Computational and Theoretical Chemistry
In our research group we study the electronic structure, properties, and reactivity of molecules, nanosystems, and solids - whether they be inorganic or organic - using the computational approaches of quantum chemistry, and band structure methods. We also aim to predict hitherto unknown materials with fascinating properties. Version 9 of our open-source evolutionary algorithm for predicting crystal structures, XtalOpt has just been released! More information about current projects is given in our research pages.
Eva Zurek, Professor
Department of Chemistry
331 Natural Sciences Complex
State University of New York at Buffalo
Buffalo, NY 14260-3000, USA