Initiative for Computational Catalysis

We combine research in electronic structure, molecular dynamics, and machine learning to enable meaningful, quantitative predictions of fundamental catalytic chemical reactions.

In particular, we focus on reactions underlying the transition away from a fossil fuel-dependent economy, with impacts in the energy, pharmaceutical, and transportation industries.

Our researchers study both heterogeneous and homogeneous catalysis, including thermo-, electro-, and photocatalysis. New theoretical developments will be systematically benchmarked against existing experimental data and in collaboration with experimental partner groups for previously unexplored directions. Technical advances in fundamental physical descriptions, mathematical structure, and software implementations will be advanced through collaborations with other Flatiron Institute centers.