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
- Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline
Robert Zaleśny, Guangjun Tian, Christof Hättig, Wojciech Bartkowiak and Hans Ågren
Article first published online: 31 MAR 2015 | DOI: 10.1002/jcc.23903
CC2 method and several exchange-correlation functionals are used to predict vibronic two-photon absorption spectra of 4-nitroaniline.
- Robustness in the fitting of molecular mechanics parameters
Kenno Vanommeslaeghe, Mingjun Yang and Alexander D. MacKerell Jr.
Article first published online: 31 MAR 2015 | DOI: 10.1002/jcc.23897
Automated methods for the parametrization of empirical force fields have attracted renewed interest of the community. However, the robustness issues associated with the often ill-conditioned nature of parameter optimization have been vastly underappreciated. This article discusses these issues and proposes a novel restraining scheme that mitigates ill-conditioned behavior in concerted Linear Least Squares fitting of bonded parameters in a continuous fashion and without affecting the quality of the results.
- You have full text access to this OnlineOpen articleNew ways to boost molecular dynamics simulations
Elmar Krieger and Gert Vriend
Article first published online: 30 MAR 2015 | DOI: 10.1002/jcc.23899
Molecular simulations with empirical force fields were originally a task for experts with huge computer clusters, but have nowadays become easily accessible for all interested scientists on their personal computers. The long simulation time scales needed to draw useful conclusions can be reached with faster hardware or faster software. This article concentrates on the latter and describes algorithms to speed up simulations, implemented in the molecular modeling program YASARA.
- From small fullerenes to the graphene limit: A harmonic force-field method for fullerenes and a comparison to density functional calculations for Goldberg–Coxeter fullerenes up to C980
Lukas N. Wirz, Ralf Tonner, Andreas Hermann, Rebecca Sure and Peter Schwerdtfeger
Article first published online: 26 MAR 2015 | DOI: 10.1002/jcc.23894
A general force field is introduced which works for all fullerene isomers. It leads to structures and zero-point vibrational energy contributions in very good agreement to more expensive quantum theoretical calculations. The graphene limit is well represented by the growth of Goldberg-Coxeter transforms of C20.
- Theoretical comparative studies on transport properties of pentacene, pentathienoacene, and 6,13-dichloropentacene
Xu Zhang, Xiaodi Yang, Hua Geng, Guangjun Nan, Xingwen Sun, Jinyang Xi and Xin Xu
Article first published online: 24 MAR 2015 | DOI: 10.1002/jcc.23870
The hole and electron transport properties are theoretically studied for pentacene, pentathienoacene and 6,13-dichloropentacene. A detailed comparative calculation is carried out to gain insights in the theoretical design of organic transport materials.