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. You have free access to this content
    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.

  2. 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.

  3. 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.

  4. Gas-phase ammonia activation by Th, Th+, and Th2+: Reaction mechanisms, bonding analysis, and rate constants calculations

    Wenxia Niu, Hong Zhang, Peng Li and Tao Gao

    Article first published online: 12 SEP 2014 | DOI: 10.1002/qua.24753

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    Reactions of actinide atoms and cations with small molecules in the gas phase are interesting as model for the activation of typical chemical bonds. Thorium is known to activate the N-H bond in ammonia. The reactions of Th, Th+ and Th2+ with NH3 can be modeled using Density Functional Theory revealing details of possible pathways and rate constants for a wide temperature range.

  5. Potential energy surface and bound states of the (X4Σ)KRb-K complex

    D. López-Durán, N. F. Aguirre, G. Delgado-Barrio, P. Villarreal, F. A. Gianturco and M. P. de Lara-Castells

    Article first published online: 10 SEP 2014 | DOI: 10.1002/qua.24759

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    Cold molecules are currently a very active field of research. Especially at temperatures in the order of millionth of K, surprising and counterintuitive effects can arise. Certain types of collisions of atoms with molecules are rarely explored due to the lack of reliable potential that described the interaction among its components. High-level ab initio calculations are used to describe the (Χ4Σ)KRb-K potential energy surface as a first step in the study of the K+KRb scattering processes.

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