Volume 101, 2005
From the journal:

Annual Reports Section "A" (Inorganic Chemistry)

25  Computer modelling of inorganic materials

Richard Catlow,ab   Robert Bell,ab   Furio Cora,ab   Samuel A. French,b   Ben Slaterb  and  Alexey Sokolb  

a Department of Chemistry, University College London, 20 Gordon Street, London, UK

b Davy Faraday Laboratory, Royal Institution, 21 Albermarle Street, London, UK

Abstract

Computer simulation has, over the last thirty years, developed into a new branch of science which links fundamental theory with experiment on complex systems. Simulation techniques are now used in all areas of physical, biological and engineering sciences. But in no field has the impact been greater than in Chemistry. Computational techniques can routinely calculate, with high accuracy, the structures and properties of complex molecules; polymer (especially biomolecular) modelling is a well established if challenging field; modelling is an indispensable tool in contemporary studies of liquids; and in solid state chemistry, as this review will show, simulation techniques are increasingly integrated with experimental synthetic and characterization studies.

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Article information

DOI
https://doi.org/10.1039/B408372P
Article type
Review Article
First published
09 Nov 2005

Annu. Rep. Prog. Chem., Sect. A: Inorg. Chem., 2005,101, 513-547

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25  Computer modelling of inorganic materials

R. Catlow, R. Bell, F. Cora, S. A. French, B. Slater and A. Sokol, Annu. Rep. Prog. Chem., Sect. A: Inorg. Chem., 2005, 101, 513 DOI: 10.1039/B408372P

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