Theoretical and computational work at UVa makes use of advanced analytical and numerical tools to investigate phenomena of interest in fields ranging from biology to materials science to astrochemistry. 

Surface Chemistry focuses on understanding chemical reactions on a molecular level at the interface of two phases of matter, e.g. gas molecules reacting with a solid metallic surface. Spectroscopic analysis is an integral part of this research, enabling researchers to monitor the distributions, concentrations and dynamics of reactants, intermediates, and products in these chemical reactions.

The study of organic chemistry focuses on creating chemical compounds that impact our lives as pharmaceuticals, agricultural products, materials, and polymers, using carbon as the central element. Fundamentally, research in this area develops efficient ways to create structurally diverse and valuable chemical compounds from cheap and abundant precursors. Despite extensive and ongoing research in this area, there are still limitations in terms of cost and practicality associated with the production of many important organic compounds and materials.