Pure Appl. Chem., 2005, Vol. 77, No. 8, pp. 1345-1348
http://dx.doi.org/10.1351/pac200577081345
Computer modeling in materials chemistry
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.