International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 20

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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  • Current Issue:October 15, 2014

    Volume 114, Issue 20

    Special Issue: Highlights of QUITEL 2013

  • October 5, 2014

    Volume 114, Issue 19

    Special Issue: Highlights of QUITEL 2013

  • September 15, 2014

    Volume 114, Issue 18

    Special Issue: VIIIth Congress of the Internationa...

  • September 5, 2014

    Volume 114, Issue 17

    Special Issue: VIIIth Congress of the Internationa...

  • August 15, 2014

    Volume 114, Issue 16

    Special Issue: VIIIth Congress of the Internationa...

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Recently Published Articles

  1. You have free access to this content
    Reaction coordinates for elucidating reaction dynamics with anharmonic couplings

    Shinnosuke Kawai

    Article first published online: 30 AUG 2014 | DOI: 10.1002/qua.24754

    Thumbnail image of graphical abstract

    In many chemical reactions, the dynamics occurring in the region around a saddle point play an essential role in determining the reactivity. The dynamics appears complicated when there exist significant couplings between the reactive and vibrational degrees of freedom. The present review describes recent studies of coordinate transformations designed to disentangle the couplings and reveal the underlying structure of the dynamics.

  2. Molecule-adapted basis sets optimized with a quantum Monte Carlo method

    Priscilla Mendes Arruda, Antônio Canal Neto, Mauro Cesar Martins Campos, Henrique Raulino Coelho da Cruz and Fábio Alves dos Santos

    Article first published online: 26 AUG 2014 | DOI: 10.1002/qua.24752

    Thumbnail image of graphical abstract

    The Monte Carlo simulated annealing method is used to optimize correlated Gaussian basis functions in molecular environment to produce new basis set, named as hybrid-basis set, for H2O, CN, N2, CO, BF, NO+, CO2, and CS systems. The proposed methodology is a simple and effective way to improve basis functions optimized in atomic environment, without the need to enlarge the molecular basis sets.

  3. The effect of boron nitride nanotubes size on the HArF interaction by NBO and AIM analysis

    Ying Gao, Heng-Qing Wu, Rong-Lin Zhong, Hong-Liang Xu, Shi-Ling Sun, Liang Zhao and Zhong-Min Su

    Article first published online: 22 AUG 2014 | DOI: 10.1002/qua.24749

    Thumbnail image of graphical abstract

    Noble-gas hydride HArF can be encapsulated in boron nitride nanotubes (BNNTs). First-principles calculations provide useful insight in the structure–property relationship between the HArF and BNNTs. Because of its interaction with HArF, the electron density of the BNNTs decreases with the increase of their diameter. H-Ar interaction is found to have mainly covalent character, while Ar and F interact mainly noncovalenty.

  4. A computational investigation of the hydrogenation of imine catalyzed by rhodium thiolate complexes

    Honghong Zhang, Xue Zhao and Dezhan Chen

    Article first published online: 22 AUG 2014 | DOI: 10.1002/qua.24751

    Thumbnail image of graphical abstract

    Recently developed Rhodium thiolate complexes exhibit high catalytic activity and exclusive chemoselectivity toward imine hydrogenation under mild conditions. Density functional theory calculations provide an insight into the mechanism of this catalytic reaction. The reaction is found to proceed via a 3-steps ionic mechanism, with the heterolytic splitting of dihydrogen as rate-determining step.

  5. Preface (pages 1237–1238)

    Alfonso Hernández-Laguna and Claro Ignacio Sainz-Díaz

    Article first published online: 18 AUG 2014 | DOI: 10.1002/qua.24737

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