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• W1933505857 abstract "Abstract 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." @default.
• W1933505857 created "2016-06-24" @default.
• W1933505857 creator A5047429948 @default.
• W1933505857 date "2005-09-07" @default.
• W1933505857 modified "2023-09-24" @default.
• W1933505857 title "Solids: Computer Modeling" @default.
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• W1933505857 doi "https://doi.org/10.1002/9781119951438.eibc0209" @default.
• W1933505857 hasPublicationYear "2005" @default.
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