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Directory Listing of /edt/manual/Magazine/J/Journal of Chemical Sciences IN/2005/Vol. 117, No. 5/
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Vol. 117, No. 5
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May 12 2020 11:53:44 AM
541(Supporting Information).pdf
9KB
Mar 09 2012 12:28:05 PM
599(Supporting Information).pdf
92KB
Mar 09 2012 12:28:05 PM
A conceptual DFT approach towards analyzing toxicity.pdf
236KB
Mar 09 2012 12:28:05 PM
A density functional theory-based chemical potential equalisation approach to molecular polarizability.pdf
71KB
Mar 09 2012 12:28:05 PM
A philicity based analysis of adsorption of small molecules in zeolites.pdf
66KB
Mar 09 2012 12:28:05 PM
Application of localized reactivity index in combination with periodic DFT calculatio
to rationalize the swelling mechanism of clay type inorganic material.pdf
173KB
Mar 09 2012 12:28:05 PM
Basis set effects on energy and hardness profiles of the hydrogen fluoride dimer.pdf
50KB
Mar 09 2012 12:28:05 PM
Bottlenecks in the prediction of regioselectivity of [4 + 2] cyclo-addition reactions.pdf
163KB
Mar 09 2012 12:28:05 PM
Chemical hardness and density functional theory.pdf
57KB
Mar 09 2012 12:28:05 PM
Chemical reactivity of hypervalent silicon compounds.pdf
45KB
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Condensation of the highest occupied molecular orbital within the electron localization function domains.pdf
56KB
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DFT reactivity indices in confined many-electron atoms.pdf
119KB
Mar 09 2012 12:28:05 PM
Dynamic behavior of chemical reactivity indices in density functional theory A Bohn-Oppenheimer quantum molecular dynamics study.pdf
176KB
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Electron localization functions and local measures of the covariance.pdf
257KB
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Equalization equations in reactant resolution.pdf
43KB
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Foreword.pdf
4KB
Mar 09 2012 12:28:06 PM
Generalized density-functional theory.pdf
75KB
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Geometric interpretation of density displacements and charge.pdf
108KB
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Hardness and excitation energy.pdf
39KB
Mar 09 2012 12:28:06 PM
Investigation of the role of the C-PCM solvent effect in reactivity indices.pdf
54KB
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Molecular quantum similarity using conceptual DFT descriptors.pdf
82KB
Mar 09 2012 12:28:06 PM
On the significance of ELF basins.pdf
25KB
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Performance of density functional theory methods to describe intramolecular hydrogen shifts.pdf
84KB
Mar 09 2012 12:28:06 PM
Regioselectivity in the [2 + 2] cyclo-addition reaction of triplet carbonyl compounds
to substituted alkenes A spin-polarized conceptual DFT approach.pdf
109KB
Mar 09 2012 12:28:06 PM
Relation between the Fukui function and the Coulomb hole.pdf
59KB
Mar 09 2012 12:28:06 PM
Separability of local reactivity descriptors.pdf
137KB
Mar 09 2012 12:28:06 PM
Some late-term thoughts of a density-functional theorist.pdf
15KB
Mar 09 2012 12:28:06 PM
Study of atomic and condensed atomic indices for reactive sites of molecules.pdf
190KB
Mar 09 2012 12:28:06 PM
The coordination chemistry of boron porphyrin complexes B2OX2 (TpYPP) (X = OH, F; Y = Cl, CH3) and their chemical reactivities.pdf
169KB
Mar 09 2012 12:28:06 PM
The electron-propagator approach to conceptual density-functional theory.pdf
116KB
Mar 09 2012 12:28:06 PM
The reaction force Three key points along an intrinsic reaction.pdf
256KB
Mar 09 2012 12:28:07 PM
Third-order energy derivative corrections to the Kohn-Sham orbital hardness tensor.pdf
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