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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Research Interests

Density functional theory 

High-fidelity many-body “beyond-DFT” methods (GW/RPA/BSE) 
Solid-state property prediction 
Surface chemistry modeling 
Data analytics 
High-performance computing 


Ph.D., Chemical Engineering, University of Colorado Boulder 
M.S., Chemical Engineering, University of Colorado Boulder 
Bachelor of Chemical Engineering, Auburn University 

Featured Work

Computationally Predicted High-Throughput Free-Energy Phase Diagrams for the Discovery of Solid-State Hydrogen Storage ReactionsACS Applied Materials and Interfaces (2020) 
Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice MixingJournal of the American Chemical Society (2020) 

Awards and Honors

National Science Foundation Graduate Research Fellowship (2014)