Simulating and predicting crystal structures

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

doi:10.1098/rspa.1993.0092

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 journal › Article › peer-review

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 language	English
Pages (from-to)	85-96
Number of pages	12
Journal	Proceedings - Royal Society of London, A
Volume	442
Issue number	1914
DOIs	https://doi.org/10.1098/rspa.1993.0092
Publication status	Published - 1 Jan 1993

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title = "Simulating and predicting crystal structures",

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",

author = "Catlow, {C. R.A.} and Thomas, {J. M.} and Freeman, {C. M.} and Wright, {P. A.} and Bell, {R. G.}",

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AU - Freeman, C. M.

AU - Wright, P. A.

AU - Bell, R. G.

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AB - 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

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Simulating and predicting crystal structures

Abstract

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