Applied Topological Analysis of Crystal Structures with the Program Package ToposPro

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• 作者：Vladislav A. Blatov ; Alexander P. Shevchenko ; Davide M. Proserpio
• 刊名：Crystal Growth & Design
• 出版年：2014
• 出版时间：July 2, 2014
• 年：2014
• 卷：14
• 期：7
• 页码：3576-3586
• 全文大小：979K
• ISSN：1528-7505

文摘

Basic concepts of computer topological analysis of crystal structures realized in the current version of the program package ToposPro are considered. Applications of the ToposPro methods to various classes of chemical compounds鈥攃oordination polymers, molecular crystals, supramolecular ensembles, inorganic ionic compounds, intermetallics, fast-ion conductors, microporous materials鈥攁re illustrated by many examples. It is shown that chemically and crystallographically different structures can be automatically treated in a similar way with the ToposPro approaches.