The Center for Integrative Materials Discovery is focused on developing new theoretical and computational chemistry methods, and then integrating them with experimental methods to discover novel materials such as renewable energy materials, molecular drugs, and polymeric materials.

In particular, we develop new theoretical and computational chemistry methods to study the fundamental physical chemistry processes such as energy transfer, nonlinear optics, catalysis, and to seek new materials using inverse molecular design. We are applying our methods to seek new biomass catalysts and to understand polymer interactions in soft nanostructures and biophysics.