon pp 12749–12753 DOI: 10.1021/jp908032x Supporting Info

Photophysical Properties and Singlet Oxygen Production by Ruthenium(II) Complexes of Benzo[i]dipyrido[3,2-a:2′,3′-c]phenazine: Spectroscopic and TD-DFT Study Simon P. Foxon, Mohammed A. H. Alamiry, Mike G. Walker, Anthony J. H. M. Meijer, Igor V. Sazanovich, Julia A. Weinstein and James A. Thomas pp 12754–12762 DOI: 10.1021/jp906716g Supporting Info

Nature of the N−H···S Hydrogen Bond Himansu S. Biswal and Sanjay Wategaonkar pp 12763–12773 DOI: 10.1021/jp907658w

Sulfur, Not Too Far Behind O, N, and C: SH···π Hydrogen Bond Himansu S. Biswal and Sanjay Wategaonkar pp 12774–12782 DOI: 10.1021/jp907747w

Chemical Equilibrium Probed by Two-Dimensional IR Spectroscopy: Hydrogen Bond Dynamics of Methyl Acetate in Water Marco Candelaresi, Marco Pagliai, Manuela Lima and Roberto Righini pp 12783–12790 DOI: 10.1021/jp906072w

Metal Speciation Dynamics in Dispersions of Soft Colloidal Ligand Particles under Steady-State Laminar Flow Condition Jrme F. L. Duval and Shizhi Qian pp 12791–12804 DOI: 10.1021/jp9068976 Supporting Info

Structure of Large Nitrate−Water Clusters at Ambient Temperatures: Simulations with Effective Fragment Potentials and Force Fields with Implications for Atmospheric Chemistry Yifat Miller, Jennie L. Thomas, Daniel D. Kemp, Barbara J. Finlayson-Pitts, Mark S. Gordon, Douglas J. Tobias and R. Benny Gerber pp 12805–12814 DOI: 10.1021/jp9070339

Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer Benjamin G. Levine and Todd J. Martnez pp 12815–12824 DOI: 10.1021/jp907111u Supporting Info

Theoretical Study on the Predissociation Mechanism of CO2+ (C 2Σg+) Qingyong Meng, Ming-Bao Huang and Hai-Bo Chang pp 12825–12830 DOI: 10.1021/jp907351s

Steady-State, One-, and Two-Color Laser Flash Photolysis Studies of α-Bond Cleavage of S-Acyl-4-phenylthiophenols in Solution Minoru Yamaji, Franciszek Kazmierczak and Branislaw Marciniak pp 12831–12837 DOI: 10.1021/jp9074459 Supporting Info

Vibrational Dynamics of LiBH4 by Infrared Pump−Probe and 2D Spectroscopy Esben Ravn Andresen, Robin Gremaud, Andreas Borgschulte, Anibal Javier Ramirez-Cuesta, Andreas Zttel and Peter Hamm pp 12838–12846 DOI: 10.1021/jp907746z

Vibrationally Resolved Absorption and Emission Spectra of Rubrene Multichromophores: Temperature and Aggregation Effects Fang Gao and Wan Zhen Liang, Yang Zhao pp 12847–12856 DOI: 10.1021/jp904105p

Gas-Phase Infrared Spectra of Vinyl Selenol and Vinyl Tellurol Abdessamad Benidar, Brahim Khater and Jean-Claude Guillemin, Jos A. Gmez and Manuel Yñez pp 12857–12863 DOI: 10.1021/jp906075j Supporting Info

Indirect Detection via Spin-1/2 Nuclei in Solid State NMR Spectroscopy: Application to the Observation of Proximities between Protons and Quadrupolar Nuclei Olivier Lafon, Qiang Wang, Bingwen Hu, Filipe Vasconcelos, Julien Trbosc, Sylvain Cristol, Feng Deng and Jean-Paul Amoureux pp 12864–12878 DOI: 10.1021/jp906099k Supporting Info

Kinetic Features of Metal Complexes with Polysaccharide Colloids: Impact of Ionic Strength Elise Rotureau and Herman P. van Leeuwen pp 12879–12884 DOI: 10.1021/jp906208a

Effect of Different Alkyl Groups at the N-Position on the Luminescence of Carbazole-Based β-Diketonate Europium(III) Complexes Pei He, Huihui Wang, Shenggui Liu, Jianxin Shi, Gang Wang and Menglian Gong pp 12885–12890 DOI: 10.1021/jp908416q

Spectroscopic Investigations of Core-Based, Randomly Hyperbranched Polymers and Comparison with their Dendrimeric Counterparts Katrina K. Kline and Sheryl A. Tucker pp 12891–12897 DOI: 10.1021/jp906609e

Generalized Indirect Covariance NMR Formalism for Establishment of Multidimensional Spin Correlations David A. Snyder and Rafael Brschweiler pp 12898–12903 DOI: 10.1021/jp9070168

Synthesis and Microwave Spectrum of (2-Chloroethyl)phosphine (ClCH2CH2PH2) Harald Møllendal, Alexey Konovalov and Jean-Claude Guillemin pp 12904–12910 DOI: 10.1021/jp907199h Supporting Info

Distinguishing Tunneling Pathways for Two Chiral Conformer Pairs of 1,3-Propanediol from the Microwave Spectrum D. F. Plusquellic, F. J. Lovas, Brooks H. Pate, Justin L. Neill, Matthew T. Muckle and Anthony J. Remijan pp 12911–12918 DOI: 10.1021/jp907564y Supporting Info

Hydrogen Peroxide Decomposition Rate: A Shock Tube Study Using Tunable Laser Absorption of H2O near 2.5 μm Zekai Hong, Aamir Farooq, Ethan A. Barbour, David F. Davidson and Ronald K. Hanson pp 12919–12925 DOI: 10.1021/jp907219f

Infrared Spectra of the Chloromethyl and Bromomethyl Cations in Solid Argon Renhu Ma, Mohua Chen and Mingfei Zhou pp 12926–12931 DOI: 10.1021/jp9084266

Ab Initio and RRKM Study of the Reaction of ClO with HOCO Radicals Hua-Gen Yu and Joseph S. Francisco pp 12932–12941 DOI: 10.1021/jp9040088 Supporting Info

A Kinetic Study of the Reaction of OH with Xylenes Using the Relative Rate/Discharge Flow/Mass Spectrometry Technique Deepali Mehta, Andrew Nguyen, Anthony Montenegro and Zhuangjie Li pp 12942–12951 DOI: 10.1021/jp905074j

Study of the Isomers of Isoelectronic C4, (C3B)−, and (C3N)+: Rearrangements through Cyclic Isomers Tianfang Wang, Mark A. Buntine and John H. Bowie pp 12952–12960 DOI: 10.1021/jp907484z Supporting Info

A Theoretical Investigation on the Kinetics and Mechanism of the Reaction of Amidogen with Hydroxyl Radical S. Hosein Mousavipour, Fatemeh Pirhadi and Arezoo HabibAgahi pp 12961–12971 DOI: 10.1021/jp905197h

Gas-Phase Brønsted Superacidity of Some Derivatives of Monocarba-closo-Borates: a Computational Study Lauri Lipping, Ivo Leito, Ivar Koppel and Ilmar A. Koppel pp 12972–12978 DOI: 10.1021/jp905449k Supporting Info

Quantum Chemical Calculation of Type-1 Cu Reduction Potential: Ligand Interaction and Solvation Effect Dejun Si and Hui Li pp 12979–12987 DOI: 10.1021/jp905825q

Energetic Studies and Phase Diagram of Thioxanthene Vera L. S. Freitas, Manuel J. S. Monte, Lus M. N. B. F. Santos, Jos R. B. Gomes and Maria D. M. C. Ribeiro da Silva pp 12988–12994 DOI: 10.1021/jp906413y Supporting Info

Structural and Electronic Properties of Amino Acid Based Ionic Liquids: A Theoretical Study Yang Wu and Tiantian Zhang pp 12995–13003 DOI: 10.1021/jp906465h Supporting Info

Spectral Properties of Spirooxazine Photochromes: TD-DFT Insights Aurlie Perrier, Franois Maurel, Eric A. Perpte, Valrie Wathelet and Denis Jacquemin pp 13004–13012 DOI: 10.1021/jp906936p Supporting Info

Examination of Phencyclidine Hydrochloride via Cryogenic Terahertz Spectroscopy, Solid-State Density Functional Theory, and X-ray Diffraction Patrick M. Hakey, Matthew R. Hudson, Damian G. Allis, Wayne Ouellette and Timothy M. Korter pp 13013–13022 DOI: 10.1021/jp907083u Supporting Info

Calculation of the Redox Properties of Aromatics and Prediction of Their Coupling Mechanism and Oligomer Redox Properties John B. Henry and Andrew R. Mount pp 13023–13028 DOI: 10.1021/jp907792b Supporting Info

Conformational and Structural Determination of F2NC(O)F and F2NC(O)NCO. A Joint Experimental and Theoretical Study Mauricio F. Erben, Juan M. Padr, Helge Willner and Carlos O. Della Vdova pp 13029–13035 DOI: 10.1021/jp907827q

Acid Dissociation Constants of Melamine Derivatives from Density Functional Theory Calculations Yun Hee Jang, Sungu Hwang, Seo Bong Chang, Jamin Ku and Doo Soo Chung pp 13036–13040 DOI: 10.1021/jp9053583 Supporting Info

Theoretical Investigation of the Reaction between Carbonyl Oxides and Ammonia Solvejg Jørgensen and Allan Gross p 13041 DOI: 10.1021/jp909747v

Coherent Multidimensional Vibrational Spectroscopy of Representative N-Alkanes Nathan A. Mathew, Mark A. Rickard, Kathryn M. Kornau, Andrei V. Pakoulev, Stephen B. Block, Lena A. Yurs and John C. Wright p 13042 DOI: 10.1021/jp909831d

Issue 47

Preface to the Robert W. Field Festschrift David M. Jonas, Patrick H. Vaccaro pp 13043–13044 DOI: 10.1021/jp909321b

Autobiography of Robert W. Field Robert W. Field pp 13045–13056 DOI: 10.1021/jp909444e

Colleagues of Robert W. Field pp 13057–13062 DOI: 10.1021/jp909313k

Academic Background and Professional Appointments of Robert W. Field p 13063 DOI: 10.1021/jp909315f

Awards and Honors of Robert W. Field p 13064 DOI: 10.1021/jp9093194

Publications of Robert W. Field pp 13065–13075 DOI: 10.1021/jp909075w

Microwave Spectrum of the Argon−Tropolone van der Waals Complex Wei Lin, Wallace C. Pringle, Stewart E. Novick and Thomas A. Blake pp 13076–13080 DOI: 10.1021/jp901086a

Predissociation Mechanism and Dynamics of HCP Masahito Namai, Toshiyuki Sasaki, Haruki Ishikawa, Hiromi Morikuni and Naohiko Mikami pp 13081–13088 DOI: 10.1021/jp900450t

Experimental Line Parameters of the b1Σg+ ← X3Σg− Band of Oxygen Isotopologues at 760 nm Using Frequency-Stabilized Cavity Ring-Down Spectroscopy David J. Robichaud, Laurence Y. Yeung, David A. Long and Mitchio Okumura, Daniel K. Havey and Joseph T. Hodges, Charles E. Miller and Linda R. Brown pp 13089–13099 DOI: 10.1021/jp901127h

Rotational Contour Analysis of Jet-Cooled Methyl Hydroperoxide Action Spectra in the Region of the 2νOH and 3νOH Bands Jamie Matthews and Amitabha Sinha pp 13100–13112 DOI: 10.1021/jp902146z

A Modified Four-State Model for the “Dual Fluorescence” of N6,N6-Dimethyladenine Derived from Femtosecond Fluorescence Spectroscopy Nina K. Schwalb and Friedrich Temps pp 13113–13123 DOI: 10.1021/jp9021773

Nonadiabatic Ab Initio Multichannel Quantum Defect Theory Applied to Absolute Experimental Absorption Intensities in H2 M. Glass-Maujean and Ch. Jungen pp 13124–13132 DOI: 10.1021/jp902846c Supporting Info

IR−UV Double-Resonance of Methyl Radicals and a Determination of the Detection Sensitivity of REMPI Bands Weiqing Zhang, Hiroshi Kawamata, Anthony J. Merer and Kopin Liu pp 13133–13138 DOI: 10.1021/jp902969v

Molecules: What Kind of a Bag of Atoms? Praveen D. Chowdary and Martin Gruebele pp 13139–13143 DOI: 10.1021/jp903104p

pH-Dependent cis → trans Isomerization Rates for Azobenzene Dyes in Aqueous Solution Nicholas J. Dunn, William H. Humphries, IV, Adam R. Offenbacher, Travis L. King and Jeffrey A. Gray pp 13144–13151 DOI: 10.1021/jp903102u Supporting Info

Photoelectron Angular Distributions and Cross Section Ratios of Two-Color Two-Photon Above Threshold Ionization of Argon Louis H. Haber, Benjamin Doughty and Stephen R. Leone pp 13152–13158 DOI: 10.1021/jp903231n

Room-Temperature Metal−Hydride Discharge Source, with Observations on NiH and FeH Raphal Vallon, Stephen H. Ashworth, Patrick Crozet, Robert W. Field, Damien Forthomme, Heather Harker, Cyril Richard and Amanda J. Ross pp 13159–13166 DOI: 10.1021/jp9033968

Identifying Reactive Intermediates in the Ullmann Coupling Reaction by Scanning Tunneling Microscopy and Spectroscopy Meaghan M. Blake, Sanjini U. Nanayakkara, Shelley A. Claridge, Luis C. Fernndez-Torres, E. Charles H. Sykes and Paul S. Weiss pp 13167–13172 DOI: 10.1021/jp903590c Supporting Info

Plasmonic Enhancement of Raman Optical Activity in Molecules near Metal Nanoshells Ramiro Acevedo, Richard Lombardini, Naomi J. Halas and Bruce R. Johnson pp 13173–13183 DOI: 10.1021/jp9037232

Dissection of Rovibronic Structure by Polarization-Resolved Two-Color Resonant Four-Wave Mixing Spectroscopy Daniel Murdock, Lori A. Burns and Patrick H. Vaccaro pp 13184–13198 DOI: 10.1021/jp903970d

Application of Multipolar Charge Models and Molecular Dynamics Simulations to Study Stark Shifts in Inhomogeneous Electric Fields Michael Devereux, Nuria Plattner and Markus Meuwly pp 13199–13209 DOI: 10.1021/jp903954t

Revisiting Mulliken’s Concepts about Rydberg States and Rydberg−Valence Interactions from Large-Scale Ab Initio Calculations on the Acetylene Molecule Fabrice Laruelle, Sverine Boy-Pronne, Dolores Gauyacq and Jacques Livin pp 13210–13220 DOI: 10.1021/jp903948k

High Resolution Electronic Spectroscopy of o- and m-Toluidine in the Gas Phase. Barrier Height Determinations for the Methyl Group Torsional Motions Philip J. Morgan, Leonardo Alvarez-Valtierra and David W. Pratt pp 13221–13226 DOI: 10.1021/jp904023x

Diphosphene and Diphosphinylidene Tongxiang Lu, Andrew C. Simmonett, Francesco A. Evangelista, Yukio Yamaguchi and Henry F. Schaefer, III pp 13227–13236 DOI: 10.1021/jp904028a

Spectroscopic Observation and Characterization of H+H− Heavy Rydberg States M. O. Vieitez, T. I. Ivanov, E. Reinhold, C. A. de Lange and W. Ubachs pp 13237–13245 DOI: 10.1021/jp9039918

Spectral Intensity Patterns and Vibrational Phase Space Structure Vivian Tyng and Michael E. Kellman pp 13246–13250 DOI: 10.1021/jp904038f

Vibration−Rotation Energy Pattern in Acetylene: 13CH12CH up to 10 120 cm−1 S. Robert, B. Amyay, A. Fayt, G. Di Lonardo, L. Fusina, F. Tamassia and M. Herman pp 13251–13259 DOI: 10.1021/jp904000q Supporting Info

Reaction Dynamics of O(1D,3P) + OCS Studied with Time-Resolved Fourier Transform Infrared Spectroscopy and Quantum Chemical Calculations Hung-Chu Chiang, Niann-Shiah Wang and Soji Tsuchiya, Hsin-Tsung Chen, Yuan-Pern Lee, M. C. Lin pp 13260–13272 DOI: 10.1021/jp903976z

A Novel Algebraic Scheme for Describing Coupled Benders in Tetratomic Molecules F. Iachello and F. Prez-Bernal pp 13273–13286 DOI: 10.1021/jp9040474

Propagation and Beam Geometry Effects on Two-Dimensional Fourier Transform Spectra of Multilevel Systems Byungmoon Cho, Michael K. Yetzbacher, Katherine A. Kitney, Eric R. Smith and David M. Jonas pp 13287–13299 DOI: 10.1021/jp904504z

Spectroscopy, Structure, and Ionization Energy of BeOBe Jeremy M. Merritt, Vladimir E. Bondybey and Michael C. Heaven pp 13300–13309 DOI: 10.1021/jp904653v

Polarization Resolved Laser-Induced Breakdown Spectroscopy of Al John S. Penczak, Yaoming Liu and Robert J. Gordon pp 13310–13317 DOI: 10.1021/jp904728n

Cavity Ringdown Spectrum of the T1(n,π*) ← S0 Transition of 4-Cyclopentene-1,3-dione Mitchell G. Springer, Nikolaus C. Hlavacek, Sydney P. Jagusch, Andrew R. Johnson and Stephen Drucker pp 13318–13326 DOI: 10.1021/jp9041364

Live Cell Refractometry Using Hilbert Phase Microscopy and Confocal Reflectance Microscopy Niyom Lue, Wonshik Choi, Gabriel Popescu, Zahid Yaqoob, Kamran Badizadegan, Ramachandra R. Dasari and Michael S. Feld pp 13327–13330 DOI: 10.1021/jp904746r

Theoretical and Experimental Study of the Rovibrational Spectrum of He2−CO Xiao-Gang Wang and Tucker Carrington, Jr., A. R. W. McKellar pp 13331–13341 DOI: 10.1021/jp904778f

Sub-Doppler Stark Spectroscopy in the A−X (1,0) Band of CN Michael L. Hause, Gregory E. Hall and Trevor J. Sears pp 13342–13346 DOI: 10.1021/jp906085e

Molecular Beam Magnetic Resonance in Doped Helium Nanodroplets. A Setup for Optically Detected ESR/NMR in the Presence of Unresolved Zeeman Splittings Markus Koch, Johannes Lanzersdorfer, Carlo Callegari, John S. Muenter and Wolfgang E. Ernst pp 13347–13356 DOI: 10.1021/jp9041827

Pressure and Temperature Dependence of the Reaction of Vinyl Radical with Alkenes III: Measured Rates and Predicted Product Distributions for Vinyl + Butene C. Franklin Goldsmith, Huzeifa Ismail and William H. Green pp 13357–13371 DOI: 10.1021/jp9042039 Supporting Info

The Permanent Electric Dipole Moments and Magnetic ge-Factors of Praseodymium Monoxide (PrO) Hailing Wang, Colan Linton, Tongmei Ma and Timothy C. Steimle pp 13372–13378 DOI: 10.1021/jp900677g

Permanent Electric Dipole Moment of Cerium Monoxide Colan Linton, Jinhai Chen and Timothy C. Steimle pp 13379–13382 DOI: 10.1021/jp9010873 Supporting Info

Optical−Optical Double Resonance Spectroscopy of the C2Π−A2Π and D2Σ+−A2Π Transitions of SrF Phillip M. Sheridan, Jin-Guo Wang, Michael J. Dick and Peter F. Bernath pp 13383–13389 DOI: 10.1021/jp9020855 Supporting Info

Rotationally Inelastic Collisions of CN(A2Π) with Small Molecules Ani Khachatrian and Paul J. Dagdigian pp 13390–13394 DOI: 10.1021/jp901925s

Potential Energy Curves for the 1Σ+ and 1,3Π States of CO G. J. Vzquez and J. M. Amero, H. P. Liebermann, H. Lefebvre-Brion pp 13395–13401 DOI: 10.1021/jp902730d

Selective Detection of Radicals and Ions in a Slit-Jet Discharge by Degenerate and Two-Color Four-Wave Mixing Ranjini Raghunandan, Fabio J. Mazzotti, Richa Chauhan, Marek Tulej and John P. Maier pp 13402–13406 DOI: 10.1021/jp9022663

Fluorescence Excitation and Emission Spectroscopy of the 1A′ → 1A′′ System of CHI and CDI Chong Tao, Carlena Ebben and Scott A. Reid pp 13407–13412 DOI: 10.1021/jp903047d

Observations of Infrared Absorbance by the B2u and B3u Fundamentals of Rhombic Li2F2 Matrix Isolated in Xe and Ar Richard L. Redington pp 13413–13417 DOI: 10.1021/jp903816n

Dipole Moment of Water in Highly Vibrationally Excited States: Analysis of Photofragment Quantum-Beat Spectroscopy Measurements Using a Local-Mode Hamiltonian Patrice Theule, John S. Muenter and Andrea Callegari pp 13418–13427 DOI: 10.1021/jp904035g

Electronic Spectrum of AuF: Hyperfine Structure of the [17.7]1 State Benjamin J. Knurr, Elissa K. Butler and Thomas D. Varberg pp 13428–13435 DOI: 10.1021/jp904472y

Millimeter/Submillimeter-Wave Spectrum of the VCl+ Radical in its X 4Σ− Ground State D. T. Halfen and L. M. Ziurys pp 13436–13442 DOI: 10.1021/jp9058142 Supporting Info

Issue 48

Distinctive IR Signature of CO3•− and CO32− Hydrated Clusters: A Theoretical Study A. K. Pathak and D. K. Maity pp 13443–13447 DOI: 10.1021/jp907577j Supporting Info

Breakdown of the Hume−Rothery Rules in Sub-Nanometer-Sized Ta-Containing Bimetallic Small Clusters Ken Miyajima, Naoya Fukushima, Hidenori Himeno, Akira Yamada and Fumitaka Mafun pp 13448–13450 DOI: 10.1021/jp908415y

Endohedral Cluster of Li10O with Td Symmetry Jess Centeno, Renato Contreras and Patricio Fuentealba pp 13451–13456 DOI: 10.1021/jp902665p

Excited-State Coordination Chemistry: Excited-State Basicity of Bis(2,2′-bipyridyl)(2,3-dipyridylpyrazine)ruthenium(II) Jos L. Zambrana, Jr., Elena X. Ferloni and Harry D. Gafney pp 13457–13468 DOI: 10.1021/jp903521p Supporting Info

Thermodynamic Properties of the Gaseous Gallium Molybdates and Tungstates S. I. Lopatin, S. M. Shugurov and A. O. Gunina pp 13469–13474 DOI: 10.1021/jp903619g

Vibronic Transitions and Quantum Dynamics in Molecular Oligomers: A Theoretical Analysis with an Application to Aggregates of Perylene Bisimides J. Seibt, T. Winkler, K. Renziehausen, V. Dehm, F. Wrthner, H.-D. Meyer and V. Engel pp 13475–13482 DOI: 10.1021/jp904892v

Study of the Structural and Electronic Properties of RhN and RuN Clusters (N < 20) within the Density Functional Theory F. Aguilera-Granja, L. C. Balbs and A. Vega pp 13483–13491 DOI: 10.1021/jp905188t

Optical and Electron Paramagnetic Resonance Studies of the Excited States of 4-tert-Butyl-4′-Methoxydibenzoylmethane and 4-tert-Butyl-4′-Methoxydibenzoylpropane Azusa Kikuchi, Nozomi Oguchi and Mikio Yagi pp 13492–13497 DOI: 10.1021/jp905236m

Excited-State Dynamics of Nitrated Push−Pull Molecules: The Importance of the Relative Energy of the Singlet and Triplet Manifolds Elisa Collado-Fregoso, Jimena S. Zugazagoitia, Eddy F. Plaza-Medina and Jorge Peon pp 13498–13508 DOI: 10.1021/jp905379y Supporting Info

Photophysics of 1-Aminonaphthalene: A Theoretical and Time-Resolved Experimental Study Ral Montero, Asier Longarte, lvaro Peralta Conde, Carolina Redondo and Fernando Castao, Israel Gonzlez-Ramrez, Angelo Giussani, Luis Serrano-Andrs and Manuela Merchn pp 13509–13518 DOI: 10.1021/jp9058752

Valence Ionization of Water Clusters: From Isolated Molecules to Bulk Silko Barth, Milan Onk, Volker Ulrich, Melanie Mucke, Toralf Lischke, Petr Slavek and Uwe Hergenhahn pp 13519–13527 DOI: 10.1021/jp906113e Supporting Info

Double-Channel Photoionization Followed by Geminate Charge Recombination/Separation Serguei V. Feskov and Anatoly I. Burshtein pp 13528–13540 DOI: 10.1021/jp901863t

Thermal Explosion in Al−Ni System: Influence of Mechanical Activation Jeremiah D. E. White, Robert V. Reeves, Steven F. Son and Alexander S. Mukasyan pp 13541–13547 DOI: 10.1021/jp905175c

Pressure-Dependent Decomposition Kinetics of the Energetic Material HMX up to 3.6 GPa Elizabeth A. Glascoe, Joseph M. Zaug and Alan K. Burnham pp 13548–13555 DOI: 10.1021/jp905276k Supporting Info

Thermal Decomposition of Gaseous Ammonium Nitrate at Low Pressure: Kinetic Modeling of Product Formation and Heterogeneous Decomposition of Nitric Acid J. Park and M. C. Lin pp 13556–13561 DOI: 10.1021/jp9058005 Supporting Info

Multiply Enhanced Odd-Order Wave-Mixing Spectroscopy Nathan A. Mathew, Stephen B. Block, Lena A. Yurs, Kathryn M. Kornau, Andrei V. Pakoulev and John C. Wright pp 13562–13569 DOI: 10.1021/jp905796y Supporting Info

Shock Tube and Theory Investigation of Cyclohexane and 1-Hexene Decomposition J. H. Kiefer, K. S. Gupte, L. B. Harding and S. J. Klippenstein pp 13570–13583 DOI: 10.1021/jp905891q Supporting Info

Optical Properties of Internally Mixed Aerosol Particles Composed of Dicarboxylic Acids and Ammonium Sulfate Miriam A. Freedman, Christa A. Hasenkopf, Melinda R. Beaver and Margaret A. Tolbert pp 13584–13592 DOI: 10.1021/jp906240y

Investigation of Halogenated Pyrimidines by X-ray Photoemission Spectroscopy and Theoretical DFT Methods P. Bolognesi, G. Mattioli, P. O’Keeffe, V. Feyer, O. Plekan, Y. Ovcharenko, K. C. Prince, M. Coreno, A. Amore Bonapasta and L. Avaldi pp 13593–13600 DOI: 10.1021/jp908512v

High-Resolution Solid-State NMR Investigation of the Phase Transition in Decamethylferrocene−Acenaphthenequinone Charge-Transfer Complex Hideaki Nakamura, Daisuke Kuwahara and Tomoyuki Mochida pp 13601–13607 DOI: 10.1021/jp905508r Supporting Info

Structures and Energetics of H6+ Clusters Qiang Hao, Andrew C. Simmonett, Yukio Yamaguchi, De-Cai Fang and Henry F. Schaefer, III pp 13608–13620 DOI: 10.1021/jp905928u

A Theoretical Study of the Decomposition Mechanisms in Substituted o-Nitrotoluenes Guillaume Fayet, Laurent Joubert, Patricia Rotureau and Carlo Adamo pp 13621–13627 DOI: 10.1021/jp905979w Supporting Info

Potential Energy Curves for Cation−π Interactions: Off-Axis Configurations Are Also Attractive Michael S. Marshall, Ryan P. Steele, Kanchana S. Thanthiriwatte and C. David Sherrill pp 13628–13632 DOI: 10.1021/jp906086x Supporting Info

Issue 49

Two-Photon Three-Dimensional Optical Storage Memory A. S. Dvornikov, E. P. Walker and P. M. Rentzepis pp 13633–13644 DOI: 10.1021/jp905655z

[N3MN5]q: A Type of Low-Lying Sandwich-like Isomer on [N8M]q Hypersurface with (M, q) = (Ni, 0), (Co, −1), and (Fe, −2) Lin Jin and Yi-hong Ding pp 13645–13650 DOI: 10.1021/jp906313b Supporting Info

Putative Global Minimum Structures of Morse Clusters as a Function of the Range of the Potential: 161 ≤ N ≤ 240 Yan Feng, Longjiu Cheng and Haiyan Liu pp 13651–13655 DOI: 10.1021/jp904925j Supporting Info

Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory Hongli Tao, Benjamin G. Levine and Todd J. Martnez pp 13656–13662 DOI: 10.1021/jp9063565

Gas-Phase Reactivity of Protonated 2-, 3-, and 4-Dehydropyridine Radicals Toward Organic Reagents Anthony Adeuya, Jason M. Price, Bartłomiej J. Jankiewicz, John J. Nash and Hilkka I. Kenttmaa pp 13663–13674 DOI: 10.1021/jp901380y Supporting Info

Encapsulation of Small Gas Molecules by Cryptophane-111 in Organic Solution. 1. Size- and Shape-Selective Complexation of Simple Hydrocarbons Kathleen E. Chaffee, Heather A. Fogarty, Thierry Brotin, Boyd M. Goodson and Jean-Pierre Dutasta pp 13675–13684 DOI: 10.1021/jp903452k Supporting Info

Interfacial Reactivity of “on Water” Reactions in the Presence of Alcoholic Cosolvents Shraeddha Tiwari and Anil Kumar pp 13685–13693 DOI: 10.1021/jp906281g Supporting Info

A Semiempirical Capture Model for Fast Neutral Reactions at Low Temperature Alexandre Faure, Vronique Vuitton, Roland Thissen and Laurent Wiesenfeld pp 13694–13699 DOI: 10.1021/jp905609x

Homolytic Reactive Mass Spectrometry of Fullerenes: Interaction of C60 and C70 with Organo- and Organoelement Mercurials in the Electron Impact Ion Source of a Mass Spectrometer; EPR, CIDEP, and MS Studies of Several Analogous Reactions of C60 Performed in Solution Yury I. Lyakhovetsky, Elena A. Shilova, Vasily V. Bashilov, Viatcheslav I. Sokolov, Yuri S. Nekrasov and Boris L. Tumanskii pp 13700–13710 DOI: 10.1021/jp906058q Supporting Info

UV Absorption Spectrum of the ClO Dimer (Cl2O2) between 200 and 420 nm Dimitrios K. Papanastasiou, Vassileios C. Papadimitriou, David W. Fahey and James B. Burkholder pp 13711–13726 DOI: 10.1021/jp9065345 Supporting Info

Hydration Energies of Zinc(II): Threshold Collision-Induced Dissociation Experiments and Theoretical Studies Theresa E. Cooper, D. R. Carl and P. B. Armentrout pp 13727–13741 DOI: 10.1021/jp906235y Supporting Info

Experimental and Theoretical Investigation of the Charge-Separation Energies of Hydrated Zinc(II): Redefinition of the Critical Size Theresa E. Cooper and P. B. Armentrout pp 13742–13751 DOI: 10.1021/jp906241q Supporting Info

Energetics and Dynamics of the Reactions of O(3P) with Dimethyl Methylphosphonate and Sarin Patrick F. Conforti and Matthew Braunstein, James A. Dodd pp 13752–13761 DOI: 10.1021/jp903961b Supporting Info

Theoretical Investigation of Mechanisms for the Gas-Phase Unimolecular Decomposition of DMMP Li Yang, Robert M. Shroll, Jiaxu Zhang, U. Lourderaj and William L. Hase pp 13762–13771 DOI: 10.1021/jp904232n Supporting Info

Structural Relaxation around Cr3+ in YAlO3−YCrO3 Perovskites from Electron Absorption Spectra Giuseppe Cruciani, Matteo Ardit, Michele Dondi, Francesco Matteucci, Magda Blosi, Maria Chiara Dalconi and Stefania Albonetti pp 13772–13778 DOI: 10.1021/jp9043072

Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics Qianyi Cheng, Francesco A. Evangelista, Andrew C. Simmonett, Yukio Yamaguchi and Henry F. Schaefer, III pp 13779–13789 DOI: 10.1021/jp907715a Supporting Info

First-Principles Thermochemistry for the Combustion of a TiCl4 and AlCl3 Mixture Raphael Shirley, Yaoyao Liu, Tim S. Totton, Richard H. West and Markus Kraft pp 13790–13796 DOI: 10.1021/jp905244w Supporting Info

Adsorption of Alkenes on Acidic Zeolites. Theoretical Study Based on the Electron Charge Density M. Fernanda Zalazar, Darío J. R. Duarte and Nlida M. Peruchena pp 13797–13807 DOI: 10.1021/jp9053814 Supporting Info

CH4 Activation by W Atom in the Gas Phase: A Case of Two-State Reactivity Process YongCheng Wang, Qiang Wang, ZhiYuan Geng, LingLing Lv, YuBing Si, QingYun Wang, HuiWen Liu and DanDan Cui pp 13808–13815 DOI: 10.1021/jp9054439 Supporting Info

Molecular Structure of 9H-Adenine Tautomer: Gas-Phase Electron Diffraction and Quantum-Chemical Studies Natalja Vogt, Olga V. Dorofeeva, Victor A. Sipachev and Anatolii N. Rykov pp 13816–13823 DOI: 10.1021/jp905755u Supporting Info

Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene S. Joseph and A. J. C. Varandas p 13824 DOI: 10.1021/jp910270q

Issue 50

Optimization of Exciton Trapping in Energy Transfer Processes Jianshu Cao and Robert J. Silbey pp 13825–13838 DOI: 10.1021/jp9032589

Time-Resolved Dynamics of NO2 in Its Conical Intersection Region Benkang Liu, Jingyi Zhu, Bingxing Wang, Yanqiu Wang and Li Wang pp 13839–13844 DOI: 10.1021/jp907041a

Benzene−Water (BZWn (n = 1 − 10)) Clusters M. Prakash, K. Gopal Samy and V. Subramanian pp 13845–13852 DOI: 10.1021/jp906770x

Protonated Urea Collision-Induced Dissociation. Comparison of Experiments and Chemical Dynamics Simulations Riccardo Spezia, Jean-Yves Salpin, Marie-Pierre Gaigeot, William L. Hase and Kihyung Song pp 13853–13862 DOI: 10.1021/jp906482v

Ab Initio and Dynamics Study of the O(3P) + NH3 and O(3P) + N2H4 Reactions at Hyperthermal Collision Energies Diego Troya, Marianne Mosch and Kayleigh A. O’Neill pp 13863–13870 DOI: 10.1021/jp9072747

Soot Structure and Reactivity Analysis by Raman Microspectroscopy, Temperature-Programmed Oxidation, and High-Resolution Transmission Electron Microscopy Markus Knauer, Manfred E. Schuster, Dangsheng Su, Robert Schlgl, Reinhard Niessner and Natalia P. Ivleva pp 13871–13880 DOI: 10.1021/jp905639d Supporting Info

Free Radical Scavenging Properties of Guaiacol Oligomers: A Combined Experimental and Quantum Study of the Guaiacyl-Moiety Role E. Anouar, C. A. Calliste, P. Koinov, F. Di Meo, J. L. Duroux, Y. Champavier, K. Marakchi and P. Trouillas pp 13881–13891 DOI: 10.1021/jp906285b Supporting Info

Reaction Mechanisms of a Photo-Induced [1,3] Sigmatropic Rearrangement via a Nonadiabatic Pathway Weiqiang Wu, Kunhui Liu, Chunfan Yang, Hongmei Zhao, Huan Wang, Youqing Yu and Hongmei Su pp 13892–13900 DOI: 10.1021/jp906583u

Effect of the Electron−Phonon Interaction on the Luminescence Properties of Iron Ions in YAG Crystal Pier Carlo Ricci, Alberto Casu and Alberto Anedda pp 13901–13906 DOI: 10.1021/jp906864a

Revisiting the Kinetics and Mechanism of the Tetrathionate−Hypochlorous Acid Reaction in Nearly Neutral Medium Dnes Varga and Attila K. Horvth pp 13907–13912 DOI: 10.1021/jp907157w Supporting Info

OH Radical Gas Phase Reactions with Aliphatic Ethers: A Variational Transition State Theory Study Claudia Zavala-Oseguera, Juan R. Alvarez-Idaboy, Gabriel Merino and Annia Galano pp 13913–13920 DOI: 10.1021/jp906144d Supporting Info

Predictions of the Fluorine NMR Chemical Shifts of Perfluorinated Carboxylic Acids, CnF2n+1COOH (n = 6−8) Zizhong Liu and John D. Goddard pp 13921–13931 DOI: 10.1021/jp9078037 Supporting Info

Synthesis and Characterization of NaBD3H, A Potential Structural Probe for Hydrogen Storage Materials H. Hagemann, V. D’Anna, P. Carbonnire, E. Gil Bardaj and M. Fichtner pp 13932–13936 DOI: 10.1021/jp904991j Supporting Info

On the Electronic Structure of Cocaine and its Metabolites David A. Rincn, Maria Natlia Dias Soeiro Cordeiro and Ricardo A. Mosquera pp 13937–13942 DOI: 10.1021/jp9056048

One- and Two-Photon Spectra of Platinum Acetylide Chromophores: A TDDFT Study Kiet A. Nguyen, Paul N. Day and Ruth Pachter pp 13943–13952 DOI: 10.1021/jp905921v Supporting Info

Theoretical Study on Rotation of Pyrrole Rings in Porphyrin and N-Confused Porphyrin Motoki Toganoh and Hiroyuki Furuta pp 13953–13963 DOI: 10.1021/jp906126g Supporting Info

Theoretical Studies on the Structures and the Aromaticity for Condensed Cyclobutadienoids Series: The Combination of Kekul Structures Shogo Sakai, Taro Udagawa and Yuki Kita pp 13964–13971 DOI: 10.1021/jp906258e Supporting Info

Bonding Elucidation of the Three Common Acids H2SO4, HNO3, and HClO4 Apostolos Kalemos and Aristides Mavridis pp 13972–13975 DOI: 10.1021/jp906294d

Hydrated Structure of Ag(I) Ion from Symmetry-Dependent, K- and L-Edge XAFS Multiple Scattering and Molecular Dynamics Simulations John L. Fulton, Shawn M. Kathmann, Gregory K. Schenter and Mahalingam Balasubramanian pp 13976–13984 DOI: 10.1021/jp9064906 Supporting Info

Experimental and Theoretical Charge Density Study of Polymorphic Isonicotinamide−Oxalic Acid Molecular Complexes with Strong O···H···N Hydrogen Bonds Marc Schmidtmann, Louis J. Farrugia, Derek S. Middlemiss, Matthias J. Gutmann, Garry J. McIntyre and Chick C. Wilson pp 13985–13997 DOI: 10.1021/jp9067813 Supporting Info

Infrared Spectroscopic Study of the Effect of Electrostatic Interaction on the Molecular Arrangement in the Hydration Shell around Li+ in a Nafion Membrane Reikichi Iwamoto and Masahiro Sato pp 13998–14007 DOI: 10.1021/jp906934u

A Density Functional Theory Study of the Magnetic Exchange Coupling in Dinuclear Manganese(II) Inverse Crown Structures Ederley Vélez, Antonio Alberola and Vctor Polo pp 14008–14013 DOI: 10.1021/jp907200u Supporting Info

Comment on “Temperature and Solvent Effects on Radical Scavenging Ability of Phenols” Grzegorz Litwinienko and Peter Mulder pp 14014–14016 DOI: 10.1021/jp908635k

Issue 51

Steric Effect in the Energy Transfer Reaction of Oriented Kr (3P2, MJ = 2) + CO H. Ohoyama, K. Yasuda and T. Kasai pp 14017–14021 DOI: 10.1021/jp907518u

Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: AunZn− (2 ≤ n ≤ 10) Huai-Qian Wang, Xiao-Yu Kuang and Hui-Fang Li pp 14022–14028 DOI: 10.1021/jp908084u Supporting Info

Hydrates of Copper Dichloride in Aqueous Solution: A Density Functional Theory and Polarized Continuum Model Investigation Fei-Fei Xia, Hai-Bo Yi and Dewen Zeng pp 14029–14038 DOI: 10.1021/jp909092p Supporting Info

Molecular Dynamics Simulation of Heat Conduction through a Molecular Chain Christian Schrder, Vyacheslav Vikhrenko and Dirk Schwarzer pp 14039–14051 DOI: 10.1021/jp903546h

Halogen Bonding in Iodo-perfluoroalkane/Pyridine Mixtures Haiyan Fan, Jeffrey K. Eliason, C. Diane Moliva A., Jason L. Olson, Scott M. Flancher, M. W. Gealy and Darin J. Ulness pp 14052–14059 DOI: 10.1021/jp9057127

Heterodyne-Detected Dispersed Vibrational Echo Spectroscopy Kevin C. Jones, Ziad Ganim and Andrei Tokmakoff pp 14060–14066 DOI: 10.1021/jp906256s

Selective Light Emission in Nonbonding Electron Transitions in Poly(vinyl pyrrolidone) Molecules on Spin-Coating in Thin Layers A. Mishra and S. Ram pp 14067–14073 DOI: 10.1021/jp906765x

Rate-Limiting Step in the Low-Energy Unimolecular Decomposition Reaction of Ni+•Acetone into Ni+CO + Ethane S. Jason Dee, Vanessa A. Castleberry, Otsmar J. Villarroel, Ivanna E. Laboren, Sarah E. Frey, Daniel Ashley and Darrin J. Bellert pp 14074–14080 DOI: 10.1021/jp906912d

Experimentation and Theoretic Calculation of a BODIPY Sensor Based on Photoinduced Electron Transfer for Ions Detection Hua Lu, ShuShu Zhang, HanZhuang Liu, YanWei Wang, Zhen Shen, ChunGen Liu and XiaoZeng You pp 14081–14086 DOI: 10.1021/jp907331q Supporting Info

Free Electron Transfer with Bifunctional Donors: p-Aminotritylsilanes Nikolaos Karakostas, Sergej Naumov and Ortwin Brede pp 14087–14094 DOI: 10.1021/jp9073569

Iodomalonic Acid as an Anti-Inhibitor in the Resorcinol Inhibited Briggs−Rauscher Reaction Thuy Lawson, Jnos Flp, Maria Wittmann, Zoltn Noszticzius, Norbert Muntean, Gabriella Szab and Lavinia Onel pp 14095–14098 DOI: 10.1021/jp907364a

Chlorine-Catalyzed Ozone Destruction: Cl Atom Production from ClOOCl Photolysis David M. Wilmouth, Thomas F. Hanisco, Richard M. Stimpfle and James G. Anderson pp 14099–14108 DOI: 10.1021/jp9053204

Photophysics and Photochemistry of 2-Aminobenzoic Acid Anion in Aqueous Solution Ivan P. Pozdnyakov, Victor F. Plyusnin and Vjacheslav P. Grivin pp 14109–14114 DOI: 10.1021/jp906269a

Influence of Pb(II) Ions on the EPR Properties of the Semiquinone Radicals of Humic Acids and Model Compounds: High Field EPR and Relativistic DFT Studies Maciej Witwicki, Maria Jerzykiewicz, Adrian R. Jaszewski, Julia Jezierska and Andrzej Ozarowski pp 14115–14122 DOI: 10.1021/jp906289d Supporting Info

Why Does Large Relative Humidity with Respect to Ice Persist in Cirrus Ice Clouds? A. Bogdan and M. J. Molina pp 14123–14130 DOI: 10.1021/jp9063609

HCl Uptake through Films of Pentanoic Acid and Pentanoic Acid/Hexanol Mixtures at the Surface of Sulfuric Acid Daniel K. Burden, Alexis M. Johnson and Gilbert M. Nathanson pp 14131–14140 DOI: 10.1021/jp9072119

Theoretical Study of the Relations between Structure and Photophysical Properties of Model Oligofluorenes with Central Keto Defect Vladimr Luke, Roland olc, Hans Lischka and Harald Friedrich Kauffmann pp 14141–14149 DOI: 10.1021/jp902658u Supporting Info

Investigation of Ethynylfurans Using the Electron Propagator Theory Raman K. Singh and Manoj K. Mishra pp 14150–14155 DOI: 10.1021/jp9061626 Supporting Info

Ab Initio Study of Lithium-Bonded Complexes with Carbene as an Electron Donor Qingzhong Li, Haozhen Wang, Zhenbo Liu, Wenzuo Li, Jianbo Cheng, Baoan Gong and Jiazhong Sun pp 14156–14160 DOI: 10.1021/jp9063214

A Theoretical Assessment of Factors Causing Different Molecular Volumes in Isotopologues Ricard Gelabert, Miquel Moreno and Jos M. Lluch pp 14161–14169 DOI: 10.1021/jp906766c Supporting Info

Electrochemical and Density Functional Theory Study on the Reactivity of Fisetin and Its Radicals: Implications on in Vitro Antioxidant Activity Zoran S. Markovi, Slavko V. Mentus and Jasmina M. Dimitri Markovi pp 14170–14179 DOI: 10.1021/jp907071v

Structure and Relative Stability of Drum-like C4nN2n (n = 3−8) Cages and Their Hydrogenated Products C4nH4nN2n (n = 3−8) Cages Liang-Wei Shi, Bin Chen, Jun-Hong Zhou, Tao Zhang, Qiang Kang and Min-Bo Chen p 14180 DOI: 10.1021/jp910190w

Issue 52

His Arrows and His Targets: A Tribute to Vincenzo Aquilanti Piergiorgio Casavecchia, Franco Vecchiocattivi, Roger W. Anderson, Toshio Kasai pp 14181–14183 DOI: 10.1021/jp909774c

Vincenzo Aquilanti’s Autobiography: A Narrative of My Voyages in Science Vincenzo Aquilanti pp 14184–14190 DOI: 10.1021/jp9097759

Curriculum Vitae of Vincenzo Aquilanti p 14191 DOI: 10.1021/jp9097765

Collaborators of Vincenzo Aquilanti p 14192 DOI: 10.1021/jp9099946

List of Publications of Vincenzo Aquilanti Vincenzo Aquilanti pp 14193–14205 DOI: 10.1021/jp9097777

Mass-Analyzed Threshold Ionization (MATI) Spectroscopy of Atoms and Molecules Using VUV Synchrotron Radiation Oleg Kostko, Sang Kyu Kim, Stephen R. Leone and Musahid Ahmed pp 14206–14211 DOI: 10.1021/jp9008338

Quantum and Classical Fall of a Charged Particle onto a Stationary Dipolar Target E. I. Dashevskaya, I. Litvin, E. E. Nikitin and J. Troe pp 14212–14219 DOI: 10.1021/jp901515e

Phase Transitions in Metal Clusters and Cluster Catalysts R. S. Berry and B. M. Smirnov pp 14220–14226 DOI: 10.1021/jp9017053

Microwave Spectrum of [1,1]-Pyridine−Ne2 Luca Evangelisti, Laura B. Favero, Barbara M. Giuliano, Shouyuan Tang, Sonia Melandri and Walther Caminati pp 14227–14230 DOI: 10.1021/jp902034k Supporting Info

Gas-Phase Geometry Optimization of Biological Molecules as a Reasonable Alternative to a Continuum Environment Description: Fact, Myth, or Fiction? Srgio Filipe Sousa, Pedro Alexandrino Fernandes and Maria Joo Ramos pp 14231–14236 DOI: 10.1021/jp902213t Supporting Info

The Dynamics of the O(1D) + HCl → OH + Cl Reaction at a 0.26 eV Collision Energy: A Comparison between Theory and Experiment P. Bargueo, P. G. Jambrina and J. M. Alvario, M. L. Hernndez, F. J. Aoiz, M. Menndez and E. Verdasco, T. Gonzlez-Lezana pp 14237–14250 DOI: 10.1021/jp902336s

Low-Energy Positron Scattering from Dihydropyran A. Zecca, L. Chiari, K. L. Nixon, M. J. Brunger, S. Chattopadhyay, D. Sanyal and Mahuya Chakrabarti pp 14251–14254 DOI: 10.1021/jp9024602

Design of Infrared Laser Pulses for the Vibrational De-excitation of Translationally Cold Li2 Molecules Qinghua Ren, Gabriel G. Balint-Kurti pp 14255–14260 DOI: 10.1021/jp902572j

Modeling CO and N2 Adsorption at Cr Surface Species of Phillips Catalyst by Hybrid Density Functionals: Effect of Hartree−Fock Exchange Percentage Alessandro Damin, Jenny G. Vitillo, Gabriele Ricchiardi, Silvia Bordiga, Carlo Lamberti, Elena Groppo and Adriano Zecchina pp 14261–14269 DOI: 10.1021/jp902650m Supporting Info

Mode Specificity in Reactions of Cl with CH2 Stretch-Excited CH2D2(υ1, υ6 = 1) Jens Riedel, Shannon Yan and Kopin Liu pp 14270–14276 DOI: 10.1021/jp902629h

Pure Rotational Spectrum and Model Calculations of Anisole−Ammonia Barbara M. Giuliano, Assimo Maris, Sonia Melandri and Walther Caminati pp 14277–14280 DOI: 10.1021/jp9026964 Supporting Info

Vector Correlation Analysis for Inelastic and Reactive Collisions between Partners Possessing Spin and Orbital Angular Momentum Gabriel G. Balint-Kurti, Oleg S. Vasyutinskii pp 14281–14290 DOI: 10.1021/jp902796v Supporting Info

Interferences in the Transverse Profile of a Toluene Beam Induced by a Resonant RF Electric Field M. Morato, J. O. Cceres, A. G. Gonzlvez and A. Gonzlez Urea pp 14291–14295 DOI: 10.1021/jp902928e

Electron Transfer Collisions with Oriented Trifluoroacetic Acid (CF3CO2H) Philip R. Brooks pp 14296–14301 DOI: 10.1021/jp9029369

Spin-Polarized Density Functional Theory Study of Reactivity of Diatomic Molecule on Bimetallic System: The Case of O2 Dissociative Adsorption on Pt Monolayer on Fe(001) Mary Clare Sison Escano, Hiroshi Nakanishi and Hideaki Kasai pp 14302–14307 DOI: 10.1021/jp9030267

Hydrated Complexes of Atmospheric Interest: Rotational Spectrum of Diacetyl−Water Laura B. Favero and Walther Caminati pp 14308–14311 DOI: 10.1021/jp903022x Supporting Info

Effect of the Total Angular Momentum on the Dynamics of the H2 + H2 System Ernesto Garcia, Amaia Saracibar, Carlos Snchez and Antonio Lagan pp 14312–14320 DOI: 10.1021/jp903072j

High-Level ab Initio Predictions for the Ionization Energy, Bond Dissociation Energies, and Heats of Formations of Iron Carbide (FeC) and Its Cation (FeC+) Kai-Chung Lau, Yih-Chung Chang, Chow-Shing Lam and C. Y. Ng pp 14321–14328 DOI: 10.1021/jp903218h

Role of Intramolecular and Intermolecular Hydrogen Bonding in Both Singlet and Triplet Excited States of Aminofluorenones on Internal Conversion, Intersystem Crossing, and Twisted Intramolecular Charge Transfer Guang-Jiu Zhao and Ke-Li Han pp 14329–14335 DOI: 10.1021/jp903200x

A Computational Investigation of the Multiple Channels of the NF2 + F Reaction Simone S. Ramalho, Patrcia R. P. Barreto, Joo B. L. Martins, Geraldo Magela e Silva and Ricardo Gargano pp 14336–14342 DOI: 10.1021/jp903221b Supporting Info

The Gas Phase Anisole Dimer: A Combined High-Resolution Spectroscopy and Computational Study of a Stacked Molecular System G. Pietraperzia, M. Pasquini, N. Schiccheri, G. Piani, M. Becucci, E. Castellucci, M. Biczysko, J. Bloino and V. Barone pp 14343–14351 DOI: 10.1021/jp903236z

Phase Space Theory of Evaporation in Neon Clusters: The Role of Quantum Effects F. Calvo, P. Parneix pp 14352–14363 DOI: 10.1021/jp903282b

Theoretical Modeling of Laser Ablation of Quaternary Bronze Alloys: Case Studies Comparing Femtosecond and Nanosecond LIBS Experimental Data Lucilla Fornarini, Roberta Fantoni, Francesco Colao, Antonio Santagata, Roberto Teghil, Asmaa Elhassan and Mohamed A. Harith pp 14364–14374 DOI: 10.1021/jp903279h

Silylene Defect at the Dihydrogen Terminated (100) Si Surface P. Belanzoni, G. Giorgi, A. Sgamellotti and G. F. Cerofolini pp 14375–14388 DOI: 10.1021/jp903433e

Collisional Quenching of Excited Electronic Species and the Parmenter et al. Correlation Chieu Nguyen Xuan pp 14389–14398 DOI: 10.1021/jp903503z

On the Local Relaxation of Solid Neon upon Rydberg Excitation of a NO Impurity: The Role of the NO(A)−Ne Interaction Potential and Zero-Point Quantum Delocalization Pedro Pajn-Surez, Germn A. Rojas-Lorenzo, Jess Rubayo-Soneira, Ramn Hernndez-Lamoneda and Pascal Larrgaray pp 14399–14406 DOI: 10.1021/jp903538f

Anharmonic Franck−Condon Simulation of the Absorption and Fluorescence Spectra for the Low-Lying S1 and S2 Excited States of Pyridine Huan Wang, Chaoyuan Zhu, Jian-Guo Yu and Sheng Hsien Lin pp 14407–14414 DOI: 10.1021/jp903585c Supporting Info

Optimized GGA Functional for Proton Transfer Reactions Vincent Tognetti and Carlo Adamo pp 14415–14419 DOI: 10.1021/jp903672e

Experimental and Theoretical Evidence for HS4 Giulia de Petris, Antonella Cartoni, Romano Cipollini, Marzio Rosi and Anna Troiani pp 14420–14423 DOI: 10.1021/jp9036556

Accurate Double Many-Body Expansion Potential Energy Surface for N3(4A′′) from Correlation Scaled ab Initio Energies with Extrapolation to the Complete Basis Set Limit B. R. L. Galvo and A. J. C. Varandas pp 14424–14430 DOI: 10.1021/jp903719h Supporting Info

Interaction Potentials, Spectroscopy, and Transport Properties of the Br+−RG Systems (RG = He−Ar) Alexei A. Buchachenko, Timothy G. Wright, Edmond P. F. Lee and Larry A. Viehland pp 14431–14438 DOI: 10.1021/jp903811b

Study of KrO− and KrO via Slow Photoelectron Velocity-Map Imaging Spectroscopy and ab Initio Calculations Etienne Garand, Alexei A. Buchachenko, Tara I. Yacovitch, Małgorzata M. Szczniak, Grzegorz Chałasiski and Daniel M. Neumark pp 14439–14446 DOI: 10.1021/jp903819m

Dynamics of the Reactions of C(3PJ) Atoms with Ethylene, Allene, and Methylacetylene at Low Energy Revealed by Doppler−Fizeau Spectroscopy Christian Naulin, Nicolas Daugey, Kevin M. Hickson and Michel Costes pp 14447–14457 DOI: 10.1021/jp9038545

Relaxation of NH(a1Δ, v = 1) in Collisions with H(2S): An Experimental and Theoretical Study P. Defazio, C. Petrongolo, G. C. McBane, L. Adam, W. Hack, S. Akpinar and R. Schinke pp 14458–14464 DOI: 10.1021/jp903839p

Induced Orbital Paramagnetism and Paratropism in Closed-Shell Molecules Stefano Pelloni and Paolo Lazzeretti, Riccardo Zanasi pp 14465–14479 DOI: 10.1021/jp903859k Supporting Info

Inelastic Scattering of the NCO(X2Π) Radical with the He Atom on an Ab Initio Potential Energy Surface J. Kłos, R. Toboła and G. Chałasiski pp 14480–14487 DOI: 10.1021/jp903918r

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H+ + D2 and Li + HF Examples A. Zanchet, O. Roncero, T. Gonzlez-Lezana, A. Rodrguez-Lpez, A. Aguado, C. Sanz-Sanz and S. Gmez-Carrasco pp 14488–14501 DOI: 10.1021/jp9038946

Typicality in Ensembles of Quantum States: Monte Carlo Sampling versus Analytical Approximations Barbara Fresch and Giorgio J. Moro pp 14502–14513 DOI: 10.1021/jp9039989

Photophysical Properties of Quinolizinium Salts and Their Interactions with DNA in Aqueous Solution Arianna Barbafina, Matteo Amelia, Loredana Latterini, Gian Gaetano Aloisi and Fausto Elisei pp 14514–14520 DOI: 10.1021/jp9040315

Competition between Photoisomerization and Photocyclization of the Cis Isomers of n-Styrylnaphthalenes and -Phenanthrenes U. Mazzucato and A. Spalletti pp 14521–14529 DOI: 10.1021/jp904017e

Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches Cristina Puzzarini pp 14530–14535 DOI: 10.1021/jp9040327

Super-Resolution Photoelectron Imaging with Real-Time Subpixelation by Field Programmable Gate Array and Its Application to NO and Benzene Photoionization Yoshihiro Ogi, Hiroshi Kohguchi, Dongmei Niu, Keijiro Ohshimo and Toshinori Suzuki pp 14536–14544 DOI: 10.1021/jp9039995

Quantum Dynamics of the Eley−Rideal Hydrogen Formation Reaction on Graphite at Typical Interstellar Cloud Conditions Simone Casolo, Rocco Martinazzo, Matteo Bonfanti and Gian Franco Tantardini pp 14545–14553 DOI: 10.1021/jp9040265

New Insights on the Photodissociation of N-Methylpyrrole: The Role of Stereoelectronic Effects Giovanni Piani, Luis Rubio-Lago, Martin A. Collier, Theofanis N. Kitsopoulos and Maurizio Becucci pp 14554–14558 DOI: 10.1021/jp903992u

Outer Valence Ionic States of Cr(CO)6 and (η5-C5H5)Co(CO)2 Observed by Two-Dimensional Penning Ionization Electron Spectroscopy Naoki Kishimoto and Koichi Ohno pp 14559–14564 DOI: 10.1021/jp9040524

Can Coulomb Sturmians Be Used as a Basis for N-Electron Molecular Calculations? John Avery and James Avery pp 14565–14572 DOI: 10.1021/jp9040502

Theory of Hyperspherical Sturmians for Three-Body Reactions G. Gasaneo, D. M. Mitnik, A. L. Frapiccini, F. D. Colavecchia and J. M. Randazzo pp 14573–14582 DOI: 10.1021/jp9040869

Photoinduced Processes in Hydrogen Bonded System: Photodissociation of Imidazole Clusters Viktoriya Poterya, Vclav Profant and Michal Frnk, Luk itk and Petr Slavek, Udo Buck pp 14583–14590 DOI: 10.1021/jp904145q

Theoretical Temperature Dependence of the Charge-Carrier Mobility in Semiconducting Polymers Luiz F. Roncaratti, Ricardo Gargano and Geraldo Magela e Silva pp 14591–14594 DOI: 10.1021/jp9041759

Theoretical Study of Imidazole···NO Complexes Rachel Crespo-Otero, Kenny Bravo-Rodrguez, Reynier Suardíaz, Luis A. Montero and Jos M. Garca de la Vega pp 14595–14605 DOI: 10.1021/jp9042733 Supporting Info

Atom−Bond Pairwise Additive Representation for Halide−Benzene Potential Energy Surfaces: an Ab Initio Validation Study Margarita Albert, Antonio Aguilar, Josep M. Lucas, Fernando Pirani, Cecilia Coletti and Nazzareno Re pp 14606–14614 DOI: 10.1021/jp904329r Supporting Info

Ab initio Study of HZnF S. Hayashi, C. Lonard and G. Chambaud pp 14615–14624 DOI: 10.1021/jp9043607

Gas-Phase Enantioselectivity of Chiral N-Linked Peptidoresorc[4]arene Isomers toward Dipeptides Bruno Botta, Caterina Fraschetti, Ilaria D’Acquarica and Maurizio Speranza, Francesca R. Novara, Jochen Mattay and Matthias C. Letzel pp 14625–14629 DOI: 10.1021/jp904374h Supporting Info

Vertical Ionization Energies of Adenine and 9-Methyl Adenine O. Dolgounitcheva, V. G. Zakrzewski and J. V. Ortiz pp 14630–14635 DOI: 10.1021/jp904392z Supporting Info

Inelastic Scattering of He Atoms and NO(X2Π) Molecules: The Role of Parity on the Differential Cross Section F. J. Aoiz and J. E. Verdasco, M. Brouard, J. Kłos, S. Marinakis, S. Stolte pp 14636–14649 DOI: 10.1021/jp9043732

Study of the Photobehavior of a Newly Synthesized Chiroptical Molecule: (E)-(Rp,Rp)-1,2-Bis{4-methyl-[2]paracyclo[2](5,8)quinolinophan-2-yl}ethene Pier Luigi Gentili, Laura Bussotti, Renzo Ruzziconi, Sara Spizzichino and Paolo Foggi pp 14650–14656 DOI: 10.1021/jp904365t

Quantum Mechanical Wave Packet and Quasiclassical Trajectory Calculations for the Li + H2+ Reaction N. Bulut, J. F. Castillo, L. Baares and F. J. Aoiz pp 14657–14663 DOI: 10.1021/jp904429e

Dissociation Rate Constant of the Hydrogen Fluoride Dimer by the ab Initio Anharmonic RRKM Theory L. Yao, A. M. Mebel, S. H. Lin pp 14664–14669 DOI: 10.1021/jp9044379

Cold Collisions of OH(2Π) Molecules with He Atoms in External Fields Z. Pavlovic, T. V. Tscherbul, H. R. Sadeghpour, G. C. Groenenboom and A. Dalgarno pp 14670–14680 DOI: 10.1021/jp904512r

Conformational Study of Taurine in the Gas Phase Vanessa Cortijo, M. Eugenia Sanz, Juan C. Lpez and Jos L. Alonso pp 14681–14683 DOI: 10.1021/jp904586c Supporting Info

Electronic Excitation of Cl− in Liquid Water and at the Surface of a Cluster: A Sequential Born−Oppenheimer Molecular Dynamics/Quantum Mechanics Approach Nuno Galamba, Ricardo A. Mata and Benedito J. Costa Cabral pp 14684–14690 DOI: 10.1021/jp904687k

Calculation of MP2 and Coupled-Cluster Molecular Properties Using the q-Integral Method H. C. B. de Oliveira, F. C. Rangel, C. S. Esteves, F. M. C. Vieira and K. C. Mundim pp 14691–14698 DOI: 10.1021/jp904807b

Activation of Ethane C−H and C−C Bonds by Gas Phase Th+ and U+: A Theoretical Study E. Di Santo, M. C. Michelini and N. Russo pp 14699–14705 DOI: 10.1021/jp9048154 Supporting Info

Mixed Valence Character of Anionic Linear Beryllium Chains: A CAS-SCF and MR-CI Study Mariachiara Pastore, Antonio Monari, Stefano Evangelisti and Thierry Leininger pp 14706–14710 DOI: 10.1021/jp904799z

Combined Experimental and Theoretical Study on Hydrogen-Bonded Complexes between Cyclic Ketones, Lactones, and Lactams with 3,4-Dinitrophenol M. Esseffar, A. El Firdoussi, W. Bouab, J.-L. M. Abboud, O. M and M. Yez pp 14711–14717 DOI: 10.1021/jp904827z Supporting Info

Structuring a Quantum Solvent around a Weakly Bound Dopant: The He−Cs2(3Σu) Complex Rita Prosmiti, Gerardo Delgado-Barrio and Pablo Villarreal, Ersin Yurtsever, Emanuele Coccia and Franco A. Gianturco pp 14718–14729 DOI: 10.1021/jp9048583

Self-Assembled Monolayers Based on Pd-Containing Organometallic Thiols: Preparation and Structural Characterization Rosa Vitaliano, Ilaria Fratoddi, Iole Venditti, Giuseppina Roviello, Chiara Battocchio, Giovanni Polzonetti and Maria Vittoria Russo pp 14730–14740 DOI: 10.1021/jp904865k Supporting Info

Cation−π-Anion Interaction in Alkali Ion−Benzene−Halogen Ion Clusters Margarita Albert, Antonio Aguilar and Fernando Pirani pp 14741–14748 DOI: 10.1021/jp904852x

Steric Effects in the Scattering of Oriented CH3Cl Molecular Beam from a Graphite Surface: Weak Interaction of Physisorption Tetsuya Fukuyama, Michio Okada and Toshio Kasai pp 14749–14754 DOI: 10.1021/jp904893z

Double Photoionization of CO2 Molecules in the 34−50 eV Energy Range M. Alagia, P. Candori, S. Falcinelli, M. Lavolle, F. Pirani, R. Richter, S. Stranges and F. Vecchiocattivi pp 14755–14759 DOI: 10.1021/jp9048988

Covalent vs Electrostatic Interactions in Rare Earth Systems: A Comparative Study of U(III), U(IV), and U(V) and Nd(III) Bonding Properties by DFT and CAS-PT2 Approaches Valentina Vetere, Pascale Maldivi, Bjrn O. Roos and Carlo Adamo pp 14760–14765 DOI: 10.1021/jp904889w Supporting Info

Guided-Ion-Beam and ab Initio Study of the Li+, K+, and Rb+ Association Reactions with Gas-Phase Butanone and Cyclohexanone in Their Ground Electronic States J. M. Lucas, J. de Andrs, E. Lpez, M. Albert, J. M. Bofill, D. Bassi, D. Ascenzi, P. Tosi and A. Aguilar pp 14766–14773 DOI: 10.1021/jp904910d

Structure versus Solvent Effects on Nonlinear Optical Properties of Push−Pull Systems: A Quantum-Mechanical Study Based on a Polarizable Continuum Model Alessandro Corozzi, Benedetta Mennucci, Roberto Cammi and Jacopo Tomasi pp 14774–14784 DOI: 10.1021/jp904906n

Atomic Alignment Effects for the Formation of Excimers RgX* (B, C) in the Reaction of Oriented Rg (3P2, MJ = 2) (Rg = Xe, Kr, Ar) + Halogen(X)-Containing Molecules H. Ohoyama, K. Yasuda and T. Kasai pp 14785–14790 DOI: 10.1021/jp904932u

Energy and Density Analyses of the 1Σu+ States in the H2 Molecule from the United Atom to Dissociation Giorgina Corongiu, Enrico Clementi pp 14791–14799 DOI: 10.1021/jp9049395

Differential Cross Sections for Rotational Excitation of ND3 by Ne Jeffrey J. Kay, Sebastiaan Y. T. van de Meerakker, Elisabeth A. Wade, Kevin E. Strecker and David W. Chandler pp 14800–14806 DOI: 10.1021/jp904983w

Quantum Stereodynamics for the Two Product Channels of the F + HD Reaction from the Complete Scattering Matrix in the Stereodirected Representation D. Skouteris, D. De Fazio, S. Cavalli and V. Aquilanti pp 14807–14812 DOI: 10.1021/jp904972n

In Silico Characterization of a Fourfold Magnesium Organometallic Compound in PTCDA Thin Films Costantino Zazza, Nico Sanna and Amedeo Palma pp 14813–14817 DOI: 10.1021/jp904940e

Theoretical Study of CH4−CH4, CHF3−CH4, CH4−H2O, and CHF3−H2O Dimers Joo B. L. Martins, Jos R. S. Politi, Edgardo Garcia, Alessandra F. A. Vilela and Ricardo Gargano pp 14818–14823 DOI: 10.1021/jp904962b

Dynamics of the O + CN Reaction and N + CO Scattering on Two Coupled Surfaces Erik Abrahamsson, Stefan Andersson, Nikola Markovi and Gunnar Nyman pp 14824–14830 DOI: 10.1021/jp904954k

Photoelectron Spectrum of Ammonia, a Test Case for the Calculation of Franck−Condon Factors in Molecules Undergoing Large Geometrical Displacements upon Photoionization Andrea Peluso, Raffaele Borrelli and Amedeo Capobianco pp 14831–14837 DOI: 10.1021/jp905004z Supporting Info

Correlations between Survival Probabilities and Ionization Energies of Slow Ions Colliding with Room-Temperature and Heated Surfaces of Carbon, Tungsten, and Beryllium Zdenek Herman, Jan abka and Andriy Pysanenko pp 14838–14844 DOI: 10.1021/jp904995p

Influence of Internal Rotation on Exothermic Reactions between Neutral Molecules at Low Temperatures Ronald McCarroll pp 14845–14850 DOI: 10.1021/jp905000y

Electronic and Vibrational Circular Dichroism Spectra of Chiral 4-X-[2.2]paracyclophanes with X Containing Fluorine Atoms Sergio Abbate, France Lebon, Roberto Gangemi, Giovanna Longhi, Sara Spizzichino and Renzo Ruzziconi pp 14851–14859 DOI: 10.1021/jp9050066 Supporting Info

Adsorption and Diffusion of Fe on a Titania Ultrathin Film Giovanni Barcaro and Alessandro Fortunelli pp 14860–14866 DOI: 10.1021/jp904998c

A Bond−Bond Description of the Intermolecular Interaction Energy: The Case of the Weakly Bound Acetylene−Hydrogen Complex F. Thibault, D. Cappelletti, F. Pirani and M. Bartolomei pp 14867–14874 DOI: 10.1021/jp905055n

Quantum Zeno Effect in a Model Multilevel Molecule D. Bruno, P. Facchi, S. Longo, P. Minelli, S. Pascazio and A. Scardicchio pp 14875–14886 DOI: 10.1021/jp9050512

Photophysical Properties of 1,3,5-Tris(2-naphthyl)benzene and Related Less-Arylated Compounds: Experimental and Theoretical Investigations Gianfranco Bocchinfuso, Claudia Mazzuca, Antonio Palleschi, Roberto Pizzoferrato and Pietro Tagliatesta pp 14887–14895 DOI: 10.1021/jp905059v

Vibrational Bound States of the He2Ne+ Cation Jos Zniga, Adolfo Bastida, Alberto Requena, Nadine Halberstadt, J. Alberto Beswick and Kenneth C. Janda pp 14896–14903 DOI: 10.1021/jp905043t

Uniform Semiclassical Approximation for the Wigner 6j-Symbol in Terms of Rotation Matrices Robert G. Littlejohn and Liang Yu pp 14904–14922 DOI: 10.1021/jp905056y

Temperature Effects on the Dissociative Electron Attachment to Dichlorobenzene Isomers M. Mahmoodi-Darian, A. Mauracher, A. Aleem, S. Denifl, B. Rittenschober, A. Bacher, M. Probst, T. D. Mrk and P. Scheier pp 14923–14929 DOI: 10.1021/jp9050726

Solvent-Induced Stereochemical Behavior of a Bile Acid-Based Biphenyl Phosphite: A Computational Study Antonella Cimoli, Giacomo Prampolini and Alessandro Tani pp 14930–14935 DOI: 10.1021/jp905062q

NMR Chemical Shielding and Spin−Spin Coupling Constants of Liquid NH3: A Systematic Investigation using the Sequential QM/MM Method Rodrigo M. Gester, Herbert C. Georg, Sylvio Canuto, M. Cristina Caputo and Patricio F. Provasi pp 14936–14942 DOI: 10.1021/jp9050484

Single-Parameter Quantification of the Sensitivity of a Molecular Collision to Molecular Polarization Marcelo P. de Miranda and Brian K. Kendrick pp 14943–14951 DOI: 10.1021/jp9050275

Quantum-Mechanical Study of the Collision Dynamics of O2(3Σg−) + O2(3Σg−) on a New ab Initio Potential Energy Surface Jess Prez-Ros, Massimiliano Bartolomei, Jos Campos-Martnez, Marta I. Hernndez and Ramn Hernndez-Lamoneda pp 14952–14960 DOI: 10.1021/jp905045b

Si(3P) + OH(X2Π) Interaction: Long-Range Multipolar Potentials of the Eighteen Spin−Orbit States Batrice Bussery-Honvault, Fabrice Dayou pp 14961–14968 DOI: 10.1021/jp905090x

Nanoparticles and Thin Film Formation in Ultrashort Pulsed Laser Deposition of Vanadium Oxide Roberto Teghil, Luciano D’Alessio, Angela De Bonis, Agostino Galasso, Neluta Ibris, Anna Maria Salvi, Antonio Santagata and Patrizia Villani pp 14969–14974 DOI: 10.1021/jp9050947

Molecular Dynamics Investigation of Charge Carrier Density Influence over Mobility in Conjugated Polymers Pedro Henrique de Oliveira Neto, Wiliam Ferreira da Cunha, Ricardo Gargano and Geraldo Magela e Silva pp 14975–14978 DOI: 10.1021/jp905095a

Eigen Energies and the Statistical Distributions of the Rovibrational Levels of the Bosonic van der Waals Argon Trimer Anton Gagin, Evgeny Yarevsky, Moses Salci and Nils Elander pp 14979–14986 DOI: 10.1021/jp905109c

355 nm Multiphoton Dissociation and Ionization of 2, 5-Dihydroxyacetophenone Yuri A. Dyakov, Shang-Ting Tsai, Arnab Bagchi, Chien-Ming Tseng, Yuan T. Lee and Chi-Kung Ni pp 14987–14994 DOI: 10.1021/jp905111p

Photodissociation Imaging of Diatomic Sulfur (S2) Pim W. J. M. Frederix, Chung-Hsin Yang, Gerrit C. Groenenboom and David H. Parker, Koutayba Alnama, Colin M. Western and Andrew J. Orr-Ewing pp 14995–15005 DOI: 10.1021/jp905104u

TS-1 from First Principles Aldo Gamba, Gloria Tabacchi and Ettore Fois pp 15006–15015 DOI: 10.1021/jp905110s

Collective Coordinate Description of Anisotropically Trapped Degenerate Fermi Gases Seth T. Rittenhouse, M. J. Cavagnero and Chris H. Greene pp 15016–15023 DOI: 10.1021/jp9051006

Bohmian Total Potential View to Quantum Effects III. Tunnelling in Phase Space Mara F. Gonzlez, Josep Maria Bofill and Xavier Gimnez pp 15024–15030 DOI: 10.1021/jp905132t

Theoretical and Experimental Study of Negative LiF Clusters Produced by Fast Ion Impact on a Polycrystalline 7LiF Target Francisco Alberto Fernandez-Lima, Omar P. Vilela Neto, Andr Silva Pimentel, M. A. C. Pacheco, Cssia Ribeiro Ponciano, Marco Antonio Chaer Nascimento and E. F. da Silveira pp 15031–15040 DOI: 10.1021/jp905138d Supporting Info

Spin Contamination Error in Optimized Geometry of Singlet Carbene (1A1) by Broken-Symmetry Method Yasutaka Kitagawa, Toru Saito, Yasuyuki Nakanishi, Yusuke Kataoka, Toru Matsui, Takashi Kawakami, Mitsutaka Okumura and Kizashi Yamaguchi pp 15041–15046 DOI: 10.1021/jp905125g Supporting Info

Potential Energy Surface for the H2O−H2 System P. R. P. Barreto, V. W. Ribas and F. Palazzetti pp 15047–15054 DOI: 10.1021/jp9051819 Supporting Info

Model Analysis of Rotationally Inelastic Ar + H2O Scattering in an Electric Field Mikhail Lemeshko and Bretislav Friedrich pp 15055–15063 DOI: 10.1021/jp9051598

A Computational Study of the Effects of Different Solvents on the Characteristics of the Intramolecular Hydrogen Bond in Acylphloroglucinols Liliana Mammino and Mwadham M. Kabanda pp 15064–15077 DOI: 10.1021/jp905180c Supporting Info

Two-Particle Coulomb Green Function Method with Projected Potential: Application to He Double Photoionization Luca Argenti and Renato Colle pp 15078–15084 DOI: 10.1021/jp905155w

Near Resonance Charge Exchange in Ion−Atom Collisions of Lithium Isotopes Peng Zhang, Enrico Bodo and Alexander Dalgarno pp 15085–15091 DOI: 10.1021/jp905184a

Scattering of Hyperthermal Nitrogen Atoms from the Ag(111) Surface Hirokazu Ueta, Michael A. Gleeson and Aart W. Kleyn pp 15092–15099 DOI: 10.1021/jp905167p

Tetrahedral Ordering in Water: Raman Profiles and Their Temperature Dependence M. Paolantoni, N. Faginas Lago, M. Albert and A. Lagan pp 15100–15105 DOI: 10.1021/jp9052083

3nj Morphogenesis and Semiclassical Disentangling Roger W. Anderson, Vincenzo Aquilanti, Annalisa Marzuoli pp 15106–15117 DOI: 10.1021/jp905212a

Absorption and Emission of the Apigenin and Luteolin Flavonoids: A TDDFT Investigation Anna Amat, Catia Clementi, Filippo De Angelis, Antonio Sgamellotti and Simona Fantacci pp 15118–15126 DOI: 10.1021/jp9052538 Supporting Info

Enantioselective HF Loss Promoted by Resonant Two-Photon Ionization of Supersonically Expanded (R)-1-Phenyl-2,2,2-trifluoroethanol Clusters A. Giardini, F. Rondino, A. Paladini, M. Speranza, M. Satta and S. Piccirillo pp 15127–15135 DOI: 10.1021/jp905322n

The OCS S L3MM Auger Spectrum and Angular Distributions Studied by Photoelectron−Auger Electron Coincidence Experiments P. Bolognesi, P. O’Keeffe and L. Avaldi pp 15136–15141 DOI: 10.1021/jp9053007

Theoretical and Experimental Study of Valence-Shell Ionization Spectra of Guanine Irina L. Zaytseva, Alexander B. Trofimov, Jochen Schirmer, Oksana Plekan, Vitaliy Feyer, Robert Richter, Marcello Coreno and Kevin C. Prince pp 15142–15149 DOI: 10.1021/jp905299z Supporting Info

Magnetic Interactions in Phenyl-Bridged Nitroxide Diradicals: Conformational Effects by Multireference and Broken Symmetry DFT Approaches Vincenzo Barone, Ivo Cacelli, Paola Cimino, Alessandro Ferretti, Susanna Monti and Giacomo Prampolini pp 15150–15155 DOI: 10.1021/jp9053346

Elastic Depolarization of OH(A) by He and Ar: A Comparative Study M. L. Costen, R. Livingstone, K. G. McKendrick and G. Paterson, M. Brouard, H. Chadwick, Y.-P. Chang and C. J. Eyles, F. J. Aoiz, J. Kłos pp 15156–15170 DOI: 10.1021/jp905348c

Theoretical Investigation of Thermal Decomposition of Peroxidized Coelenterazines with and without External Perturbations Hiroshi Isobe, Syusuke Yamanaka, Mitsutaka Okumura and Kizashi Yamaguchi pp 15171–15187 DOI: 10.1021/jp905401b Supporting Info

Scattering of Slow Metastable Argon Atoms by Dielectric Nanospheres J. Baudon, M. Hamamda, J. Grucker, F. Perales, G. Dutier and M. Ducloy, V. Bocvarski pp 15188–15192 DOI: 10.1021/jp905455t

Experimental and Theoretical Investigation of the Pyrrole/Al(100) Interface Alessandro Ruocco, Letizia Chiodo, Massimo Sforzini, Maurizia Palummo, Patrizia Monachesi and Giovanni Stefani pp 15193–15197 DOI: 10.1021/jp905537g

Solvation Dynamics and Adsorption on Ag Hydrosols of Oxazole: A Raman and Computational Study Marco Pagliai, Maurizio Muniz-Miranda, Gianni Cardini and Vincenzo Schettino pp 15198–15205 DOI: 10.1021/jp905530x

Antioxidant Properties of Pterocarpans through Their Copper(II) Coordination Ability. A DFT Study in Vacuo and in Aqueous Solution Giuliano Alagona and Caterina Ghio pp 15206–15216 DOI: 10.1021/jp905521u Supporting Info

Kinetics of Oxygen Adsorption and Initial Oxidation on Cu(110) by Hyperthermal Oxygen Molecular Beams Kousuke Moritani, Michio Okada, Yuden Teraoka, Akitaka Yoshigoe and Toshio Kasai pp 15217–15222 DOI: 10.1021/jp905564m

Molecular-Beam Scattering Experiments and Theoretical Calculations Probing Charge Transfer in Weakly Bound Complexes of Water L. F. Roncaratti, L. Belpassi, D. Cappelletti, F. Pirani and F. Tarantelli pp 15223–15232 DOI: 10.1021/jp905584p

Vibrational−Rotational Energy Distributions in the Reaction O− + D2 → OD + D− Yue Li, Li Liu and James M. Farrar pp 15233–15239 DOI: 10.1021/jp905610u Supporting Info

Electron-Wavepacket Reaction Dynamics in Proton Transfer of Formamide Kengo Nagashima and Kazuo Takatsuka pp 15240–15249 DOI: 10.1021/jp905583s

Collision Integrals for Interactions Involving Atoms in Electronically Excited States Annarita Laricchiuta, Fernando Pirani, Gianpiero Colonna, Domenico Bruno, Claudine Gorse, Roberto Celiberto and Mario Capitelli pp 15250–15256 DOI: 10.1021/jp9056779

Supersymmetric Quantum Mechanics, Excited State Energies and Wave Functions, and the Rayleigh−Ritz Variational Principle: A Proof of Principle Study Donald J. Kouri, Thomas Markovich and Nicholas Maxwell, Eric R. Bittner pp 15257–15264 DOI: 10.1021/jp905798m

Revealing Excited State Interactions by Quantum-Chemical Modeling of Vibronic Activities: The R2PI Spectrum of Adenine Irene Conti, Eugenio Di Donato, Fabrizia Negri and Giorgio Orlandi pp 15265–15275 DOI: 10.1021/jp905795n Supporting Info

Supersymmetric Approach to Excited States Eric R. Bittner, Jeremy B. Maddox and Donald J. Kouri pp 15276–15280 DOI: 10.1021/jp9058017

Symmetry and Broken-Symmetry in Molecular Orbital Descriptions of Unstable Molecules. 3. The Nature of Chemical Bonds of Spin Frustrated Systems T. Kawakami, R. Takeda, S. Nishihara, T. Saito, M. Shoji, S. Yamada, S. Yamanaka, Y. Kitagawa, M. Okumura and K. Yamaguchi pp 15281–15297 DOI: 10.1021/jp905991r Supporting Info

A New Rainbow: Angular Scattering of the F + H2(vi = 0, ji = 0) → FH(vf = 3, jf = 3) + H Reaction Chengkui Xiahou and J. N. L. Connor pp 15298–15306 DOI: 10.1021/jp906042g

Selective Vibrational Pumping of Molecular Hydrogen via Gas Phase Atomic Recombination Fabrizio Esposito and Mario Capitelli pp 15307–15314 DOI: 10.1021/jp9061829

Roaming Dynamics in Formaldehyde-d2 Dissociation Vasiliy Goncharov, Sridhar A. Lahankar, John D. Farnum, Joel M. Bowman and Arthur G. Suits pp 15315–15319 DOI: 10.1021/jp906248j

Photon and Electron Spins Curt Wittig pp 15320–15327 DOI: 10.1021/jp906255u

Crossed-Beam Dynamics, Low-Temperature Kinetics, and Theoretical Studies of the Reaction S(1D) + C2H4 Francesca Leonori, Raffaele Petrucci, Nadia Balucani and Piergiorgio Casavecchia, Marzio Rosi, Dimitris Skouteris, Coralie Berteloite, Sbastien D. Le Picard, Andr Canosa and Ian R. Sims pp 15328–15345 DOI: 10.1021/jp906299v

Vibronic Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: The Adenine Dimer Case Roberto Improta, Fabrizio Santoro, Vincenzo Barone and Alessandro Lami pp 15346–15354 DOI: 10.1021/jp906278t

Orthogonal Coordinates and Hyperquantization Algorithm. The NH3 and H3O+ Umbrella Inversion Levels M. Ragni, A. Lombardi, P. R. Pereira Barreto and A. C. Peixoto Bitencourt pp 15355–15365 DOI: 10.1021/jp906415m

Oxygen Adsorption on β-Cristobalite Polymorph: Ab Initio Modeling and Semiclassical Time-Dependent Dynamics M. Rutigliano, C. Zazza, N. Sanna, A. Pieretti, G. Mancini, V. Barone and M. Cacciatore pp 15366–15375 DOI: 10.1021/jp9066026

Quantum Tetrahedra Mauro Carfora, Annalisa Marzuoli, Mario Rasetti pp 15376–15383 DOI: 10.1021/jp909824h

Analytical Derivation of Row-Orthonormal Hyperspherical Harmonics for Triatomic Systems Desheng Wang and Aron Kuppermann pp 15384–15410 DOI: 10.1021/jp906473n