Prof. Carles Bo

The Bo group develops and applies computational methods to address fundamental problems in chemical reactivity and catalysis: reaction mechanisms of transition-metal catalyzed processes, organo-catalytic reactions, CO2 fixation strategies, and in polyoxometalates chemistry. The group uses methods based on density functional theory (DFT), molecular dynamics simulations, and their own developed methods as basic tools to provide new understanding of reaction mechanisms and predict properties of complex systems in solution.