Journal of Computational Chemistry

Cover image for Vol. 36 Issue 15

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

Impact Factor: 3.601

ISI Journal Citation Reports © Ranking: 2013: 36/148 (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. The competition of Y⋯o and X⋯n halogen bonds to enhance the group V σ-hole interaction in the NCY⋯o[DOUBLE BOND]PH3⋯NCX and O[DOUBLE BOND]PH3⋯NCX⋯NCY (X, Y[DOUBLE BOND]F, Cl, and Br) complexes

    Wei Li, Yanli Zeng, Xiaoyan Li, Zheng Sun and Lingpeng Meng

    Article first published online: 27 APR 2015 | DOI: 10.1002/jcc.23922

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    In this work, the complexes O[DOUBLE BOND]PH3⋯NCX, NCY⋯O[DOUBLE BOND]PH3⋯NCX, and O[DOUBLE BOND]PH3⋯NCX⋯NCY (X, Y[DOUBLE BOND]F, Cl, Br) were designed to investigate the enhancing effects of Y⋯O and X⋯N halogen bonds on the P⋯N Group V σ-hole interaction. The Y⋯O halogen bonds affect the σ-hole region (decreased density region) outside the phosphorus atom more than the P⋯N internuclear region (increased density region outside the nitrogen atom), while it is contrary for the X⋯N halogen bonds.

  2. DOCK 6: Impact of new features and current docking performance (pages 1132–1156)

    William J. Allen, Trent E. Balius, Sudipto Mukherjee, Scott R. Brozell, Demetri T. Moustakas, P. Therese Lang, David A. Case, Irwin D. Kuntz and Robert C. Rizzo

    Article first published online: 27 APR 2015 | DOI: 10.1002/jcc.23905

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    DOCK is a structure-based design program developed over the past 30+ years. The current performance of DOCK version 6.7, made possible by new advances to the codebase, algorithmic updates, and optimized input parameters, is presented. The effectiveness of DOCK is demonstrated in pose reproduction, cross-docking (pictured), and enrichment experiments to systems that are of interest as drug targets. The current release is available for download at:

  3. Electronic stress tensor analysis of molecules in gas phase of CVD process for gesbte alloy

    Hiroo Nozaki, Yuji Ikeda, Kazuhide Ichikawa and Akitomo Tachibana

    Article first published online: 23 APR 2015 | DOI: 10.1002/jcc.23920

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    The chemical bonds among Ge, Sb, and Te atoms are analyzed by the electronic stress tensor density and associated energy density. The covalency and metallicity of these bonds are examined in terms of the electronic stress tensor analysis, and they are contrasted with those in the hydrocarbon molecules and alkali metal clusters. Also, the energy density integrated over the “Lagrange surface” between two atoms is found to be proportional to their force constant.

  4. [DBU-h]+ and h2o as effective catalyst form for 2,3-dihydropyrido[2,3-d]pyrimidin-4(1h)-ones: A DFT study

    Haiyan Yuan and Jingping Zhang

    Article first published online: 23 APR 2015 | DOI: 10.1002/jcc.23923

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    DFT invesigations suggest that [DBU-H]+-H2O acts as a high efficency, green catalyst to facilitate the formation of 2,3-dihydropyrido[2,3-d]-pyrimidin-4(1H)-ones. The calculated results open a new insight for the green catalyst model of DBU-H2O.

  5. Electronic, bonding, and optical properties of 1d [CuCN]n (n = 1–10) chains, 2d [CuCN]n (n = 2–10) nanorings, and 3d [Cun(CN)n]m (n = 4, m = 2, 3; n = 10, m = 2) tubes studied by DFT/TD-DFT methods

    Athanassios C. Tsipis and Alexandros V. Stalikas

    Article first published online: 23 APR 2015 | DOI: 10.1002/jcc.23932

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    A series of linear 1-D [CuCN]n (n = 1–10) chains, cyclic 2-D [CuCN]n (n = 2–10) nanorings, and 3-D [Cun(CN)n]m (n = 4, m = 2, 3; n = 10, m = 2) tubes are investigated by means of a multitude of computational methodologies using DFT and time-dependent density-functional theory methods. Particular emphasis was given on the photophysical properties (absorption and emission spectra) of the [CuCN]n chains, nanorings, and tubes.