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Eva Zurek

Zurek, EvaProfessor
Office: 331 Natural Sciences Complex
Phone: (716) 645-4332
Fax: (716) 645-6963
Group Website:


B.Sc. University of Calgary, Canada (2000)
B.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
TMS Young Leader Professional Development Award (2014)
UB Exceptional Scholar Award (Young Investigator Award, 2014)


Computational studies of the electronic structure and properties of solids and molecules; a priori crystal structure prediction; materials under extreme conditions; bonding at the metal organic interface; homogeneous and heterogeneous catalysis; solvated electrons; density functional theory.

Research Summary:

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

Selected Recent Publications:

  1. Hooper, J.; Terpstra, T.; Shamp, A.; Zurek, E. “The Composition and Constitution of Compressed Strontium Polyhydrides”, Phys. Chem. C, 2014, 118, 6433-6447, doi:10.1021/jp4125342.
  2. Kunkel, D. A.; Hooper, J.; Simpson, S.; Beniwal, S.; Morrow, K. L.; Smith, D. C.; Cousins, K.; Ducharme, S.; Zurek, E.; Enders, A. “Rhodizonic Acid on Noble Metals: Surface Reactivity and Coordination Chemistry”, Phys. Chem. Lett., 2013, 4, 3413-3419, doi:10.1021/jz4016124
  3. 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”, Cheminformatics, 2012, 4, 1-17, doi:10.1186/1758-2946-4-17.
  4. Shamp, A.; Hooper, J.; Zurek, E. “Compressed Cesium Polyhydrides: Cs+ Sublattices and H3 Three-Connected Nets”, Chem., 2012, 51, 9333-9342, doi:10.1021/ic301045v.
  5. 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”, Am. Chem. Soc., 2012, 134, 12708-12716, doi:10.1021/ja3042838.
  6. Hooper, J.; Zurek, E. “Rubidium Polyhydrides Under Pressure: Emergence of the Linear H3 Anion”, Chemistry – A European Journal, 2012, 18, 5013-5021, doi:10.1002/chem.201103205.
  7. Simpson, S.; Kunkel, D. A.; Hooper, J.; Nitz, J.; Dowben, P. A.; Routaboul, L.; Braunstein, P.; Doudin, B.; Enders, A.; Zurek, E. “Coverage-Dependent Interactions at the Organics-Metal Interface: Quinonoid Zwitterions on Au(111)”, J. Phys. Chem. C, 2013, 117, 16406-16415, doi:10.1021/jp403384h.
  8. Jewell, A.; Simpson, S.; Enders, A.; Zurek, E.; Sykes, C. “Magic Electret Clusters of 4-Fluorostyrene on Metal Surfaces”, Phys. Chem. Lett., 2012, 3, 2069-2075, doi:10.1021/jz3006783.
  9. Baettig, P.; Zurek, E. “Pressure-Stabilized Sodium Polyhydrides: NaHn (n>1)”, Rev. Lett., 2011, 106, 237002, doi:10.1103/PhysRevLett.106.237002.
  10. Lonie, D.; Zurek, E. “XtalOpt: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction”, Phys. Comm., 2011, 182, 372-387, doi:10.1016/j.cpc.2010.048.

For a full list of Eva Zurek’s Publications, please see: