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
- An analytical bond-order potential for carbon
X. W. Zhou, D. K. Ward and M. E. Foster
Article first published online: 27 MAY 2015 | DOI: 10.1002/jcc.23949
A new parameterization of Pettifor's bond order potential has been performed for carbon. The method captures the property trends of important carbon phases and passes stringent molecular dynamics simulation tests: not only allowing for the crystalline growth of graphene, graphite, and carbon nanotubes, but also the transformation of graphite to diamond at high pressure.
- Polarizable coarse-grained models for molecular dynamics simulation of liquid cyclohexane (pages 1311–1321)
Oliwia M. Szklarczyk, Eirini Arvaniti and Wilfred F. van Gunsteren
Article first published online: 27 MAY 2015 | DOI: 10.1002/jcc.23929
In this work, a polarizable coarse-grained (CG) force field for molecular dynamics simulations of liquid cyclohexane is reported. The polarizability of the compounds is introduced through the charge-on-spring or Drude's oscillator model. The model parameters were tested for structural, thermodynamic, dielectric, and dynamic properties. A good agreement with the experimental data for a large set of properties was obtained for two different CG models of cyclohexane.
- The origins of the directionality of noncovalent intermolecular interactions#
Changwei Wang, Liangyu Guan, David Danovich, Sason Shaik and Yirong Mo
Article first published online: 25 MAY 2015 | DOI: 10.1002/jcc.23946
The block-localized wavefunction method, which can derive hypothetical structures without the charge transfer effect and conduct intermolecular energy decomposition analysis, is used to probe the origins of the directionality of weak noncovalent bonds. While the overall steric energy exhibits certain angular dependency, in all cases the charge transfer exhibits the strongest directionality, suggesting that the linearity or near linearity of noncovalent bonds is largely governed by the charge-transfer interaction whose magnitude determines the bond covalency.
- Structure and stability of supramolecular crown ether complexes
Kim Julia Hintze, Arne Lützen and Thomas Bredow
Article first published online: 22 MAY 2015 | DOI: 10.1002/jcc.23950
A protocol for the efficient calculation of supramolecular binding affinities of crown ether derivatives with ammonium cations is presented. The performance of various density functionals and the MP2 method is investigated and the influence of dispersion interaction is analyzed. CCSD(T) binding energies extrapolated to the basis set limit served as internal reference.
- Conformational ensembles and sampled energy landscapes: Analysis and comparison (pages 1213–1231)
Frédéric Cazals, Tom Dreyfus, Dorian Mazauric, Christine-Andrea Roth and Charles H. Robert
Article first published online: 21 MAY 2015 | DOI: 10.1002/jcc.23913
The potential energy landscape (PEL) plays a fundamental role in understanding the meta-stable states of a system as well as transitions between them. Novel methods are presented for modeling a sampled PEL and its associated transition graph (including ruggedness), and for comparing two PELs obtained, for example, from two different simulation runs. Software tools implementing these methods are made available and should prove valuable wherever conformational ensembles and energy landscapes are used.