DOE Grant: Exascale-enabled computational tools for complex chemical systems

Exascale Catalytic Chemistry (ECC)

Led by a team from Sandia National Laboratories, and in collaboration with Argonne National Laboratory, Pacific Northwest National Laboratory, and Brown University, our group in the Chemical Engineering department at Northeastern University is pleased to begin work on an $8M project to develop a suite of computational tools that will allow scientists and engineers to leverage the next generation exa-scale computers to build predictive models of complex chemical systems including heterogenous catalysis coupled with gas-phase reactions.

Our efforts at Northeastern will focus on developing our AutoTST software that automates transition state theory calculations of reaction kinetics, and our RMG-Cat software that is a fully automated Reaction Mechanism Generator for Heterogeneous Catalysis.

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