Computational Materials Chemistry

Our research is concerned with studying the electronic structure, properties and reactivity of a wide variety of materials using first-principles calculations. We are interested in high pressure science, materials in extreme environments, superhard, superconducting, quantum and planetary materials, catalysis, as well as solvated electrons and electrides. We develop algorithms for materials discovery such as the XtalOpt evolutionary algorithm for crystal structure prediction, which we interface with machine learning models, and apply to materials discovery.


Contact Information:

Eva Zurek, Professor
Department of Chemistry
777 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