SIMULATING AND PREDICTING CRYSTAL-STRUCTURES

被引：28

作者：

CATLOW, CRA ^{[1
]}

THOMAS, JM ^{[1
]}

FREEMAN, CM ^{[1
]}

WRIGHT, PA ^{[1
]}

BELL, RG ^{[1
]}

机构：

[1] BIOSYM TECHNOL INC, SAN DIEGO, CA 92121 USA

来源：

PROCEEDINGS OF THE ROYAL SOCIETY-MATHEMATICAL AND PHYSICAL SCIENCES | 1993年 / 442卷 / 1914期

关键词：

D O I：

10.1098/rspa.1993.0092

中图分类号：

学科分类号：

摘要：

We summarize the computational techniques used in modelling crystal structures. Special attention is paid to energy minimization methodologies and more sophisticated simulated annealing techniques. We describe recent applications to the refinement of the structures of novel microporous catalysts and to the generation of the structures of the polymorphs of TiO2.

引用

页码：85 / +

共 62 条

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