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

777 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)


Eva's research is geared towards studying the electronic structure, properties and reactivity of a wide variety of materials using first-principles calculations. She is interested in high pressure science, superhard, superconducting, quantum and planetary materials, catalysis, as well as solvated electrons and electrides. Her group develops algorithms for the a priori prediction of the structures of crystals, interfaces them with machine learning models, and applies them in materials discovery. Eva has been interviewed by Scientific American, NPR's Science Friday, as well as CBC's Quirks and Quarks on recent breakthroughs in the search for a room temperature superconductor.

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

  • Sperling, J. M.; Warzecha, E. J.; Celis-Barros, C.; Sergentu, D. C.; Wang, X.; Klamm, B. E.; Windorff, C. J.; Gaiser, A. N.; White, F. D.; Beery, D. A.; Chemey, A. T.; Whitefoot, M. A.; Long, B. N.; Hanson, K.; Zurek, E.; Autschbach, J.; Albrecht-Schoenzart, T. E. "Compression of Curium Pyrrolidine-dithiocarbamate Enhances Covalency", Nature, 2020, 583, 396-399, doi:10.1038/s41586-020-2479-2
  • Zhao, L.; Liu, W.; Yi, W.; Hu, T.; Khodagholian, D.; Gu, F.; Lin, H.; Zurek, E.; Zheng, Y.; Miao, M. "Nano-makisu: Highly Anisotropic Two-dimensional Carbon Allotropes Made by Weaving Together Nanotubes", Nanoscale, 2020, 12, 347, doi:10.1039/C9NR08069D
  • Avery, P.; Wang, X.; Oses, C.; Gossett, E.; Proserpio, D.; Toher, C.; Curtarolo, S.; Zurek, E. "Predicting Superhard Materials via a Machine Learning Informed Evolutionary Structure Search", npj Computational Materials20195, 89, doi:10.1038/s41524-019-0226-8
  • 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
  • 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
  • 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