Nikolay Tkachenko

Quantum Computing for Chemistry, Computational Photochemistry, and Computational Catalysis

My group develops theoretical and computational methods for problems at the intersection of quantum chemistry, catalysis, and photochemistry. Our work bridges fundamental electronic structure theory with quantum information science, and practical applications in catalysis and photochemistry. We work in three main directions:

• Quantum Chemistry on Quantum Computers: We develop chemically inspired ansatze and algorithms for quantum simulation of strongly correlated systems, excited states, and electron-nuclear dynamics.
• Photochemistry at Interfaces: Many photochemical reactions of interest occur at interfaces. We aim to model these processes using efficient electronic structure methods that account for environmental effects at reduced computational cost.
• Design of Enantioselective Catalysts: We apply quantum chemistry to design and understand homogeneous and heterogeneous catalysts for asymmetric reactions.