Journal of Computational Chemistry
Copyright © 2015 Wiley Periodicals, Inc., A Wiley Company
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
Recently Published Articles
- Efficient parametrization of complex molecule–surface force fields
David Z. Gao, Filippo Federici Canova, Matthew B. Watkins and Alexander L. Shluger
Article first published online: 16 APR 2015 | DOI: 10.1002/jcc.23904
Classical force fields are essential for studying the mobility and self-assembly of molecules on surfaces. This article presents an efficient scheme for parameterizing complex molecule-surface force fields directly from ab initio data. The embedded slab quantum mechanics / molecular mechanics model combined with genetic algorithm methods greatly reduces the computational expense of producing such force fields. This method is efficient enough to be applied routinely to each new molecule-surface combination of interest.
- Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulations
Shu-Ching Ou, Di Cui, Matthew Wezowicz, Michela Taufer and Sandeep Patel
Article first published online: 13 APR 2015 | DOI: 10.1002/jcc.23906
GPU-enabled all-atom molecular dynamics simulations were performed to study the assembly of two (10,10) single-walled carbon nanotubes in 3 m NaI aqueous salt solution at different temperatures. The solvent components (water, anions, cations) show distinct responses to the change of temperature, which lead to different contribution to the strength of nanotube assembly.
- Theoretical and experimental investigation of crown/ammonium complexes in solution
Andreas J. Achazi, Larissa K. S. von Krbek, Christoph A. Schalley and Beate Paulus
Article first published online: 13 APR 2015 | DOI: 10.1002/jcc.23914
Gibbs energies of association of monovalent crown/ammonium complexes in solution are calculated with DFT-D3(BJ) and the continuum solvation model COSMO-RS. For comparison, experimental data are obtained by isothermal titration calorimetry. Calculated and measured Gibbs energies of association in solution agree well.
- Using bonding to guide transition state optimization
Adam B. Birkholz and H. Bernhard Schlegel
Article first published online: 2 APR 2015 | DOI: 10.1002/jcc.23910
Bonding information from the reactants and products is used to obtain a better initial guess of the transition state and to improve the efficiency of the transition state optimization.
- Revisiting the extrapolation of correlation energies to complete basis set limit
Masaki Okoshi, Teruo Atsumi and Hiromi Nakai
Article first published online: 1 APR 2015 | DOI: 10.1002/jcc.23896
The extrapolation scheme of correlation energy is revisited in order to evaluate the complete basis set (CBS) limit from double-zeta and triple-zeta levels of calculations. The newly proposed scheme with the scaling factor, which is determined in an empirical manner, successfully reproduces both the CBS limit energy and the shape of the extrapolation curve, observed at the higher levels of basis sets, without additional computational effort.