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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  1. 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

    Thumbnail image of graphical abstract

    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.

  2. 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.

  3. 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).

  4. A multipolar approach to the interatomic covalent interaction energy

    Evelio Francisco, Daniel Menéndez Crespo, Aurora Costales and Ángel Martín Pendás

    Version of Record online: 16 FEB 2017 | DOI: 10.1002/jcc.24758

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    Interatomic or interfragment covalent energies in real space, as measured by the interacting quantum atoms exchange-correlation energies ( inline image) are shown to be well-approximated by a multipolar approximation if terms up to the charge–quadrupole interaction are retained (cdq). The cdq approximation improves considerably the performance of the zeroth-order approximation, in which Vxc is equal to the bond order (delocalization index, δAB) over the interatomic distance.

  5. Gating energetics of a voltage-dependent K+ channel pore domain

    Greg Starek, J. Alfredo Freites, Simon Bernèche and Douglas J. Tobias

    Version of Record online: 16 FEB 2017 | DOI: 10.1002/jcc.24742

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    Free energy calculations suggest multiple energetically favorable conformations of the pore domain of KvAP, a voltage gated potassium ion channel. The energetic landscape is influenced by the hydration of the ion conducting pore. The solvation effects revealed here could bridge seemingly contradictory theoretical and experimental results concerning the mechanism and energetics of gating in voltage-gated potassium ion channels.

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