Faculty

Eva Zurek

Assistant Professor
Office: 872 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)

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:

Zurek, E.; Hoffmann, R.; Ashcroft, N.W.; Oganov, A. R.; Lyakhov, A.O. "A Little Bit of Lithium does a lot for Hydrogen", Proc. Nat. Acad. Sci., submitted.
Zurek, E.; Edwards, P.P.; Hoffmann, R. "A Molecular Perspective on Lithium-Ammonia Solutions", Angew. Chemie., in press.
Zurek, E.; Pickard, C.J.; Autschbach, J. "Density Functional Study of the 13C NMR Chemical Shifts in Single Walled Carbon Nanotubes with Stone-Wales Defects", J. Phys. Chem. C, 2008, 112, 11744-11750.
Zurek, E.; Autschbach, J.; Malinowski, N.; Enders, A.; Kern, K. "Experimental and Theoretical Investigations of the Thermodynamic Stability of Ba-C60 and K-C60 Clusters", ACSNano, 2008, 2, 1000-1014.
Zurek, E.; Pickard, C.J.; Autschbach, J. "Determining the Diameter of Functionalized Single Walled Carbon Nanotubes using 13C NMR: A Theoretical Study", J. Phys. Chem. C, 2008, 112, 9267-9271.
Zurek, E.; Pickard, C.J.; Autschbach, J. "A Density Functional Study of the 13C NMR Chemical Shifts in Functionalized Single-Walled Carbon Nanotubes", J. Am. Chem. Soc., 2007, 129, 4430.
Zurek, E.; Jepsen, O.; Andersen, O.K. "Muffin-Tin Orbital Wannier-Like Functions for Insulators and Metals", ChemPhysChem, 2005, 6, 1934-1942.
Zurek, E.; Autschbach, J. "Density Functional Calculations of the 13C NMR Chemical Shifts in (9,0) Single-Walled Carbon Nanotubes", J. Am. Chem. Soc., 2004, 126, 13079-13088.
Zurek, E.; Ziegler, T. "Theoretical Studies of the Structure and Function of MAO (Methylaluminoxane)", Progress in Polymer Science, 2004, 29, 107-148. A review paper.
Zurek, E.; Woo, T.K.; Firman, T.K.; Ziegler, T. "Modeling the Dynamic Equilibrium Between Oligomers of (AlOCH3)n in Methylaluminoxane (MAO). A Theoretical Study Based on a Combined Quantum Mechanical and Statistical Mechanical Approach", Inorg. Chem., 2001, 40, 361-370.