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IssueInternational Journal of Quantum Chemistry: Volume 100, Issue 5
Special Issue:Current Trends in Computational Chemistry: A Selection of Papers from the 12th Annual Conference on Current Trends in Computational Chemistry
709-8312004
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Properties, Dynamics, and Electronic Structure of Atoms and Molecules
no
Time-dependent non-wavepacket theory of electron scattering
- Pages: 710-712
- First Published: 03 August 2004
no
Correlation between sensitivity and approximated heats of detonation of several nitroamines using quantum mechanical methods
- Pages: 713-719
- First Published: 15 September 2004
no
Relative energies, stereoelectronic interactions, and conformational interconversion in silacycloalkanes†
- Pages: 720-732
- First Published: 17 August 2004
no
Noncovalent intermolecular energetics: RDX crystal
- Pages: 733-739
- First Published: 05 August 2004
no
Ab initio studies of stepped {100} surfaces of KDP crystals
- Pages: 740-745
- First Published: 03 August 2004
no
Capillary electrophoretic separation and theoretical study of inclusion complexes of sulfobutyl ether β-cyclodextrin with estrogens
- Pages: 746-752
- First Published: 03 August 2004
no
A computational study of a fluorescent photoinduced electron transfer (PET) sensor for cations
- Pages: 753-757
- First Published: 12 August 2004
no
Self-assembly structure of the levulinic acid–melamine lattice
- Pages: 758-763
- First Published: 05 August 2004
no
Coupled-cluster studies of HOONO+: Additional conformers of the 2A″ON+OOH complex and a comparison of restricted and unrestricted open-shell Hartree–Fock coupled-cluster results
- Pages: 764-770
- First Published: 05 August 2004
no
Theoretical AM1 studies of inclusion complexes of heptakis(2-O-hydroxypropyl)-β-cyclodextrins with alkylated phenols
- Pages: 771-778
- First Published: 05 August 2004
no
Theoretical study of the ground-state gas-phase unimolecular decomposition channels of propynoic acid
- Pages: 779-787
- First Published: 13 August 2004
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A theoretical study of the structure and properties of uric acid: A potent antioxidant
- Pages: 801-809
- First Published: 01 September 2004
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Modeling of the molecular structure and catalytic activity of the new fullerene-based catalyst (η2-c60)pd(PPh3)2: An application in the reaction of selective hydrogenation of acetylenic alcohols
- Pages: 810-817
- First Published: 01 September 2004
no
Theoretical study of adsorption of methyl tert-butyl ether on the substituted tetrahedral surface of dickite
- Pages: 818-831
- First Published: 12 August 2004
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