Our group’s research applies atomistic modeling approaches to study systems of relevance for advanced energy conversion technology.  We use electronic structure techniques, such as density functional theory methods, together with force-field based dynamics, microkinetic modeling, and data science/machine learning tools to explain observed materials behavior and advance the rationale design of new catalytic/energy materials.  Our research impacts a range of applications in the fields of heterogeneous catalysis, electrocatalysis, adsorptive separations, and organic electronics with the goal of facilitating a sustainable energy future.