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Pure Appl. Chem., 2005, Vol. 77, No. 8, pp. 1345-1348

http://dx.doi.org/10.1351/pac200577081345

Computer modeling in materials chemistry

C. R. A. Catlow

The Royal Institution of Great Britain, London W1S 4BS, UK

Abstract: This short article concerns the application of computer modeling techniques to the growing field of materials chemistry, where modeling techniques are widely used in an increasingly predictive manner. The article focuses on modeling at the atomic and molecular level.