International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 17

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry


Cover Gallery 2012

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Volume 112, Issue 17
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Volume 112, Issue 17b
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Volume 112, Issue 18
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Volume 112, Issue 18b
A symmetry adapted approach to the dynamic Jahn-Teller problem: Application to mixed-valence polyoxometalate clusters with keggin structureHeI2 interaction potential based on an interpolation schemeModeling molecular interactions by analytic potentials: Analytic perturbation treatmentBeryllium cluster cages endohedrally doped by hydrogen: H2@Ben (8 = n = 14)e
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Volume 112, Issue 19
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Volume 112, Issue 19b
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Volume 112, Issue 20
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Volume 112, Issue 20b
Brazilian Symposium of Theoretical Chemistry (SBQT)Brazilian Symposium of Theoretical Chemistry (SBQT)Brazilian Symposium of Theoretical Chemistry (SBQT)Bondpseudorotation, Jahn-Teller, and pseudo-Jahn-Teller effects in the cyclopentadienyl cation and its pentahalogeno derivatives)
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Volume 112, Issue 21
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Volume 112, Issue 21b
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Volume 112, Issue 22
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Volume 112, Issue 22b
Mexican Theoretical Physical Chemistry Meetings (RMFQT)First principles calculations of pKa values of amines in aqueous solution: Application to neurotransmittersMexican Theoretical Physical Chemistry Meetings (RMFQT)The molecular structure of AgBr2 and AgBr2+. A benchmark CASSCF, CASPT2, and averaged coupled pair functional study
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Volume 112, Issue 23
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Volume 112, Issue 24
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Volume 112, Issue 24
A two-state reactivity rationale for the reaction of ta atom with acetonitrile in the gas phaseMolecular dynamics study of gramicidin a in lipid bilayer: Structure and lateral pressure profileDensity functional studies of the structural variety of the Cu2S2 core of the CuA site

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