The Xiao group is focused on developing chemical theories and computational chemistry methods for the purpose of discovering novel 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 electron 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.