Journal of Computational Chemistry

Cover image for Vol. 36 Issue 20

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. Constrained numerical gradients and composite gradients: Practical tools for geometry optimization and potential energy surface navigation

    Michael Stenrup, Roland Lindh and Ignacio Fdez. Galván

    Article first published online: 3 JUL 2015 | DOI: 10.1002/jcc.23987

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    Geometry optimization, a central problem in computational chemistry, is ideally performed using analytical gradients. However, for many high-level methods such gradients are not available and one has to resort to more expensive numerical differentiation. In this work, it is shown how constraints used to simplify the optimization problem can also be used to speed-up an underlying numerical gradient calculation. In addition, a method to combine numerical and analytical differentiation is proposed, allowing efficient, unconstrained optimization.

  2. Benchmark calculations of the adsorption of aromatic molecules on graphene

    Weizhou Wang, Tao Sun, Yu Zhang and Yi-Bo Wang

    Article first published online: 2 JUL 2015 | DOI: 10.1002/jcc.23994

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    M05-2X, M06-2X, M11-L, and N12 significantly underestimate the strengths of the adsorption of aromatic molecules on graphene. The best performing functionals are B97-D, B-LYP-D3, and ωB97X-D. The combination of SCS-SAPT0 and aug-cc-pVDZ performs very well for the energy component analysis of the adsorption of aromatic molecules on graphene.

  3. Structure and stability of noble gas bound EX3+ compounds (E = C, Ge, Sn, Pb; X = H, F, Cl, Br)

    Sudip Pan, Diego Moreno, Sreyan Ghosh, Pratim K. Chattaraj and Gabriel Merino

    Article first published online: 1 JUL 2015 | DOI: 10.1002/jcc.23986

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    Making a bond: inline image (E = C-Pb; X = H, F-Br) could bind noble gas atoms, particularly Ar to Rn, quite effectively. The π back-bonding causing X [RIGHTWARDS ARROW] E electron transfer plays an important role in deciding their noble gas binding ability.

  4. Four-component relativistic DFT calculations of 77Se NMR chemical shifts: A gateway to a reliable computational scheme for the medium-sized organoselenium molecules

    Yury Yu. Rusakov and Leonid B. Krivdin

    Article first published online: 1 JUL 2015 | DOI: 10.1002/jcc.23993

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    A versatile high-accuracy computational scheme for the 77Se NMR chemical shifts of the medium-sized organoselenium compounds is suggested within a framework of a full four-component relativistic density functional theory. The main accuracy factors (functionals, basis sets, relativistic geometry, vibrational corrections, and solvent effects) are addressed.

  5. Mechanism of proteolysis in matrix metalloproteinase-2 revealed by QM/MM modeling

    Tatiana Vasilevskaya, Maria G. Khrenova, Alexander V. Nemukhin and Walter Thiel

    Article first published online: 1 JUL 2015 | DOI: 10.1002/jcc.23977

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    QM/MM calculations on oligopeptide proteolysis in the active site of matrix metalloproteinase MMP-2 predict fast chemical steps and a rate-limiting product release.