The Xiao group is focused on studying theoretical chemistry and materials design at the atomic and molecular level for exploring 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 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.