We develop computational methods to understand and design materials for hydrogen production, CO2 conversion, and solar energy conversion. Led by Robert B. Wexler, our group is based in the Department of Chemistry at Washington University in St. Louis.
Research Areas
Surface Phase Diagrams
First-principles calculations and nested sampling predict catalyst surface structures as functions of temperature and pressure.
Explore Surface Research
Solar Hydrogen Production
We design redox-active perovskites for solar thermochemical water splitting.
Explore Hydrogen Research
Nanocrystal Synthesis
We study how precursors affect the crystal structure and phase of chalcogenide nanocrystals during synthesis.
Explore Nanocrystal ResearchSelected Papers and Preprints
Surface Phase Diagrams from Nested Sampling
First-principles calculations and nested sampling predict catalyst surface structures as functions of temperature and gas pressure.
Large-Scale Experimental Validation of Thermochemical Water-Splitting Oxides Discovered by Defect Graph Neural Networks
Defect graph neural networks identified candidate thermochemical water-splitting oxides for experimental validation.
Equilibrium Thermochemistry and Crystallographic Morphology of Manganese Sulfide Nanocrystals
Equilibrium thermochemistry predicts the crystal phase and morphology of manganese sulfide nanocrystals.
Principal Investigator
Robert B. Wexler
Rob develops first-principles, Monte Carlo, and machine-learning methods for materials and interfaces. Before joining WashU, he was a postdoctoral researcher at Princeton University (2019–2022). He received his Ph.D. from the University of Pennsylvania in 2019.
Join the Group
The Wexler Group is recruiting Ph.D. students for all ongoing research projects. Prospective graduate students apply through the Washington University Department of Chemistry. WashU undergraduates and prospective postdoctoral researchers may inquire by email.