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IssueInternational Journal of Quantum Chemistry: Volume 100, Issue 6
Special Issue:Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology
833-119620 December 2004
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Attosecond localization of electrons in molecules
- Pages: 834-844
- First Published: 10 September 2004
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Impact of neglecting p-type spin–orbit coupling during electronic structure calculations on solids
- Pages: 845-850
- First Published: 27 July 2004
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Spectroscopic constants of H2 using Monte Carlo methods
- Pages: 851-857
- First Published: 27 July 2004
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State arbitrariness of the noninteracting fermion model in quantal density functional theory
- Pages: 858-866
- First Published: 06 August 2004
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Theoretical studies on many-band effects in superconductivity and magnetism†
- Pages: 867-876
- First Published: 27 July 2004
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Ground-state geometry and electronic structure of light atom clusters, especially H isotopes, Li, B, and C
- Pages: 877-886
- First Published: 06 August 2004
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Theory of chemical bonds in metalloenzymes I: Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores
- Pages: 887-906
- First Published: 27 August 2004
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Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (Hn) and copper bromide (CunBrm)
- Pages: 907-917
- First Published: 27 August 2004
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Formulation and numerical approach to molecular systems by the Green function method without Born–Oppenheimer approximation II: Nucleus–electron correlation
- Pages: 918-926
- First Published: 27 July 2004
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Theoretical studies on effective exchange integrals using spin correlation function analysis and magnetic effective density functional (MEDF) method
- Pages: 927-936
- First Published: 27 July 2004
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The exclusion principle for interacting electrons: Kohn–Sham versus Thomas–Fermi
- Pages: 937-942
- First Published: 27 July 2004
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The electronic structure and magnetic property of metal-oxo, porphyrin manganese-oxo, and μ-oxo-bridged manganese porphyrin dimer
- Pages: 943-956
- First Published: 29 July 2004
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Isospectral orthogonal polynomials from the Darboux transforms
- Pages: 957-963
- First Published: 27 July 2004
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Conformational studies of benzyl alcohol and benzyl fluoride
- Pages: 964-972
- First Published: 29 July 2004
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Studies of observed trends in values of Bethe–Bloch parameters extracted from stopping power measurements
- Pages: 973-980
- First Published: 29 July 2004
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Spindle structure of the stress tensor of chemical bond
- Pages: 981-993
- First Published: 10 September 2004
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Planck–Benzinger thermal work function in biological systems
- Pages: 994-1002
- First Published: 29 July 2004
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Application of spectral intensities through a model potential approach to the prediction of photodissociation rate constants of CFC molecules in the ionosphere
- Pages: 1003-1013
- First Published: 27 July 2004
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Relativistic electron theory: Is spin a property of the electron in vacuo or of the electromagnetic field interaction
- Pages: 1014-1018
- First Published: 09 September 2004
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Application of transfer Hamiltonian quantum mechanics to multi-scale modeling
- Pages: 1019-1025
- First Published: 30 August 2004
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Wave-function-based ab initio correlation treatment for the buckminsterfullerene C60
- Pages: 1026-1032
- First Published: 27 July 2004
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Fast preparation method of effective pure states for NMR-quantum computer with controlled-not gates
- Pages: 1033-1037
- First Published: 30 August 2004
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Neural membrane field effects in a cytoskeleton corral: Microdomain regulation of impulse propagation
- Pages: 1038-1046
- First Published: 30 August 2004
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Short-range exchange-correlation energy of a uniform electron gas with modified electron–electron interaction
- Pages: 1047-1056
- First Published: 21 September 2004
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Applicability criterion for semiclassical Bohmian dynamics
- Pages: 1057-1064
- First Published: 30 August 2004
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The ability of the Gaussian-2, Gaussian-3, Complete Basis Set–QB3, and Complete Basis Set–APNO model chemistries to model the geometries of small water clusters
- Pages: 1065-1070
- First Published: 23 September 2004
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Computer simulations of voltage-gated potassium channel KvAP
- Pages: 1071-1078
- First Published: 21 September 2004
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Critical angle and energy of DCS surface for e-argon scattering
- Pages: 1079-1085
- First Published: 21 September 2004
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Fulleride superconductivity compared and contrasted with RVB theory of high Tc cuprates
- Pages: 1092-1103
- First Published: 29 July 2004
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Determination of the absolute configuration of calliactine by quantum chemical calculations
- Pages: 1104-1113
- First Published: 30 August 2004
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A study of ring-substituent influence on pharmacological activity in a series of phenethylamine-type psychedelics
- Pages: 1114-1121
- First Published: 23 September 2004
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Electron interaction in weakly confining quantum dot potentials
- Pages: 1122-1130
- First Published: 23 September 2004
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Brueckner orbitals, Dyson orbitals, and correlation potentials
- Pages: 1131-1135
- First Published: 27 July 2004
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Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions
- Pages: 1136-1152
- First Published: 30 August 2004
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Quantum hydrodynamics: Mixed states, dissipation, and a new hybrid quantum-classical approach
- Pages: 1153-1162
- First Published: 27 August 2004
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Quantum electronic transport in a configuration interaction basis
- Pages: 1163-1169
- First Published: 25 August 2004
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More QR-SCMEH-MO calculations on group VIB transition metal molecules, M2 (M = Cr, Mo, W, Sg): Valence and valence-core effects
- Pages: 1170-1178
- First Published: 15 September 2004
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J-model for magnetism and superconductivity of triangular, kagome, and related spin lattice systems
- Pages: 1179-1196
- First Published: 30 August 2004
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