Initiative for Computational Catalysis

The Simons Foundation Initiative for Computational Catalysis is a new effort within the Flatiron Institute dedicated to the development and application of computational techniques enabling the rational design of more efficient and more affordable catalysts.

The Initiative for Computational Catalysis will combine research in electronic structure, molecular dynamics, and machine learning in order to enable meaningful, quantitative predictions of fundamental catalytic chemical reactions, especially those underlying the transition away from a fossil fuel-dependent economy, with impacts in the energy, pharmaceutical, and transportation industries. ICC will study both heterogeneous and homogeneous catalysis, including thermo-, electro-, and photocatalysis. The 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 centers of the Flatiron Institute.