International Journal of Quantum Chemistry

Cover image for Vol. 114 Issue 21

Online ISSN: 1097-461X

Associated Title(s): Journal of Computational Chemistry

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Recently Published Articles

  1. Discrete charge patterns in a Holstein-SSH DNA lattice

    A. K. Dang, C. B. Tabi, H. P. F. Ekobena and T. C. Kofané

    Article first published online: 18 SEP 2014 | DOI: 10.1002/qua.24790

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    Charges in DNA are transported via polarons and, through the interbase π-orbitals, known as the natural pathway for electronic conduction. The close relationship between charge migration and lattice distortion in DNA can be analyzed through the activation of modulational instability in an attempt to understand the general features of charge patterns as DNA undergoes complex transversal and internal dynamics

  2. Theoretical mechanism for selective catalysis of ruthenium complex catalyzed hydroboration of terminal alkynes to Z-vinylboronates

    Chuanzhi Sun, Mingshu Liu, Haitao Sun, Fang Hang, Nan Sun and Dezhan Chen

    Article first published online: 18 SEP 2014 | DOI: 10.1002/qua.24791

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    The detailed mechanism of the hydroboration of terminal alkynes catalyzed by ruthenium complexes is studied using density functional theory calculations. Ruthenium complexes are effective catalysts for this reaction only on terminal alkynes but not on terminal alkenes nor internal alkynes. The reason for this selectivity can be explained in terms of electronic structure of the catalyst-hydrocarbon complexes.

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    Local response dispersion method: A Density-dependent dispersion correction for density functional theory

    Yasuhiro Ikabata and Hiromi Nakai

    Article first published online: 12 SEP 2014 | DOI: 10.1002/qua.24786

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    In the local response dispersion (LRD) method, the dispersion correction energy is obtained as a sum of two-center (atom–atom) and multicenter (atom-atomic pair and atomic pair–atomic pair) contributions, which are computed using the electron density. Benchmark studies indicate that the LC-BOP functional combined with LRD is a useful tool to treat intermolecular interactions. In addition, LRD improves the accuracy of intramolecular interactions and conformation energies.

  4. REIN: Replica-exchange INterface for simulating protein dynamics and function

    Naoyuki Miyashita, Suyong Re and Yuji Sugita

    Article first published online: 12 SEP 2014 | DOI: 10.1002/qua.24785

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    Replica-exchange molecular dynamics (REMD) method is an enhanced configuration-sampling algorithm of wide used in computational biophysics and biochemistry. REIN (Replica-Exchange INterface) is an interface software for REMD simulations that utilizes to the results of simulations from existing MD software without any modifications. REIN is available as free software under GPL v3.

  5. The interplay between charge transfer, rehybridization, and atomic charges in the internal geometry of subunits in noncovalent interactions

    Steve Scheiner

    Article first published online: 12 SEP 2014 | DOI: 10.1002/qua.24789

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    Charge transfer into σ* antibonding orbital tends to elongate bond. Increasing p character x in spx hybrid stretches bond. These factors may work in concert or oppose one another. They operate in pnicogen as well as hydrogen bonds.