We are a theoretical and computational chemistry group, with a focus on molecular quantum mechanics (QM) and electronic structure theory. The main goal of our group is to understand how molecules behave and why. For instance, rather than finding the best catalyst for a particular reaction, we want to understand why a certain catalyst works and another one doesn't. If methods are not available to do a simulation, we develop them.
The two principal themes of our research are: light-matter interactions in condensed phase, and heterogeneous catalysis. This includes the simulation of UV/Vis absorption, fluorescence, Raman, and chiroptical spectra of molecules in complex environments, charge transport phenomena in materials, and the catalytic activity of molecular and single-site metal catalysts on amorphous solid support.
In order to study these phenomena, we develop quantum chemistry methods based on density functional and coupled cluster theory. We then apply these methods to interesting chemical problems in close collaborations with experimental groups.
