SIMULATING AND PREDICTING CRYSTAL-STRUCTURES

Authors
CATLOW CRA THOMAS JM FREEMAN CM WRIGHT PA BELL RG
Citation
Cra. Catlow et al., SIMULATING AND PREDICTING CRYSTAL-STRUCTURES, Proceedings - Royal Society. Mathematical and physical sciences, 442(1914), 1993, pp. 85
Citations number
62
Categorie Soggetti
Multidisciplinary Sciences",Physics
Journal title
Proceedings - Royal Society. Mathematical and physical sciences → ACNP
ISSN journal
09628444
Volume
442
Issue
1914
Year of publication
1993
Database
ISI
SICI code
0962-8444(1993)442:1914<85:SAPC>2.0.ZU;2-A
Abstract
We summarize the computational techniques used in modelling crystal st ructures. Special attention is paid to energy minimization methodologi es and more sophisticated simulated annealing techniques. We describe recent applications to the refinement of the structures of novel micro porous catalysts and to the generation of the structures of the polymo rphs of TiO2.