Theoretical Organometallic Chemistry and Computational Catalyst Design

Apply modern quantum chemistry methods and molecular modeling techniques to understanding molecular electronic structures and elucidating reaction mechanisms for rational catalyst design in problems including but not limited to:

• Hydrogen storage, activation, and production
• Conversion and utilization of carbon dioxide
• Hydrogenation and dehydrogenation of carbonyls and alcohols
• Biomimetic design of base metal catalysts