Journal of Computational Chemistry

Cover image for Journal of Computational Chemistry

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

Impact Factor: 3.601

ISI Journal Citation Reports © Ranking: 2013: 36/148 (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. Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+ bimetallic complex

    Alex Domingo, Celestino Angeli, Coen de Graaf and Vincent Robert

    Article first published online: 5 MAR 2015 | DOI: 10.1002/jcc.23871

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    The electronic reorganization induced by the intervalence charge transfer of a synthetic nonheme binuclear mixed-valence Fe3+/Fe2+ complex determines the energy cost of the electron transfer. The largest electronic reorganization occurs in the pyrimidinic N atoms and the bridge O of the first coordination shell, being weaker in the metal centres. The adaptation of the molecular orbitals to the electron transfer is sufficient to inverse the spectroscopy and generate a metastable electron transfer state.

  2. State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2, and N2

    Sudip Chattopadhyay, Rajat K Chaudhuri and Uttam Sinha Mahapatra

    Article first published online: 5 MAR 2015 | DOI: 10.1002/jcc.23873

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    Improved virtual orbital-complete active space configuration interaction-based state-specific multireference perturbation theory in the frame of Rayleigh–Schrödinger perturbative expansion has been used to investigate the spectroscopic constants and vibrational spectrum of F2, Be2, and N2 through the computation of dissociation energy surfaces.

  3. Comparison of structural, thermodynamic, kinetic and mass transport properties of Mg2+ ion models commonly used in biomolecular simulations

    Maria T. Panteva, George M. Giambaşu and Darrin M. York

    Article first published online: 4 MAR 2015 | DOI: 10.1002/jcc.23881

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    Mg2+ ions are essential for nucleic acid structure and function and this has motivated the development of several Mg2+ models for use in molecular simulations. As a first step in developing improved Mg2+ models for biomolecular simulations, we focus on the ability to which 17 different pairwise potential Mg2+ models, which belong to the most mature force fields for modeling nucleic acid dynamics, can simultaneously reproduce structural, thermodynamic, kinetic and mass transport properties in aqueous solution. These represent a balanced set of solution properties that serve as a useful departure point from which robust models for molecular dynamics simulations of biological processes can be developed by tuning pairwise interaction parameters.

  4. Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study

    Liudmyla K. Sviatenko, Olexandr Isayev, Leonid Gorb, Frances C. Hill, Danuta Leszczynska and Jerzy Leszczynski

    Article first published online: 3 MAR 2015 | DOI: 10.1002/jcc.23878

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    Reduction and oxidation properties of trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), 2,4-dinitroanisole (DNAN), and 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) were studied in gas phase, in water, and adsorbed on a silica surface state. It was found that adsorption and solvation promote redox transformation of nitrocompounds. Nitrocompounds dissolved in water are easier to transform than adsorbed ones. Reactivity in an electron attachment and electron detachment processes increases in the rows: DNT < DNAN ≈ NTO < TNT and TNT < DNT < DNAN < NTO, respectively.

  5. Symmetry classification of electron and phonon states in TiO2-based nanowires and nanotubes

    Robert A. Evarestov and Andrej I. Panin

    Article first published online: 3 MAR 2015 | DOI: 10.1002/jcc.23875

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    General approach to the phonon symmetry analysis for nanowires and nanotubes is outlined. It is illustrated on the example of TiO2 rutile-based nanorods and TiO2 anatase-based nanotubes with the hexagonal and rectangular morphology, respectively. The number and symmetry of Infrared active, Raman active, and silent modes is found, which is important for the vibrational spectra interpretations of the systems in consideration. There are four acoustic modes with zero frequencies for k = 0: three longitudinal acoustic and one twisting.