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. A reference-free stockholder partitioning method based on the force on electrons

    Stijn Fias, Farnaz Heidar-Zadeh, James S. M. Anderson, Paul W. Ayers and Robert G. Parr

    Version of Record online: 19 NOV 2017 | DOI: 10.1002/jcc.25114

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    Dividing molecules based on the relative influence of a molecule's atomic nuclei on the electrons at a given point in space gives a stockholder partitioning that does not require making any arbitrary choice for “reference” atoms. The resulting method has some favorable properties, including the fact that all the electron density at an atomic nucleus is assigned to that nucleus and the fact all the atoms in a molecule decay at a uniform asymptotic rate. Unfortunately, the specific realizations of this strategy that we explored are not easily generalized to spatially degenerate ground states and have erratic numerical performance.

  2. Development of spin-orbit coupling for stochastic configuration interaction techniques

    Paul Murphy, Jeremy P. Coe and Martin J. Paterson

    Version of Record online: 19 NOV 2017 | DOI: 10.1002/jcc.25110

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    We have developed the stochastic method Monte Carlo Configuration Interaction to calculate spin-orbit coupling properties of a range of atoms and molecules using the Breit-Pauli Spin-Orbit Hamiltonian with effective nuclear charges in the one-electron operator. Following the initial proof-of-concept, we present successful predictions of spin-orbit matrix elements between the inline image, inline image, and inline image states of molecular oxygen to demonstrate general applicability of the technique using highly compact wavefunctions with no prior knowledge or assumption of the important orbitals.

  3. 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.

  4. 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.

  5. 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.

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