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Eva Zurek

Zurek, EvaProfessor
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)
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)

Specializations:

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:
http://www.acsu.buffalo.edu/~ezurek/pubs.html