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. 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.

  2. 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.

  3. 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.

  4. A multiple time step scheme for multiresolved models of Macromolecules

    Nicodemo Di Pasquale, Richard J. Gowers and Paola Carbone

    Article first published online: 26 MAR 2014 | DOI: 10.1002/jcc.23594

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    In the dual-resolved model, bead–bead and atom–atom interactions are sampled with two different timestep values. For k timesteps, bead–bead forces are approximated with their Taylor expansion:

  5. Assessment of the orbital-optimized coupled-electron pair theory for thermochemistry and kinetics: Improving on CCSD and CEPA(1)

    Emine Soydaş and Uğur Bozkaya

    Article first published online: 25 MAR 2014 | DOI: 10.1002/jcc.23592

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    An assessment of the orbital-optimized coupled-electron pair theory [or simply “optimized CEPA(0)”, OCEPA(0)] [Bozkaya and Sherrill, J. Chem. Phys., 2013, 139, 054104] for thermochemistry and kinetics is presented. Our results demonstrate that the OCEPA(0) method is quite helpful for problematic open-shell systems and transition-states as well as for closed-shell molecules.