Journal of Computational Chemistry

Cover image for Vol. 37 Issue 23

September 5, 2016

Volume 37, Issue 23

Pages i–iii, 2119–2164

  1. Cover Image

    1. Top of page
    2. Cover Image
    3. Issue Information
    4. Full Papers
    5. Erratum
    1. Cover Image, Volume 37, Issue 23 (page i)

      Version of Record online: 25 JUL 2016 | DOI: 10.1002/jcc.24458

      Thumbnail image of graphical abstract

      On page 2140 (DOI: 10.1002/jcc.24438) Y. Kanematsu, Y. Takano, and M. Tachikawa discuss the H/D isotope effect on a hydrogen bond between Yz and His190 of Photosystem II (PSII) using multicomponent quantum mechanics. The hydrogen bond showed a decrease in the donor-acceptor distance upon deuteration, i.e. the inverse Ubbelohde effect, along with a strong dependence on the anisotropy of the potential energy profile. Such isotopic behaviors reasonably agreed with those of FHF, which is one of the strongest hydrogen bonding systems. According to the agreement, PSII was confirmed as a biomolecular system containing the short strong hydrogen bond.

    2. Cover Image, Volume 37, Issue 23 (page ii)

      Version of Record online: 25 JUL 2016 | DOI: 10.1002/jcc.24459

      Thumbnail image of graphical abstract

      The Source Function is a topological tool based on Bader's Theory to describe the atomic contribution to the charge density. On page 2133 (DOI: 10.1002/jcc.24433) Christian Tantardini, Davide Ceresoli, and Enrico Benassi describe the SF calculation on Plane Wave Self Consistent Field (PWscf) charge densities for the first time. The algorithm has been implemented into the open CRITIC2 code. Different test systems were used to evaluate the robustness of the algorithm. This work allows one to perform complete Bader's Analyses on crystals, surfaces, and molecules using PWscf.

    3. Cover Image, Volume 37, Issue 23 (page iii)

      Version of Record online: 25 JUL 2016 | DOI: 10.1002/jcc.24460

      Thumbnail image of graphical abstract

      On page 2125 (DOI: 10.1002/jcc.24431), Oleksandr Loboda, Claude Millot, and co-workers use ab initio calculations to determine the dipolar, dipole-quadrupole, and quadrupolar static polarizability tensors of the water molecule as a function of OH bond lengths and HOH angle. The polarizability component surfaces are fitted by Taylor series expansion truncated at global order equal to 4. These functional forms could be useful for the accurate modeling of polarizability effects in quantum mechanical applications or in molecular dynamics simulations of water.

  2. Issue Information

    1. Top of page
    2. Cover Image
    3. Issue Information
    4. Full Papers
    5. Erratum
    1. Issue Information (pages 2119–2123)

      Version of Record online: 25 JUL 2016 | DOI: 10.1002/jcc.24165

  3. Full Papers

    1. Top of page
    2. Cover Image
    3. Issue Information
    4. Full Papers
    5. Erratum
    1. Dipole and quadrupole polarizabilities of the water molecule as a function of geometry (pages 2125–2132)

      Oleksandr Loboda, Francesca Ingrosso, Manuel F. Ruiz-López, Heribert Reis and Claude Millot

      Version of Record online: 29 JUN 2016 | DOI: 10.1002/jcc.24431

      Thumbnail image of graphical abstract

      Ab initio calculations at CCSD(T) level with an aug-cc-pVTZ basis set are used to determine the dipolar, dipole–quadrupole and quadrupolar static polarizability tensors of the water molecule as a function of OH bond lengths and HOH angle. The polarizability component surfaces are fitted by Taylor series expansion truncated at global order equal to 4. These functional forms could be useful for the accurate modelling of polarizability effects in quantum mechanical applications or in molecular dynamics simulations of water.

    2. Source function and plane waves: Toward complete bader analysis (pages 2133–2139)

      Christian Tantardini, Davide Ceresoli and Enrico Benassi

      Version of Record online: 1 JUL 2016 | DOI: 10.1002/jcc.24433

      Thumbnail image of graphical abstract

      The Source Function (SF) is a topological tool based on Bader's Theory to describe the atomic contribution to the charge density. For the first time the SF calculation has been performed on plane wave Self Consistent Field (PWscf) charge densities. The algorithm has been implemented into open CRITIC2 code. Different test systems are used to evaluate the robustness of the algorithm. This work allows to perform complete Bader's analyses on crystals, surfaces, molecules using PWscf.

    3. Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile (pages 2140–2145)

      Yusuke Kanematsu, Masanori Tachikawa and Yu Takano

      Version of Record online: 27 JUN 2016 | DOI: 10.1002/jcc.24438

      Thumbnail image of graphical abstract

      H/D isotope effects on hydrogen bonds in Photosystem II (PSII) and in FHF were computed using the multicomponent quantum mechanics. Both hydrogen bonds revealed decrements of donor–acceptor distances: inverse Ubbelohde effect, and also the dependence on the symmetry in the potential energy profiles. According to the agreement of the isotope effects, the hydrogen bond in PSII was confirmed as a biomolecular system containing the short strong hydrogen bond.

    4. Charge carrier mobilities in organic semiconductor crystals based on the spectral overlap (pages 2146–2156)

      Vera Stehr, Reinhold F. Fink, Carsten Deibel and Bernd Engels

      Version of Record online: 2 JUL 2016 | DOI: 10.1002/jcc.24441

      Thumbnail image of graphical abstract

      The charge transport properties of organic semiconducting crystals are calculated via the spectral overlap of the vibrational donor and acceptor spectra, an approach which is so far used for exciton transport only. It contains less approximation than the Marcus theory, as the molecular vibrations are treated quantum mechanically. The approach is tested on different acenes and predicts most of the experimentally available hole mobilities in these materials within a factor of 2.

    5. The application of cholesky decomposition in valence bond calculation (pages 2157–2162)

      Xiping Gong, Zhenhua Chen and Wei Wu

      Version of Record online: 5 JUL 2016 | DOI: 10.1002/jcc.24442

      Thumbnail image of graphical abstract

      The Cholesky decomposition (CD) technique is applied to the valence bond self-consistent field (VBSCF) method. Without loss of accuracy, the speed up of CD-based VBSCF calculation is significant as is indicated by the CPU time ratios of total and electron repulsive integral evaluation between conventional and CD-based calculations.

  4. Erratum

    1. Top of page
    2. Cover Image
    3. Issue Information
    4. Full Papers
    5. Erratum
    1. You have free access to this content
      Erratum: Proton solvation in protic and aprotic solvents [J. Comput. Chem. 2015, 37, 1082–1091] (pages 2163–2164)

      Emanuele Rossini and Ernst-Walter Knapp

      Version of Record online: 5 JUL 2016 | DOI: 10.1002/jcc.24434

      This article corrects:

      Proton solvation in protic and aprotic solvents

      Vol. 37, Issue 12, 1082–1091, Version of Record online: 19 JAN 2016

SEARCH

SEARCH BY CITATION