Journal of Computational Chemistry

Cover image for Vol. 36 Issue 12

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. Ab initio calculations of the ground and excited states of the ZrN molecule including spin-orbit effects

    Ayman Farhat and Saleh N. Abdul-Al

    Article first published online: 21 APR 2015 | DOI: 10.1002/jcc.23921

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    The electronic structure of the Zirconium Nitride molecule is studied with the inclusion of spin-orbit effects. The methods of multireference single and double configuration interaction (MRSDCI) are used to analyze the potential energy curves in the ground and excited states of this molecule. The spectroscopic constant for 34 spin-orbit state in ZrN is calculated.

  2. Efficient parametrization of complex molecule–surface force fields

    David Z. Gao, Filippo Federici Canova, Matthew B. Watkins and Alexander L. Shluger

    Article first published online: 16 APR 2015 | DOI: 10.1002/jcc.23904

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    Classical force fields are essential for studying the mobility and self-assembly of molecules on surfaces. This article presents an efficient scheme for parameterizing complex molecule-surface force fields directly from ab initio data. The embedded slab quantum mechanics / molecular mechanics model combined with genetic algorithm methods greatly reduces the computational expense of producing such force fields. This method is efficient enough to be applied routinely to each new molecule-surface combination of interest.

  3. Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations

    Shu-Ching Ou, Di Cui, Matthew Wezowicz, Michela Taufer and Sandeep Patel

    Article first published online: 13 APR 2015 | DOI: 10.1002/jcc.23906

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    GPU-enabled all-atom molecular dynamics simulations were performed to study the assembly of two (10,10) single-walled carbon nanotubes in 3 m NaI aqueous salt solution at different temperatures. The solvent components (water, anions, cations) show distinct responses to the change of temperature, which lead to different contribution to the strength of nanotube assembly.

  4. Theoretical and experimental investigation of crown/ammonium complexes in solution

    Andreas J. Achazi, Larissa K. S. von Krbek, Christoph A. Schalley and Beate Paulus

    Article first published online: 13 APR 2015 | DOI: 10.1002/jcc.23914

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    Gibbs energies of association inline image of monovalent crown/ammonium complexes in solution are calculated with DFT-D3(BJ) and the continuum solvation model COSMO-RS. For comparison, experimental data are obtained by isothermal titration calorimetry. Calculated and measured Gibbs energies of association inline image in solution agree well.

  5. Using bonding to guide transition state optimization

    Adam B. Birkholz and H. Bernhard Schlegel

    Article first published online: 2 APR 2015 | DOI: 10.1002/jcc.23910

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    Bonding information from the reactants and products is used to obtain a better initial guess of the transition state and to improve the efficiency of the transition state optimization.