Computational Modeling

Catalog description

This class introduces students to different computational methods and models in computational chemistry and molecular simulations. The topics that will be covered include Hartree-Fock, density functional theory, semi-empirical methods, as well as molecular dynamic simulations. Surveys computational methods for studying issues pertinent to electronic structure of molecules and materials, reaction thermodynamics, reaction mechanisms, spectral properties, and molecular dynamics of molecules of biological importance. The laboratory activities include computational experiments to illustrate the applicability of computational methods to chemistry, bio-sciences, and on materials chemistry. These experiments will be carried out Linux-based workstations.