Journal of Computational Chemistry
Copyright © 2014 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
- Theoretical investigation of the halogen bonded complexes between carbonyl bases and molecular chlorine
Wiktor Zierkiewicz, Dariusz C. Bieńko, Danuta Michalska and Thérèse Zeegers-Huyskens
Article first published online: 27 FEB 2015 | DOI: 10.1002/jcc.23860
The halogen-bonded complexes between six carbonyl bases and molecular chlorine are investigated theoretically. The study includes the optimized geometries and the interaction energies along with an extended natural bond orbital analysis. The interaction energies calculated at the CCSD(T)/aug-cc-pVTZ level range between −1.61 and −3.50 kcal mol−1. These energies are related to the ionization potential and the proton affinity of the carbonyl bases.
- Fep1d: A script for the analysis of reaction coordinates
Polina V. Banushkina and Sergei V. Krivov
Article first published online: 25 FEB 2015 | DOI: 10.1002/jcc.23868
Multidimensional dynamical processes can be analyzed by projecting them onto one or few coordinates (collective variables). The dynamics is often described then as diffusion on a free energy landscape associated with the coordinates. Fep1d is a script which can be used to answer questions appearing during such an analysis. In particular, the determination of the associated free energy profile and the diffusion coefficient and establishing whether the used coordinate is optimal.
- Toward the complete range separation of non-hybrid exchange–correlation functional
Bun Chan, Jong-Won Song, Yukio Kawashima and Kimihiko Hirao
Article first published online: 25 FEB 2015 | DOI: 10.1002/jcc.23867
Range separation for the exchanged functional has contributed significantly to the advancement of DFT. A simple “Range-separated eXchange–Correlation” (RXC) scheme is used to divide a total exchange–correlation functional. For properties that are short-range in nature, the performance of the RXC-DFT protocol resembles that of the short-range component, and vice versa. The general RXC scheme can be easily implemented in computational chemistry software packages.
- An ab initio study of nuclear volume effects for isotope fractionations using two-component relativistic methods
Keisuke Nemoto, Minori Abe, Junji Seino and Masahiko Hada
Article first published online: 25 FEB 2015 | DOI: 10.1002/jcc.23858
Nuclear volume term is a main term in the chemical equilibrium constants of isotope fractionations with heavy-element isotopes. The nuclear volume term can be calculated by the four-component Dirac-Hartree-Fock method. In this work, various types of two-component quasi-relativistic methods are performed in an attempt to find alternatives to the time-consuming four-component method. One of the infinite-order Douglass-Kroll-Hess methods is found to be accurate, but 30 times faster than the four-component method.
- Estimating π binding energy of N-Heterocyclic carbenes: The role of polarization (pages 564–572)
Elixabete Rezabal and Gilles Frison
Article first published online: 24 FEB 2015 | DOI: 10.1002/jcc.23852
The π donor and acceptor properties of a wide set of N-heterocyclic carbenes are analysed using energy decomposition analysis tools. Different contributions to the π interactions, including intrafragment π polarization, could be identified and isolated, making it possible to correlate π donor and acceptor properties of NHCs to some of their electronic parameters.