Journal of Computational Chemistry

Cover image for Vol. 38 Issue 7

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

Impact Factor: 3.648

ISI Journal Citation Reports © Ranking: 2015: 41/163 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

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  1. Mechanistic insights on DBU catalyzed β-amination of nbs to chalcone driving by water: Multiple roles of water (pages 438–445)

    Haiyan Yuan and Jingping Zhang

    Version of Record online: 23 JAN 2017 | DOI: 10.1002/jcc.24700

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    DFT calculations were conducted to pursue deeper understandings on the mechanism and the explicit role of trace water in the DBU-catalyzed the β-amination of NBS to chalcone. Being different from previously proposed by Liang et al., a cooperative participation of both DBU and water is noticed in the preferred mechanism. Water molecules play pivotal roles as reactant, catalyst, and stabilizer to promote the reaction of chalcone and NBS.

  2. A surface site interaction point methodology for macromolecules and huge molecular databases (pages 419–426)

    Antoni Oliver, Christopher A. Hunter, Rafel Prohens and Josep L. Rosselló

    Version of Record online: 23 JAN 2017 | DOI: 10.1002/jcc.24695

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    This study presents a very fast (103 faster than DFT) method for calculation of molecular electrostatic potential surfaces (MEPS) using partial atomic charges (MMFF94). The results suggest that the method is valid for predicting molecular H-bond parameters (RMSD∼0.735), obtaining Surface Site Interaction Points (SSIP) for macromolecules and studying huge molecular databases.

  3. Efficient modeling of liquid phase photoemission spectra and reorganization energies: Difficult case of multiply charged anions (pages 427–437)

    Martina Rubešová, Veronika Jurásková and Petr Slavíček

    Version of Record online: 23 JAN 2017 | DOI: 10.1002/jcc.24696

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    An efficient approach for modeling liquid phase photoemission spectra is suggested and tested for a challenging case of multiply charged anions. The method is based on a combination of the reflection principle (taking into account nuclear quantum effects) with cluster-continuum model of the solvation. Additional non-empirical broadening is further applied to account for inhomogeneous broadening of the spectra. The relation between experimentally measured spectroscopic data and electrochemical quantities is discussed in the context of the present calculations.

  4. Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding (pages 406–418)

    Yoshio Nishimoto and Dmitri G. Fedorov

    Version of Record online: 23 JAN 2017 | DOI: 10.1002/jcc.24693

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    The three-body fragment molecular orbital (FMO3) method based on density-functional tight-binding (DFTB) is developed. The coordination number of sodium cation is overestimated by the two-body FMO-DFTB (FMO2-DFTB), while FMO3-DFTB reproduces it accurately. Although FMO3 is several times more expensive than FMO2, the former is much more accurate, especially for systems with charge delocalization.

  5. Evaluation of atomic pressure in the multiple time-step integration algorithm

    Yoshimichi Andoh, Noriyuki Yoshii, Atsushi Yamada and Susumu Okazaki

    Version of Record online: 20 JAN 2017 | DOI: 10.1002/jcc.24731

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    For molecular dynamics calculations, a series of equations to evaluate the atomic pressure in the RESPA multiple time-step (MTS) integration procedure are proposed on the basis of its equivalence to the Velocity-Verlet integration procedure with a single time step (STS). The atomic pressure calculated by our equations with the MTS integration shows excellent agreement with the reference value with the STS, whereas pressures calculated using the conventional ad hoc equations deviated from it.

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