Journal of Computational Chemistry

Cover image for Vol. 37 Issue 25

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

Impact Factor: 3.648

ISI Journal Citation Reports © Ranking: 2015: 40/163 (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. A stress tensor and QTAIM perspective on the substituent effects of biphenyl subjected to torsion

    D. Jiajun, J. R. Maza, Y. Xu, T. Xu, R. Momen, S. R. Kirk and S. Jenkins

    Version of Record online: 21 AUG 2016 | DOI: 10.1002/jcc.24476

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    QTAIM interpreted Hammett constants, aΔH(rb), are introduced and unexpectedly yield very good agreement for the x groups with the Hammett para-, meta-, and ortho-substituent constants. This work presents the interpreted substituent constants of seven new biphenyl substituent groups, where tabulated Hammett substituent constant values are not available; y = SiH3, ZnCl, COOCH3, SO2NH2, SO2OH, COCl, CB3. Independent conformation is provided using the stress tensor polarizability Pσ.

  2. Electrostatic component of binding energy: Interpreting predictions from poisson–boltzmann equation and modeling protocols

    Arghya Chakavorty, Lin Li and Emil Alexov

    Version of Record online: 21 AUG 2016 | DOI: 10.1002/jcc.24475

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    Poisson–Boltzmann framework for implicit solvent models deliver results that are sensitive to various physical and numerical input parameters. This should not, however, be interpreted as its weakness. Emphasis is given on what these variations indicate when one considers different force fields, extents of minimization and method of dielectric assignment. All these interpretations are made in terms of the electrostatic component of binding energy ΔΔGelec of binary protein complexes.

  3. Explicitly correlated frequency-independent second-order green's function for accurate ionization energies

    Yu-ya Ohnishi and Seiichiro Ten-no

    Version of Record online: 18 AUG 2016 | DOI: 10.1002/jcc.24468

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    Explicitly correlated second-order Green's function (GF2-F12) is presented and applied to polycyclic aromatic hydrocarbons, oligothiophene, and porphyrins. GF2 suffers from slow convergence of orbital expansions, albeit the method is capable of providing quantitatively accurate ionization energies (IE) near the complete basis set limit. This feature is significantly mitigated by introducing F12 terms of explicitly correlated electronic structure theory. It is demonstrated that GF2-F12 presents accurate IE with augmented triple-zeta quality of basis sets.

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    Incorporation of local structure into kriging models for the prediction of atomistic properties in the water decamer

    Stuart J Davie, Nicodemo Di Pasquale and Paul L. A. Popelier

    Version of Record online: 18 AUG 2016 | DOI: 10.1002/jcc.24465

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    Machine learning (kriging) successfully predict properties (energies and multipole moments) of topological atoms in the water decamer. Such clusters are challenging due to their molecular conformational freedom. The construction of the FFLUX force field has so far considered the geometric input to machine learning as linked to the atomic indices. However, here we show that accuracy is increased if we sever this link and instead explicitly account for the structure of the first solvation shell.

  5. Local electric dipole moments: A generalized approach (pages 2260–2265)

    Lynn Groß and Carmen Herrmann

    Version of Record online: 13 AUG 2016 | DOI: 10.1002/jcc.24440

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    A modified version of Bader's and Laidig's approach to origin-independent local dipole moments is derived. It is sufficiently flexible to deal with cases where no bond critical points are available for numerical efficiency reasons, because they cannot be found in nonbound systems, or because a local partitioning scheme is applied which does not provide them. The new scheme works for both covalently and noncovalently bound systems.

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