The Department of Chemistry is a leader in Theoretical chemical research. Theorists in the department have expertise in a wide range of computational methods including quantum and molecular dynamics, quantum and classical Monte Carlo simulations, and Density Functional Theory, as well as many techniques developed in house. They use these methods to investigate diverse areas from many body systems and the properties of condensed matter to biomacromolecule structure and function to the electronic properties of small molecules.

Theoretical Research Groups

Affiliated Faculty