Journal of Computational Chemistry

Cover image for Vol. 36 Issue 2

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

Associated Title(s): International Journal of Quantum Chemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science

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Recently Published Articles

  1. 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

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    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.

  2. 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

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    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.

  3. 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

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    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.

  4. 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

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    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.

  5. 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

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    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

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