Journal of Computational Chemistry

Cover image for Vol. 36 Issue 29

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

Impact Factor: 3.589

ISI Journal Citation Reports © Ranking: 2014: 36/157 (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. Low-energy structures of benzene clusters with a novel accurate potential surface

    M. Bartolomei, F. Pirani and J.M.C. Marques

    Article first published online: 30 SEP 2015 | DOI: 10.1002/jcc.24201

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    This paper reports a detailed global optimization study on benzene clusters modeled with a new potential energy surface, which has been fine-tuned on accurate ab initio data. The low-energy structures obtained in this computational work are compatible with the available experimental results.

  2. Isomerization and fragmentation pathways of 1,2-azaborine

    Klara Edel, Reinhold F. Fink and Holger F. Bettinger

    Article first published online: 29 SEP 2015 | DOI: 10.1002/jcc.24189

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    Very recently, the isolation of 1,2-azaborine was achieved in a cryogenic matrix. The possible isomerization, ring opening, and fragmentation pathways of 1,2-azaborine are investigated computationally and compared with available experimental and theoretical results for the all-carbon system.

  3. Does enhanced oxygen activation always facilitate CO oxidation on gold clusters? (pages 2177–2187)

    Krishnakanta Mondal, Arup Banerjee, Alessandro Fortunelli and Tapan K. Ghanty

    Article first published online: 27 SEP 2015 | DOI: 10.1002/jcc.24194

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    Density functional calculations reveal that stronger CO adsorption leading to higher O2 activation can hinder the catalytic activity of a gold cluster.

  4. You have full text access to this OnlineOpen article
    Analytical gradients for MP2, double hybrid functionals, and TD-DFT with polarizable embedding described by fluctuating charges

    Ivan Carnimeo, Chiara Cappelli and Vincenzo Barone

    Article first published online: 24 SEP 2015 | DOI: 10.1002/jcc.24195

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    Development of code and methodologies for excited state properties with polarizable QM/MM methods.

  5. Computational design of organometallic oligomers featuring 1,3-metal-carbon bonding and planar tetracoordinate carbon atoms

    Xue-Feng Zhao, Cai-Xia Yuan, Xiang Wang, Jia-Jia Li, Yan-Bo Wu and Xiaotai Wang

    Article first published online: 24 SEP 2015 | DOI: 10.1002/jcc.24185

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    Organometallic complexes with the TiE2 (E=OH and SH) decoration on the edge of aromatic hydrocarbons have been computationally designed, which feature 1,3-metal-carbon (1,3-MC) bonding between titanium and planar tetracoordinate β-carbon. Condensation of these di-functional monomers by eliminating small molecules (H2O and H2S) produce chain-like oligomers. The HOMO-LUMO gaps of the oligomers decreases with growing oligomer chain, a trend that suggests possible semi-conductor properties for oligomers with longer chains.