The Wexler group is focused on theoretical materials innovation for renewable energy and environmental applications, with a special emphasis on developing computational methods for the more realistic modeling of interfacial phenomena in electrocatalysis, solar energy conversion, and environmental energy harvesting. We are driven by the prospects of using first-principles calculations, Monte Carlo simulations, and machine learning as a synergistic approach for developing a fundamental understanding of complex materials systems, discovering relationships between their structure and function, and identifying promising routes for device optimization.
