Eva Zurek


Eva Zurek

Eva Zurek


Eva Zurek


Research Interests

Theoretical and computational chemistry: electronic structure and properties of discrete and extended systems, materials and structure prediction, molecular self-assembly on surfaces, catalysis

Contact Information

331 Natural Sciences Complex

Buffalo NY, 14260

Phone: (716) 645-4332

Fax: (716) 645-6963



  • Research Fellow, Cornell University, 2008-2009
  • Research Fellow, Max Planck Institute for Solid State Research, 2006-2007
  • PhD, University of Stuttgart, Germany, 2006
  • MSc, University of Calgary, Canada, 2002
  • BSc, University of Calgary, Canada, 2000

Awards and Honors

  • Member-at-large Division of Computational Physics, APS, 02/19-01/22
  • Electronic Structure section editor for Journal of Physics: Condensed Matter, Jan 2017-present
  • 2014 Quantum Systems in Chemistry and Physics Promising Young Scientist Award of CMOA 
  • UB Exceptional Scholar Award (Young Investigator Award, 2014)
  • TMS Young Leader Professional Development Award (2014)
  • 2013 Alfred P. Sloan Research Fellow
  • IMPRS-AM (International Max Planck Research School for Advanced Materials) Fellowship (2002-2006)


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

  • Zurek, E.; Bi, T. "High-Temperature Superconductivity in Alkaline and Rare Earth Polyhydrides at High Pressure: A Theoretical Perspective", J. Phys. Chem., 2019, 150, 050901, doi:10.1063/1.5079225
  • Ye, X.; Zarifi, N.; Zurek, E.; Hoffmann, R.; Ashcroft, N. "High Hydrides of Scandium under Pressure: Potential Superconductors", J. Phys. Chem. C, 2018, 122, 6298-6309, doi:10.1021/acs.jpcc.7b12124
  • Liu, Z.; Botana, J.; Hermann, A.; Zurek, E.; Yan, D.; Lin, H.; Miao, M. "Reactivity of He with Ionic Compounds Under High Pressure", Nature Communications, 2018, 9, 951, doi:10.1038/s41467-018-03284-y
  • Avery, P.; Ludowieg, H.; Autschbach, J.; Zurek, E. "Extended Huckel Calculations on Solids using the Open-Source Editor and Visualizer Avogadro", J. Chem. Educ., 2018, 95, 331-337, doi:10.1021/acs.jchemed.7b00698
  • Zhang, R.; Cai, W.; Bi, T.; Zarifi, N.; Terpstra, T.; Zhang, C.; Valy Verdeny, Z.; Zurek, E.; Deemyad, S. "Effects of Non-Hydrostatic Stress on Structural and Optoelectronic Properties of Methylammonium Lead Bromide Perovskite", J. Phys. Chem. Lett., 2017, 8, 3457-3465, doi:10.1021/acs.jpclett.7b01367
  • Bi, T.; Miller, D. P.; Shamp, A.; Zurek, E. "Superconducting Phases of Phosphorus Hydride Under Pressure: Stabilization via Mobile Molecular Hydrogen", Angew. Chem. Int. Ed., 2017, 56, 10192-10195, doi:10.1002/ange.201701660
  • Beniwal, S.; Hooper, J.; Miller, D.; Costa, P.; Chan, G.; Liu, S. Y.; Dowben, P. A.; Sykes, E. C. H.; Zurek, E.; Enders, A. "Graphene-Like Boron-Carbon-Nitrogen Monolayers", ACSNano, 2017, 11, 2486-2493, doi:10.1021/acsnano.6b08136
  • Tyminska, N.; Zurek, E. "DFT-D Investigation of Active and Dormant Methylaluminoxane (MAO) Species Grafted onto a Magnesium Dichloride Cluster: A Model Study of Supported MAO", ACS Catalysis, 2015, 5, 6989-6998, doi:10.1021/acscatal.5b01697
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • Baettig, P.; Zurek, E. “Pressure-Stabilized Sodium Polyhydrides: NaHn (n>1)”, Rev. Lett., 2011, 106, 237002, doi:10.1103/PhysRevLett.106.237002
  • 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.2010.07.048