Journal of Computational Chemistry

Cover image for Vol. 39 Issue 1

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

Impact Factor: 3.229

ISI Journal Citation Reports © Ranking: 2016: 55/166 (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. Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity

    Yunwen Tao, Wenli Zou, Dieter Cremer and Elfi Kraka

    Version of Record online: 16 NOV 2017 | DOI: 10.1002/jcc.25109

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    A generalized algorithm for correlating the normal vibrational spectra of any pair of structurally related molecules A and B is introduced. The algorithm uses a conceptual “Mutation Path” to connect two sets of normal vibrations modes. The deficiency of normal mode correlation motivates the correlation of the local vibrational modes between two molecules, which provides a new avenue to compare the local features of electronic structure between them.

  2. A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds

    Ekaterina Bartashevich and Vladimir Tsirelson

    Version of Record online: 15 NOV 2017 | DOI: 10.1002/jcc.25112

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    The joint analysis of the potential acting on an electron in a molecule (PAEM) and the electrostatic potential (ESP) expands the tools for halogen bond studying within the σ-hole concept. The curvatures of PAEM and ESP distribution along the halogen bond are opposite. For a typical halogen bond, PAEM mapped on the isosurface of the reduced density gradient from the side of halogen is differed from one on the side of the electron donor atom.

  3. Analytical hessian fitting schemes for efficient determination of force-constant parameters in molecular mechanics

    Ruixing Wang, Mikhail Ozhgibesov and Hajime Hirao

    Version of Record online: 14 NOV 2017 | DOI: 10.1002/jcc.25100

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    In an attempt to develop efficient protocols for determining force-constant parameters used in molecular mechanics simulations, we formulated the full Hessian fitting and internal Hessian fitting schemes. We previously developed the partial Hessian fitting scheme. In this article, we compare and discuss these three Hessian fitting schemes.

  4. Quantum crystallography: A perspective

    Lou Massa and Chérif F. Matta

    Version of Record online: 14 NOV 2017 | DOI: 10.1002/jcc.25102

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    Extraction of the full quantum mechanics from the X-ray scattering experiment.

  5. Breaking the polar-nonpolar division in solvation free energy prediction

    Bao Wang, Chengzhang Wang, Kedi Wu and Guo-Wei Wei

    Version of Record online: 11 NOV 2017 | DOI: 10.1002/jcc.25107

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    The traditional polar and nonpolar division of solvation free energies is ad hoc and inaccurate. This work offers a feature functional theory (FFT)-based approach to describe the nonlinear and nonadditive interactions between polar and nonpolar components. FFT utilizes machine learning algorithms to convolve both polar and nonpolar features for solvation free energy predictions. A root-mean-square error of 1.05 kcal/mol is achieved in the leave-one-out solvation free energy prediction of a relatively large dataset of 668 molecules.

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