Jacob Clary joined NREL in May 2020 as a postdoctoral researcher in the Complex Systems Simulation and Optimization Group in the Computational Science Center. His research focuses on using both density functional theory (DFT) and many-body “beyond-DFT” methods to predict materials thermochemical and optoelectronic properties and catalyst activity. He currently works on modeling electrocatalysts for the oxygen reduction reaction and CO2 reduction along with materials modeling using quantum computing.
He received his doctorate and master's degree in Chemical Engineering from the University of Colorado Boulder under the advisors Professor Charles Musgrave and Professor Alan Weimer.
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Density functional theory
High-fidelity many-body “beyond-DFT” methods (GW/RPA/BSE)
Solid-state property prediction
Surface chemistry modeling
Ph.D., Chemical Engineering, University of Colorado Boulder
M.S., Chemical Engineering, University of Colorado Boulder
Bachelor of Chemical Engineering, Auburn University
Computationally Predicted High-Throughput Free-Energy Phase Diagrams for the Discovery
of Solid-State Hydrogen Storage Reactions, ACS Applied Materials and Interfaces (2020)
Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing, Journal of the American Chemical Society (2020)
Awards and Honors
National Science Foundation Graduate Research Fellowship (2014)