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.


Job Openings

Associate Research Scientist/Research Scientist, Initiative for Computational Catalysis (ICC)

The Initiative for Computational Catalysis (ICC) of the Simons Foundation’s Flatiron Institute, invites applications for an Associate Research Scientist or Research Scientist. The initial appointment for an Associate Research Scientist is three years, with a possible extension of another three years. Research Scientist positions are not term-limited. Starting dates are flexible, typically between August 2024 and November 2024. Applications will be reviewed beginning in Fall 2023 and considered on a rolling basis until the positions are filled. For full consideration, application by December 8th, 2023 is recommended. Associate Research Scientists/Research Scientists at ICC are researchers who develop theoretical concepts, algorithms and codes, and apply these to obtain new insights into the electronic structure and dynamics of catalyzed chemical reactions.

Learn More



Advancing Research in Basic Science and MathematicsSubscribe to Flatiron Institute announcements and other foundation updates