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IssueInternational Journal of Quantum Chemistry: Volume 84, Issue 2
Special Issue:Third European Conference on Computational Chemistry (EUCO‐CC3) Edited with the Cooperation of the Working Party on Computational Chemistry of the Federation of European Chemical Society (Part II of II)
149-3292001
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Properties, Dynamics, and Electronic Structure of Condensed Systems and Clusters
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Influence of the alkyl chain length on the excited-state properties of 4-dialkyl-benzonitriles. A theoretical DFT/MRCI study
- Pages: 149-156
- First Published: 21 June 2001
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Electron structure of polysilanes. Are these polymers one-dimensional systems?
- Pages: 157-168
- First Published: 21 June 2001
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Molecular dynamics of phase transitions in clusters of alkali halides
- Pages: 169-180
- First Published: 21 June 2001
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Theoretical studies on the spectroscopy of the 7-azaindole monomer and dimer
- Pages: 181-191
- First Published: 21 June 2001
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Importance of frontier orbital interactions in addition reaction of water to disilene
- Pages: 192-197
- First Published: 21 June 2001
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Substituent effects on inversion motion of 4-silatriafulvene derivatives: An ab initio MO study
- Pages: 198-207
- First Published: 21 June 2001
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Structure and reactivity of Nin (n=7–14, 19) clusters
- Pages: 208-215
- First Published: 21 June 2001
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An effective hopping model for weakly interacting π systems: Electronic structure of stacked polyaromatic hydrocarbons
- Pages: 216-225
- First Published: 21 June 2001
Theoretical Biochemistry and Biophysics
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Nitrenes as intermediates in the thermal decomposition of aliphatic azides
- Pages: 241-248
- First Published: 21 June 2001
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Combined computational and experimental investigations on the diastereoselective hydrogenation of steroids by chiral oxazaborolidine
- Pages: 253-258
- First Published: 21 June 2001
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Semiempirical and spectroscopic study of a novel porphyrin dyad
- Pages: 259-263
- First Published: 21 June 2001
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Gas-phase acidity of proline from density functional computations
- Pages: 264-268
- First Published: 21 June 2001
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Structural motifs in α-pyridyl- and α-furylcinnamic acid assemblies— A molecular modeling study
- Pages: 269-275
- First Published: 21 June 2001
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A density functional study of the interconversion of carbonyls and alcohols in solution: Comparison of reaction mechanisms involving NADPH, histidine, and tyrosine
- Pages: 276-281
- First Published: 21 June 2001
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Common-sense reasoning cast over D–U model in simulation of chemical reactions
- Pages: 282-289
- First Published: 21 June 2001
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Protein matrix local fluctuations and substrate binding in HRPC: A proposed dynamic electrostatic sampling method
- Pages: 290-301
- First Published: 21 June 2001
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Quantum chemical analysis of the interactions of transition state analogs with leucine aminopeptidase
- Pages: 302-310
- First Published: 21 June 2001
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