Computational Chemistry

Catalog description

Introduction to numerical and nonnumerical computer uses in physical science. CHEM 408 CHEM 408 Computational Chemistry (3) CHEM 408 introduces some of the many ways in which computers are used in modern chemical research. The main emphasis is on "molecular modeling" including such topics as electronic structure calculation, molecular mechanics, molecular dynamics and Monte Carlo simulation methods. In lesser detail, chemical informatics will also be considered, time permitting. Discussion of the theoretical underpinnings of these various methods and their range of applicability will be combined with exercises illustrating the use of several current chemical software packages and with assignments based on critical reading of illustrative literature papers.