Eva Zurek

Professor, State University of New York at Buffalo

Eva Zurek

Professor, State University of New York at Buffalo


Prof. Eva Zurek performed her undergraduate work at the University of Calgary (Canada) with Tom Ziegler, and her Doctoral work at the Max Planck Institute for Solid State Research (Stuttgart, Germany) with Ole Krogh Andersen. She then went on to a postdoctoral appointment at Cornell University, where she worked with Nobel Prize winner Roald Hoffmann. In Aug 2009, Eva became an assistant professor in the Department of Chemistry at the University of Buffalo, SUNY, where she was promoted to Full Professor in Aug 2016.

Eva’s research is geared towards studying the electronic structure, properties and reactivity of a wide variety of chemical systems using first-principles calculations. She is interested in high pressure chemistry, organic molecules adsorbed to metal surfaces, multiferroics, catalysis, as well as solvated electrons and electrides. Her group also develops algorithms for the a priori prediction of the structures of crystals and applies these algorithms to search for new superconducting materials.

Chemistry Under Pressure

The pressure variable opens the door towards the synthesis of materials with unique properties, ie. superconductivity, hydrogen storage media, high-energy density and superhard materials, to name a few. Indeed, recently superconductivity has been observed below 203 K and 103 K in samples of compressed sulfur dihydride and phosphine, respectively. Under pressure elements that would not normally combine may form stable compounds, or may mix in novel proportions. As a result using our chemical intuition developed at 1 atmosphere to theoretically predict stable phases is bound to fail. In order to enable our search for superconducting hydrogen-rich systems under pressure, we have developed XtalOpt, an open-source evolutionary algorithm for crystal structure prediction. XtalOpt has been employed to find the most stable structures of hydrides with unique stoichiometries under pressure. The electronic structure and bonding of the predicted phases has been analyzed by detailed first-principles calculations based on density functional theory. The results of our computational experiments are helping us to build chemical and physical intuition for compressed solids.

Recommended Reading:

Superconductivity in Hydrides Doped with Main Group Elements Under Pressure
Andrew Shamp and Eva Zurek
Nov. Supercond. Mater. 2017; 3:14–22

Superconducting High-Pressure Phases Composed of Hydrogen and Iodine
Andrew Shamp and Eva Zurek
J. Phys. Chem. Lett. 2015, 6, 4067−4072

XtalOpt: An open-source evolutionary algorithm for crystal structure prediction
David C. Lonie, Eva Zurek∗
Computer Physics Communications 182 (2011) 372–387

Decomposition Products of Phosphine Under Pressure: PH2 Stable and Superconducting?
Andrew Shamp, Tyson Terpstra, Tiange Bi, Zackary Falls, Patrick Avery, and Eva Zurek
J. Am. Chem. Soc. 2016, 138, 1884−1892

Discovering New Materials via a priori Crystal Structure Prediction
Eva Zurek

Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on
Eva Zurek and Wojciech Grochala
Phys. Chem. Chem. Phys., 2015, 17, 2917–2934

A pressing matter
Russell J Hemley
Physics World August 2006

The Squeeze Is On
Roald Hoffmann
The American Scientist.org. March-April 2009


All session by Eva Zurek

Keynote Talk III

11:00 -12:00
Burgiss Theatre