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.


Contact Information:

Eva Zurek, Professor
Department of Chemistry
331 Natural Sciences Complex
State University of New York at Buffalo
Buffalo, NY 14260-3000, USA

Tel.: +01-716-645-4332
Fax: +01-716-645-6963