Journal of Computational Chemistry

Cover image for Vol. 35 Issue 13

Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner

Impact Factor: 3.835

ISI Journal Citation Reports © Ranking: 2012: 34/152 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

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Recently Published Articles

  1. Reactivity index based on orbital energies

    Takao Tsuneda and Raman K. Singh

    Article first published online: 17 APR 2014 | DOI: 10.1002/jcc.23599

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    Chemical reactivity depends on the orbital energy gap contributing to the reaction in the initial reaction process. This is because the small orbital energy gap gradient indicates the precursory charge transfer process, while the large gradient implies the initial structural transformation. Analyses using a normalized reaction diagram show that large orbital energy gap gradients are given for specific reactions, including several SN2 reactions, which are experimentally established to get around the optimum reaction pathways.

  2. Using operators to expand the block matrices forming the Hessian of a molecular potential

    Martin Carlsen

    Article first published online: 16 APR 2014 | DOI: 10.1002/jcc.23609

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    Compact expressions for the derivatives of a molecular potential are important for use in theoretical and practical applications. In this work, the second-order derivatives are expanded in terms of operators. This leads to a new set of formulas that can be implemented efficiently in high-level programming languages.

  3. SN1-SN2 and SN2-SN3 mechanistic changes revealed by transition states of the hydrolyses of benzyl chlorides and benzenesulfonyl chlorides

    Shinichi Yamabe, Guixiang Zeng, Wei Guan and Shigeyoshi Sakaki

    Article first published online: 14 APR 2014 | DOI: 10.1002/jcc.23607

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    Transition states of hydrolysis reactions Z[BOND]C6H4[BOND]X[BOND]Cl are investigated with specific water molecules (n = 6, 9, 11, 17, 23, and 29), where X = CH2, and SO2 and Z = O2N, Cl, H, H3C, and H3CO. In the case of a large n value and an electron-donating Z group, the hydrolysis reaction occurs through a SN2 mechanism. However, the combination of a small n value and an electron-withdrawing Z group converts the reaction mechanism to SN3.

  4. gWEGA: GPU-accelerated WEGA for molecular superposition and shape comparison

    Xin Yan, Jiabo Li, Qiong Gu and Jun Xu

    Article first published online: 11 APR 2014 | DOI: 10.1002/jcc.23603

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    A graphic processing unit (GPU)-accelerated weighted Gaussian algorithm for shape and/or pharmacophore features-based molecular superimposing is reported. The algorithm can search more than 55 million three-dimensional structures per second with multiple GPU nodes.

  5. Analyzing the electric response of molecular conductors using “electron deformation” orbitals and occupied-virtual electron transfer

    Marcos Mandado and Nicolás Ramos-Berdullas

    Article first published online: 27 MAR 2014 | DOI: 10.1002/jcc.23595

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    Electron deformation orbitals and occupied-virtual electron transfer induced by a constant external electric perturbation provide an orbital picture of the charge transfer process. The proposed methodology is qualitatively related to the band model of conductivity and allows discernment between good and poor unimolecular conductors in terms of their electronic structure.