Simulating and predicting crystal structures

C. R.A. Catlow, J. M. Thomas, C. M. Freeman, P. A. Wright, R. G. Bell

Research output: Contribution to journalArticlepeer-review

28 Citations (Scopus)

Abstract

The paper summarizes the computational techniques used in modelling crystal structures. Special attention is paid to energy minimization methodologies and more sophisticated simulated annealing techniques. Recent applications to the refinement of the structures of novel microporous catalysts and to the generation of the structures of the polymorphs of TiO2 are described. -Authors

Original languageEnglish
Pages (from-to)85-96
Number of pages12
JournalProceedings - Royal Society of London, A
Volume442
Issue number1914
DOIs
Publication statusPublished - 1 Jan 1993

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