612 Furnas Hall
Office: (716) 645-1524
Our research is concerned with one of the most demanding and simultaneously rewarding challenges for computational chemistry: the accurate modeling of coordination compounds and predictive simulation of catalytic processes. We address real-life chemical problems ranging from transition metal complexes with exotic properties to bio-, organo-, and metal-catalysis. A second area of interest is the development of electronic materials, in particular for renewable energy technology. Complicated quantum effects play an important role in both these areas, and we employ cutting-edge computational techniques in carefully designed studies to account for them.
We also tackle the inherent methodological and algorithmic issues associated with these applications. Our group is thus a home for both applied computational chemists and method developers. Our work combines the traditional use of theory, modeling, and simulation with modern concepts such as virtual high-throughput and Big Data techniques, materials informatics, and machine learning. Our goal is to facilitate a truly rational design and inverse engineering of reactions, compounds, and materials.
Last Updated: July 2013