Journal of Computational Chemistry

Cover image for Vol. 39 Issue 12

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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Recently Published Articles

  1. Dispersion interactions between neighboring Bi atoms in (BiH3)2 and Te(BiR2)2

    Rebekka Haack, Stephan Schulz and Georg Jansen

    Version of Record online: 13 MAR 2018 | DOI: 10.1002/jcc.25209

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    Triggered by experimental observations of a short Bi⋯Bi distance and a very small Bi[BOND]Te[BOND]Bi bond angle in Te(BiEt2)2 the interplay of dispersion attraction and steric repulsion between neighboring bismuth atoms is investigated through quantum chemical calculations of the (BiH3)2 model system and of Te(BiR2)2 molecules (R = H, Me, Et). Syn–syn and syn–anti conformers of Te(BiR2)2 are found to be energetically close and to interconvert easily.

  2. Can we predict the structure and stability of molecular crystals under increased pressure? First-principles study of glycine phase transitions

    Łukasz Szeleszczuk, Dariusz Maciej Pisklak and Monika Zielińska-Pisklak

    Version of Record online: 12 MAR 2018 | DOI: 10.1002/jcc.25198

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    The aim was to determine whether the periodic DFT calculations can be used for accurate prediction of the influence of the increased pressure on crystal structure and stability of molecular solids. Series of geometry optimization and thermodynamic parameters calculations were performed for γ- and δ-glycine polymorphs structures at different pressures using CASTEP program. Various exchange–correlation functionals (GGA): PBE, PW91, RPBE, WC, PBESOL; (LDA): CAPZ, were tested. The linear response density functional perturbation theory (DFPT) was used to obtain the phonon dispersion curves and phonon density of states from which thermodynamic parameters, such as free energy, enthalpy, and entropy, were evaluated.

  3. Real-space grid representation of momentum and kinetic energy operators for electronic structure calculations

    Domenico Ninno, Giovanni Cantele and Fabio Trani

    Version of Record online: 8 MAR 2018 | DOI: 10.1002/jcc.25208

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    An original derivation of the real space grid representation of momentum and kinetic energy operators allows to derive a closed, all-order, analytic formula for the central finite differences. We show that the convergence from below of the eigenvalues toward the continuum limit with respect to both the grid spacing and the derivative approximation order M is an intrinsic feature of the method. The figure reports the bulk silicon total energy with respect to the grid spacing for several values of M.

  4. Theoretical study of nitrogen-doped graphene nanoflakes: Stability and spectroscopy depending on dopant types and flake sizes

    Chih-Kai Lin

    Version of Record online: 5 MAR 2018 | DOI: 10.1002/jcc.25206

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    The dopant positions and bonding types of nitrogen-doped graphene nanoflakes have been investigated by DFT calculations, and it turned out that graphitic-type dopant on zigzag edge (position B) is preferable. The UV–vis spectra of these model species showed dependence on dopant sites and types as well as flake sizes.

  5. Azobenzene-bridged diradical janus nucleobases with photo-converted magnetic properties between antiferromagnetic and ferromagnetic couplings

    Peiwen Zhao and Yuxiang Bu

    Version of Record online: 5 MAR 2018 | DOI: 10.1002/jcc.25207

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    A series of azobenzene-bridged double radicalized nucleobases, a novel kind of diradical Janus-type nucleobases, were computationally designed. Exploration of their spin coupling characteristics proves that such diradical Janus-bases not only normally match with their complementary bases, but also exhibit well-defined diradical character with photo-convertible intramolecular magnetic couplings (antiferromagnetic vs. ferromagnetic).