Faculty

Eva Zurek

Assistant Professor
Office: 331 Natural Sciences Complex

Phone: (716) 645-4332

Fax: (716) 645-6963

E-mail: ezurek@buffalo.edu

Group Website:

http://www.acsu.buffalo.edu:80/~ezurek/

Education:

B. Sc. University of Calgary, Canada (2000)
M. Sc. University of Calary, Canada (2002)
Ph.D. University of Stuttgart, Germany (2006)
Research Fellow, Max Planck Institute for Solid State Research (2006-2007)
Research Fellow, Cornell University (2008-2009)

Awards and Honors:

IMPRS-AM (International Max Planck Research School for Advanced Materials) Fellowship (2002-2006)
2013 Alfred P. Sloan Research Fellow

Specializations:

Computational studies of the electronic structure and properties of solids and molecules; theoretical studies of materials and nanoscale systems; solids under high pressure; solvated electrons; fullerene nano-clusters; NMR of carbon nanotubes; single-site homogeneous catalysis; density functional theory.

Research Summary:

The research in my group will focus on studies of the electronic and geometrical structure, properties, and reactivity of molecules, nanosystems, and solids – whether they be inorganic or organic – using the computational approaches of quantum chemistry, and solid state physics (band structure methods).

We will use computational results to develop a theoretical understanding of the properties which emerge due to a decrease, or an increase in the dimensionality of a system. Finite size effects on nanoscale systems will be explored, and we will study how molecules may be used as building blocks for 1-D wires, 2-D sheets and 3-D solids.
Another direction my group will take is to employ computational tools to predict hitherto unknown – yet stable – structures, and to predict the most likely geometries of systems which are difficult to study experimentally.
The study of solids under high pressures is another fascinating area. Recently, I have started using genetic algorithms to propose structures for solids under high pressure. The work my group will pursue in this field may have potential applications in the areas of hydrogen storage and also for high temperature superconductivity.
We are also interested in computationally studying catalysts and in reaction mechanisms.

Selected Recent Publications:

Hanwell, M. D.; Curtis, D. E.; Lonie, D.; Vandermeersch, T.; Zurek, E.; Hutchison, G. R. "Avogadro: An Advanced Semantic Chemical Editor, Visualization, and Analysis Platform", J. Cheminformatics, 2012, 4, 1-17.
Shamp, A.; Hooper, J.; Zurek, E. "Compressed Cesium Polyhydrides: Cs+ Sublattices and H3- Three-Connected Nets", Inorg. Chem., 2012, 51, 9333-9342.
Jewell, A.; Simpson, S.; Enders, A.; Zurek, E.; Sykes, C. "Magic Electret Clusters of 4-Fluorostyrene on Metal Surfaces", J. Phys. Chem. Lett., 2012, 3, 2069-2075.
Suen, N. T.; Hooper, J.; Zurek, E.; Bobev, S. "On the Nature of Ge-Pb Bonding in the Solid State. Synthesis, Structural Characterization, and Electronic Structures of Two Unprecedented Germanide-Plumbides", J. Am. Chem. Soc., 2012, 134, 12708-12716.
Simpson, S.; Zurek, E. "Substituted Benzene Derivatives on the Cu(111) Surface", J. Phys. Chem. C, 2012, 116, 12636-12643.
Hooper, J.; Zurek, E. "Rubidium Polyhydrides Under Pressure: Emergence of the Linear H3- Anion", Chemistry - A European Journal, 2012, 18, 5013-5021.
Zurek, E. "Alkali Metals in Ethylenediamine: A Computational Study of the Optical Absorption Spectra and NMR Parameters of [M(en)3+ M-] Ion-Pairs", J. Am. Chem. Soc., 2011, 133, 4829-4839.
Baettig, P.; Zurek, E. "Pressure-Stabilized Sodium Polyhydrides: NaHn (n>1)", Phys. Rev. Lett., 2011, 106, 237002.
Lonie, D.; Zurek, E. "XtalOpt: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction", Comp. Phys. Comm., 2011, 182, 372-387.
Zurek, E.; Hoffmann, R.; Ashcroft, N. W.; Oganov, A. R.; Lyakhov, A. O. "A little bit of lithium does a lot for hydrogen", Proc. Natl. Acad. Sci., 2009, 106, 17640-17643.