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Directory Listing of /edt/manual/Magazine/J/Journal of Chemical Sciences IN/2005/Vol. 117, No. 5/

Folder.. - May 12 2020 11:53:44 AM
541(Supporting Information).pdf541(Supporting Information).pdf 9KB Mar 09 2012 12:28:05 PM
599(Supporting Information).pdf599(Supporting Information).pdf 92KB Mar 09 2012 12:28:05 PM
A conceptual DFT approach towards analyzing toxicity.pdfA 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.pdfA 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.pdfA 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 calculation to rationalize the swelling mechanism of clay type inorganic material.pdfApplication 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.pdfBasis 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.pdfBottlenecks 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.pdfChemical hardness and density functional theory.pdf 57KB Mar 09 2012 12:28:05 PM
Chemical reactivity of hypervalent silicon compounds.pdfChemical reactivity of hypervalent silicon compounds.pdf 45KB Mar 09 2012 12:28:05 PM
Condensation of the highest occupied molecular orbital within the electron localization function domains.pdfCondensation of the highest occupied molecular orbital within the electron localization function domains.pdf 56KB Mar 09 2012 12:28:05 PM
DFT reactivity indices in confined many-electron atoms.pdfDFT 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.pdfDynamic behavior of chemical reactivity indices in density functional theory A Bohn-Oppenheimer quantum molecular dynamics study.pdf 176KB Mar 09 2012 12:28:05 PM
Electron localization functions and local measures of the covariance.pdfElectron localization functions and local measures of the covariance.pdf 257KB Mar 09 2012 12:28:06 PM
Equalization equations in reactant resolution.pdfEqualization equations in reactant resolution.pdf 43KB Mar 09 2012 12:28:06 PM
Foreword.pdfForeword.pdf 4KB Mar 09 2012 12:28:06 PM
Generalized density-functional theory.pdfGeneralized density-functional theory.pdf 75KB Mar 09 2012 12:28:06 PM
Geometric interpretation of density displacements and charge.pdfGeometric interpretation of density displacements and charge.pdf 108KB Mar 09 2012 12:28:06 PM
Hardness and excitation energy.pdfHardness 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.pdfInvestigation of the role of the C-PCM solvent effect in reactivity indices.pdf 54KB Mar 09 2012 12:28:06 PM
Molecular quantum similarity using conceptual DFT descriptors.pdfMolecular quantum similarity using conceptual DFT descriptors.pdf 82KB Mar 09 2012 12:28:06 PM
On the significance of ELF basins.pdfOn the significance of ELF basins.pdf 25KB Mar 09 2012 12:28:06 PM
Performance of density functional theory methods to describe intramolecular hydrogen shifts.pdfPerformance 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.pdfRegioselectivity 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.pdfRelation between the Fukui function and the Coulomb hole.pdf 59KB Mar 09 2012 12:28:06 PM
Separability of local reactivity descriptors.pdfSeparability of local reactivity descriptors.pdf 137KB Mar 09 2012 12:28:06 PM
Some late-term thoughts of a density-functional theorist.pdfSome 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.pdfStudy 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.pdfThe 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.pdfThe 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.pdfThe 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.pdfThird-order energy derivative corrections to the Kohn-Sham orbital hardness tensor.pdf 49KB Mar 09 2012 12:28:07 PM