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Solids: Computer Modeling

  1. Richard Catlow

Published Online: 15 MAR 2006

DOI: 10.1002/0470862106.ia224

Encyclopedia of Inorganic Chemistry

Encyclopedia of Inorganic Chemistry

How to Cite

Catlow, R. 2006. Solids: Computer Modeling. Encyclopedia of Inorganic Chemistry. .

Author Information

  1. Royal Institution of Great Britain, London, UK

Publication History

  1. Published Online: 15 MAR 2006


We review the role of computer modeling techniques in solid state chemistry. The basic aims and objectives of the field are summarised. We then describe basic aspects of the methodologies both of techniques based on interatomic potentials and electronic structure methods. We consider the range of applicability of each technique. Later sections of the chapter describe recent topical examples including modeling and prediction of crystal structures, simulation of nano-cluster structures and energies and modeling of reaction mechanisms in heterogeneously catalysed reactions.