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
- Persistent homology for the quantitative prediction of fullerene stability
Kelin Xia, Xin Feng, Yiying Tong and Guo Wei Wei
Article first published online: 19 DEC 2014 | DOI: 10.1002/jcc.23816
Geometric models often involve too much structural detail to be computationally efficient while topological models typically bear too little structural information to be quantitatively accurate. Persistent homology, a new branch of topology, bridges the gap between geometry and topology and offers a new strategy for handling big data. This work introduces persistent homology for qualitative analysis of fullerene topological fingerprints and quantitative prediction of fullerene stability.
- An incremental isoconversional method for kinetic analysis based on the orthogonal distance regression
Tibor Dubaj, Zuzana Cibulková and Peter Šimon
Article first published online: 18 DEC 2014 | DOI: 10.1002/jcc.23813
The parameters obtained from a kinetic analysis of thermoanalytical data often exhibit a conversion-dependent behavior. Modern isoconversional methods designed to deal with this problem are increasingly precise when applied to simulated data. Conversely, they do not take the errors of the measured data into account. The proposed incremental isoconversional method follows the error structure of the thermoanalytical measurements and the data are processed using the orthogonal distance regression without transformations.
- Search for the global minimum structures of AlB3H2n (n = 0 − 6) clusters
İskender Muz, Osman Canko, Murat Atiş and Erdem Kamil Yıldırım
Article first published online: 16 DEC 2014 | DOI: 10.1002/jcc.23812
The global minimum structures of AlB3H2n (n = 0–6) clusters are investigated and the chemical bonding patterns of the most stable isomers are analyzed by the adaptive natural density partitioning method.
- New insights into the meaning and usefulness of principal component analysis of concatenated trajectories
Gustavo Pierdominici-Sottile and Juliana Palma
Article first published online: 16 DEC 2014 | DOI: 10.1002/jcc.23811
Combined principal component analysis (combined-PCA) is a technique usually employed to analyze structural and dynamical differences between alternative conformations of a given protein. However, analytical formulas showing what is to be expected and what is not to be expected from a combined-PCA have never been provided. Here, we present and discuss such formulas. We believe that they will be useful to enlighten the discussions of the results of combined-PCA.
- STOCK: Structure mapper and online coarse-graining kit for molecular simulations
Staš Bevc, Christoph Junghans and Matej Praprotnik
Article first published online: 15 DEC 2014 | DOI: 10.1002/jcc.23806
STOCK is a web-based toolkit for setting up coarse-grained molecular simulations. One can define a molecular mapping from high to low resolution with the aid of a molecular visualizer. Additionally, one may generate effective potentials for coarse-grained simulations preserving structural properties of the underlying higher resolution model. The tool is available at http://stock.cmm.ki.si