Journal of Computational Chemistry

Cover image for Vol. 36 Issue 1

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. Theoretical analysis of excited states and energy transfer mechanism in conjugated dendrimers

    Jing Huang, Likai Du, Deping Hu and Zhenggang Lan

    Article first published online: 21 NOV 2014 | DOI: 10.1002/jcc.23778

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    The systematical calculations with different levels of electronic-structure methods are conducted to understand the optoelectronic properties of conjugated dendrimers. The electronic characters of excited states, namely the contributions of intraunit local excitations and interunit charge-transfer excitations within all interacting conjugated branches, are analyzed by the one-electron transition density matrix. This work provides theoretical insights of photoinduced energy transfer in solar energy conversions for novel tree-like photovoltaic materials.

  2. An automated method to find transition states using chemical dynamics simulations

    Emilio Martínez-Núñez

    Article first published online: 21 NOV 2014 | DOI: 10.1002/jcc.23790

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    An automated method to optimize the transition states of a molecular system is proposed. Based on running high-energy chemical dynamics simulations, it sampled different areas of the potential energy surface. Then, an algorithm was used to select suitable candidate structures to be optimized as transition states. As dynamics simulations were involved in the procedure, additional information about the system was obtained, as the possibility of deviations from statistical behavior.

  3. Paramfit: Automated optimization of force field parameters for molecular dynamics simulations

    Robin M. Betz and Ross C. Walker

    Article first published online: 21 NOV 2014 | DOI: 10.1002/jcc.23775

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    Classical molecular dynamics parameters are obtained by fitting so that the energy of a set of structures calculated with the parameters matches a set of input energies calculated at a quantum level of theory. Our program, Paramfit, automates this fitting process using a novel hybrid of genetic and simplex algorithms to fit multiple parameters simultaneously to any set of input molecule conformations that can include different molecules, enabling rapid, accurate force field development.

  4. Semiempirical and DFT computations of the influence of Tb(III) dopant on unit cell dimensions of cerium(III) fluoride

    Andrii Shyichuk, Marcin Runowski, Stefan Lis, Jakub Kaczkowski and Andrzej Jezierski

    Article first published online: 18 NOV 2014 | DOI: 10.1002/jcc.23789

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    The AM1, RM1, PM3, PM6, and PM7 semiempirical computational methods with Sparkle model for Ln(III) and GGA/PBE ab initio DFT method were used to model the influence of the amount of dopant on crystal cell dimensions of CeF3 doped with Tb3+ ions, a known luminescent material. The cell dimensions of the material calculated using Sparkle/PM3 and the DFT methods were in the best agreement (about 1% error) with our experimental data on CeF3:Tb3+ obtained via co-precipitation or hydrothermal methods.

  5. Could the “Janus-like” properties of the halobenzene CX bond (X[DOUBLE BOND]Cl, Br) be leveraged to enhance molecular recognition?

    Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, Richard G. Maroun and Nohad Gresh

    Article first published online: 18 NOV 2014 | DOI: 10.1002/jcc.23786

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    The CX bond in halobenzenes (X[DOUBLE BOND]Cl, Br) exhibits a dual character, electron-deficient along the CX direction, and electron-rich on its flanks. Both features were amplified upon resorting to electron-withdrawing and -donating substituents respectively. This was done by quantum chemistry computations in the recognition sites of three protein targets. A simple yet rigorous computational strategy is suggested to prescreen novel substituted halobenzenes in the context of drug design.