Journal of Computational Chemistry
© Wiley Periodicals, Inc.
Edited By: Charles L. Brooks III, Masahiro Ehara, Gernot Frenking, and Peter R. Schreiner
Impact Factor: 3.589
ISI Journal Citation Reports © Ranking: 2014: 36/157 (Chemistry Multidisciplinary)
Online ISSN: 1096-987X
Recently Published Articles
- A topological assessment of the electronic structure of mesoionic compounds
Italo Curvelo Anjos and Gerd Bruno Rocha
Article first published online: 31 JUL 2015 | DOI: 10.1002/jcc.24027
Mesoionic compounds have been described as heterocyclic molecules with delocalized π-bonds and strong charge separation. Classical representations of these compounds place the positive and negative charges at well-defined regions. Topological calculations, however, show that neither the charge nor the π-delocalization are restricted to these specific regions. They both depend on the nature of the ring atoms and the substituent groups attached to them.
- An enhanced monte–carlo outlier detection method
Liangxiao Zhang, Peiwu Li, Jin Mao, Fei Ma, Xiaoxia Ding and Qi Zhang
Article first published online: 31 JUL 2015 | DOI: 10.1002/jcc.24026
Based on Monte–Carlo outlier detection, an enhanced Monte–Carlo outlier detection method by establishing cross-prediction models using determinate normal samples and analyzing the distribution of prediction errors individually for dubious samples.
- Electron density analysis of large (molecular and periodic) systems: A parallel implementation
Silvia Casassa, Alessandro Erba, Jacopo Baima and Roberto Orlando
Article first published online: 31 JUL 2015 | DOI: 10.1002/jcc.24033
A parallel implementation is presented of a series of algorithms for the analysis of the wave-function of large molecular and periodic systems. The speedup of the calculation as a function of the number of processors used is documented also for Bader's topological analysis of the electron charge density in the case of the crambin crystallized protein.
- Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry
Riccardo Petraglia, Adrien Nicolaï, Matthew D. Wodrich, Michele Ceriotti and Clemence Corminboeuf
Article first published online: 31 JUL 2015 | DOI: 10.1002/jcc.24025
Replica-exchange molecular dynamics (REMD) is combined with density functional tight binding (DFTB) and applied to organic chemical problems. REMD@DFTB permits thorough exploration of the potential energy surface and reveals new insights and chemistry that likely would be missed using static electronic structure computations.
- Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fields
Marie Zgarbová, Andreana M. Rosnik, F. Javier Luque, Carles Curutchet and Petr Jurečka
Article first published online: 30 JUL 2015 | DOI: 10.1002/jcc.24012
Explicit inclusion of polarization in empirical force fields may improve transferability of dihedral angle parameters between molecules and different environments and also additivity of the dihedral terms in larger molecules. However, treatment of the short range polarization interactions between close neighbors, that is, the 1–2 and 1–3 interactions, seems to be crucial in achieving the desired effects.