Journal of Computational Chemistry

Cover image for Vol. 36 Issue 23

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. A topological assessment of the electronic structure of mesoionic compounds

    Italo Curvelo Anjos and Gerd Bruno Rocha

    Article first published online: 31 JUL 2015 | DOI: 10.1002/jcc.24027

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    Mesoionic compounds have been described as heterocyclic molecules with delocalized π-bonds and strong charge separation. Classical representations of these compounds place the positive and negative charges at well-defined regions. Topological calculations, however, show that neither the charge nor the π-delocalization are restricted to these specific regions. They both depend on the nature of the ring atoms and the substituent groups attached to them.

  2. An enhanced monte–carlo outlier detection method

    Liangxiao Zhang, Peiwu Li, Jin Mao, Fei Ma, Xiaoxia Ding and Qi Zhang

    Article first published online: 31 JUL 2015 | DOI: 10.1002/jcc.24026

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    Based on Monte–Carlo outlier detection, an enhanced Monte–Carlo outlier detection method by establishing cross-prediction models using determinate normal samples and analyzing the distribution of prediction errors individually for dubious samples.

  3. Electron density analysis of large (molecular and periodic) systems: A parallel implementation

    Silvia Casassa, Alessandro Erba, Jacopo Baima and Roberto Orlando

    Article first published online: 31 JUL 2015 | DOI: 10.1002/jcc.24033

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    A parallel implementation is presented of a series of algorithms for the analysis of the wave-function of large molecular and periodic systems. The speedup of the calculation as a function of the number of processors used is documented also for Bader's topological analysis of the electron charge density in the case of the crambin crystallized protein.

  4. Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry

    Riccardo Petraglia, Adrien Nicolaï, Matthew D. Wodrich, Michele Ceriotti and Clemence Corminboeuf

    Article first published online: 31 JUL 2015 | DOI: 10.1002/jcc.24025

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    Replica-exchange molecular dynamics (REMD) is combined with density functional tight binding (DFTB) and applied to organic chemical problems. REMD@DFTB permits thorough exploration of the potential energy surface and reveals new insights and chemistry that likely would be missed using static electronic structure computations.

  5. Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields

    Marie Zgarbová, Andreana M. Rosnik, F. Javier Luque, Carles Curutchet and Petr Jurečka

    Article first published online: 30 JUL 2015 | DOI: 10.1002/jcc.24012

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    Explicit inclusion of polarization in empirical force fields may improve transferability of dihedral angle parameters between molecules and different environments and also additivity of the dihedral terms in larger molecules. However, treatment of the short range polarization interactions between close neighbors, that is, the 1–2 and 1–3 interactions, seems to be crucial in achieving the desired effects.