Department of Chemistry,   Center for Molecular and Materials Simulations

  CHEM 3430, Introduction to Modern Computational Chemistry

This course will introduce students to the important techniques in computational chemistry including electronic structure theory and Monte Carlo and molecular dynamics simulations. Systems to be considered willrange from isolated gas-phase molecules to solids and surfaces, to biomolecules in aqueous environments.  Students will acquire "hands-on" experience with state-of-the-art software packages including Gaussian98, MOLPRO, Jaguar, Materials Studio, and Tinker.

  CHEM 3450, Molecular Modeling and Graphics

This course will introduce the student to computational methods to determine molecular structures and stabilities, Monte Carlo and molecular dynamics simulation methods, and the use of graphics for displaying structures, charge densities, and other properties. Use will be made of both microcomputers and the Cray C-90 at the Pittsburgh Supercomputing Center.