Theoretical and computational chemistry plays a central role in research in the chemical sciences by allowing researchers to connect the fundamental physical ideas to experimental observables through classical and quantum mechanical approaches. Theoretical chemistry aims to develop theories and models of molecular systems that provide accurate and reliable guidance for computational studies and for the analysis of experiments. New theory developments combine innovations in physical chemistry theory with advances in computer software/algorithms and mathematical models. A common thread in all of the work in theoretical and computational chemistry at UW is connecting theoretical and computational predictions to experimental measurements.
- Electronic Structure (Dunning, Li, Xantheas)
- Spectroscopy and Dynamics (Khalil, Li, Masiello, McCoy, Xantheas)
- Scientific Software (Dunning, Li, Xantheas)
- Molecular and Materials Modeling (Li, Masiello, McCoy, Pfaendtner, Xantheas)