Sponsors Army Research Office (ARO) Chemical Sciences Program Defense Threat Reduction Agency (DTRA) Department of Energy (DOE) National Energy Technology Laboratory (NETL) University Coal Research (UCR) Program Department of Energy (DOE) Office of Science Early Career Research Program Institute for Complex Adaptive Matter Molecular Foundry at Lawrence Berkeley National Laboratory National Science Foundation (NSF) Extreme Science and Engineering Discovery Environment (XSEDE) National Energy Research Scientific Computing Center (NERSC) National Science Foundation (NSF) Catalysis Program National Science Foundation (NSF) Chemical Theory, Models, and Computational Methods (CTMC) Program National Science Foundation (NSF) Environmental Chemical Sciences (ECS) Program National Science Foundation (NSF) Process Systems, Reaction Engineering and Molecular Thermodynamics (PRM) Program NVIDIA Corporation Office of Naval Research (ONR) Computer-Aided Materials Design Program Strategic Environmental Research and Development Program (SERDP) UC Riverside Center for Catalysis UC Riverside Collaborative Seed Grant Program