We are a group pursuing computational and data-driven research in chemistry and materials in the Department of Chemical and Biological Engineering (CBE) at the University at Buffalo. The group is also part of UB's Computational and Data-Enabled Science and Engineering Graduate Program (CDSE), the New York State Center of Excellence in Materials Informatics (CMI), and the UB Institute for Research and Education in eNergy, Environment, and Water (RENEW).
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. 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.
Our work also tackles the inherent methodological and algorithmic issues associated with these applications, and the group is hence 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 approaches, materials informatics, and machine learning. Our goal is to facilitate a truly rational design of reactions, compounds, and materials at the heart of chemical engineering.