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.
Predoctoral Researcher
Fall 2026 application deadline: May 29, 2026
Spring 2027 application deadline: August 28, 2026
Flatiron Research Fellow: job posting will go live in September 2026
We introduce a size-consistent and orbital-invariant formalism for constructing correlation functionals based on the adiabatic connection for density functional theory…
Journal of Chemical Theory and ComputationMachine learning interatomic potentials (MLIPs) have become powerful tools to extend molecular simulations beyond the limits of quantum methods, offering…
Journal of Chemical Theory and ComputationStructuring the photon density of states and light-matter coupling in optical cavities has emerged as a promising approach to modifying…
Optical Materials Express
