Journal of Computational Chemistry

Cover image for Vol. 38 Issue 10

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

Impact Factor: 3.648

ISI Journal Citation Reports © Ranking: 2015: 41/163 (Chemistry Multidisciplinary)

Online ISSN: 1096-987X

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

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Recently Published Articles

  1. Calculations of solid-state 43Ca NMR parameters: A comparison of periodic and cluster approaches and an evaluation of DFT functionals

    Sean T. Holmes, Shi Bai, Robbie J. Iuliucci, Karl T. Mueller and Cecil Dybowski

    Version of Record online: 24 FEB 2017 | DOI: 10.1002/jcc.24763

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    Calculations of 43Ca magnetic-shielding and quadrupolar-coupling tensors for 10 solids, including inorganic materials and calcium carboxylates, are provided. This study compares the use of calculations using clusters to model a local portion of the lattice with calculations using periodic-boundary conditions. The variation in computed NMR parameters is assessed for Hartree–Fock theory and 17 density functionals based on agreement with experimental values.

  2. Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3

    Saswata Dasgupta and John M. Herbert

    Version of Record online: 24 FEB 2017 | DOI: 10.1002/jcc.24761

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    New quadrature grids have been developed for density functional theory. These grids are designed to provide accurate yet cost-effective evaluation of the current generation of exchange-correlation functionals, which are more demanding in terms of numerical quadrature as compared to the density functionals in widespread use in the 1990s. The relatively sparse “pruned” grids introduced here afford significant speedups with respect to “parent” grids that were selected for accuracy.

  3. Prediction on dielectric strength and boiling point of gaseous molecules for replacement of SF6 (pages 721–729)

    Xiaojuan Yu, Hua Hou and Baoshan Wang

    Version of Record online: 22 FEB 2017 | DOI: 10.1002/jcc.24741

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    New structure-activity relationship models have been established for predicting dielectric strengths and boiling points of gaseous molecules using the ab initio calculated descriptors, which are combinations of the density-dependent statistical properties of the electrostatic potential surface with molecular polarizability, electronegativity, and hardness. The novel theoretical model is capable of screening and designing new environment-friendly dielectrics as alternatives to sulfur hexafluoride.

  4. Conformational Space of a Polyphilic Molecule with a Fluorophilic Side Chain Integrated in a DPPC Bilayer (pages 576–583)

    Guido F. von Rudorff, Tobias Watermann, Xiang-Yang Guo and Daniel Sebastiani

    Version of Record online: 16 FEB 2017 | DOI: 10.1002/jcc.24711

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    The conformational space of a tansmembrane molecule in a DPPC membrane by means of large scale molecular dynamics simulations has been investigated. This molecule consists of different parts with fundamentally different interactions with their environment. The core consists of aromatic rings; the two outer groups in contact with the surrounding water are hydrophilic glycerol groups, while at the center one alkane as well as one perfluoroalkane chain are attached.

  5. How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?

    Renato Pereira Orenha, Régis Tadeu Santiago, Roberto Luiz Andrade Haiduke and Sérgio Emanuel Galembeck

    Version of Record online: 16 FEB 2017 | DOI: 10.1002/jcc.24762

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    Nitric oxide shows a relevant role in many biological processes and ruthenium amine complexes can be used to control its availability. Thus, the influence of two different treatments for relativistic effects (ECP or DKH2) is analyzed with respect to geometric parameters and energies of typical chemical reactions involving this class of complexes. Additionally, several electronic structure methods are evaluated comparatively to the reactions energies from CCSD(T).