Journal of Computational Chemistry

Cover image for Vol. 36 Issue 14

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. 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.

  2. [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.

  3. 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.

  4. Inter- and intramolecular CF···c[DOUBLE BOND]o interactions on aliphatic and cyclohexane carbonyl derivatives

    Rodrigo A. Cormanich, Roberto Rittner, David O'Hagan and Michael Bühl

    Article first published online: 23 APR 2015 | DOI: 10.1002/jcc.23918

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    Prototypical inter- and intramolecular CF···C[DOUBLE BOND]O interactions are assessed computationally at the B3LYP-D3 level. The interactions are noticeable in intermolecular complexes 1, where they can amount to stabilizations around about 1 kcal mol, however, they are not strong enough to dominate conformational preferences in organofluorine derivatives such as 2 - 4.

  5. Development of minimized mixing molecular orbital method for designing organic ferromagnets

    Xun Zhu and Yuriko Aoki

    Article first published online: 22 APR 2015 | DOI: 10.1002/jcc.23915

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    Conventional ab initio methods face difficulties when they are applied to huge high-spin open-shell systems such as organic ferromagnets due to the quick increase of CPU time relative to the size of the system. To solve this problem, the minimized mixing elongation (MMELG) method is a linear-scaling quantum chemical method that utilizes minimized mixing and regional localized molecular orbitals to treat the system with constant size at each elongation step. The Lmin method with an index Lmin is combined with the MMELG method to design organic ferromagnets.