Publications

h = 14 and counting... According to Web of Science, the total number of citations is 525!

34. Zurek, E.; Autschbach, J. "Ab Initio NMR Computations for Carbon Nanotubes ", in Nalwa, H. S. (editor), Encyclopedia of Nanoscience and Nanotechnology, volume 11, American Scientific Publishers, 59-73, 2011. ISBN:1-58883-160-4.

33. Hooper, J.; Zurek, E. "Rubidium Polyhydrides Under Pressure: Emergence of the Linear H3- Anion", Chemistry - A European Journal, 2011, Accepted.

32. Rojas, G.; Chen, X.; Kunkel, D; Nitz, J.; Xiao, J.; Dowben, P. A.; Simpson, S.; Zurek, E.; Enders, A. "Surface state engineering of molecule-molecule interactions", Phys. Chem. Chem. Phys., Accepted, arxiv.org/abs/1107.0306.

31. Lonie, D.; Zurek, E. "Identifying duplicate crystal structures: XtalComp, an open-source solution", Comp. Phys. Comm., 2012, 183, 690-697, doi:10.1016/j.cpc.2011.11.007.

30. Lonie, D.; Zurek, E. "XtalOpt Version r7: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction", Comp. Phys. Comm., 2011, 182, 2305-2306, doi:10.1016/j.cpc.2011.06.003.

29. Hooper, J.; Baettig, P.; Zurek, E. "Pressure Induced Structural Transitions in KH, RbH and CsH", J. Appl. Phys., Accepted.

28. Baettig, P.; Zurek, E. "Pressure-Stabilized Sodium Polyhydrides: NaHn (n>1) ", Phys. Rev. Lett., 2011, 106, 237002, doi:10.1103/PhysRevLett.106.237002.

27. Zurek, E.; Autschbach, J., "Density functional calculations of NMR chemical shifts in carbon nanotubes", in Bichoutskaia, E. (editor), "Computational Nanoscience", volume 3 of Theoretical and Computational Chemistry, Royal Society of Chemistry, London, 279-306, 2011.

26. Zurek, E.; Wen, X. D.; Hoffmann, R. "(Barely) Solid Li(NH3)4: The Electronics of an Expanded Metal", J. Am. Chem. Soc., 2011, 133, 3535-3547, doi:10.1021/ja109397k.

25. Zurek, E. "Alkali Metals in Ethylenediamine: A Computational Study of the Optical Absorption Spectra and NMR Parameters of [M(en)3+ M-] Ion-Pairs ", J. Am. Chem. Soc., 2011, 133, 4829-4839, doi:10.1021/ja1085244.

24. Lonie, D.; Zurek, E. "XtalOpt: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction", Comp. Phys. Comm., 2011, 182, 372-387, doi:10.1016/j.cpc.2010.048.

23. Zurek, E.; Jepsen, O.; Andersen, O. K. "Searching for the Interlayer Band and Unravelling the Bonding in beta-ThSi2 and alpha-ThSi2 with NMTO Wannier-like Functions", Inorg. Chem., 2010, 49, 1384-1396, doi:10.1021/ic9014515.

22. Zurek, E.; Hoffmann, R.; Ashcroft, N. W.; Oganov, A. R.; Lyakhov, A. O. "A Little bit of lithium does a lot for hydrogen", Proc. Natl. Acad. Sci., 2009, 106, 17640-17643, doi:10.1073/pnas.0908262106.

21. Zurek, E.; Autschbach, J. "NMR Computations for Carbon Nanotubes from First Principles: Present Status and Future Directions", Int. J. Quantum Chem., 2009, 109, 3343-3367. A review paper, doi:10.1002/qua.22211.

20. Zurek, E.; Edwards, P. P.; Hoffmann, R. "A Molecular Perspective on Lithium-Ammonia Solutions", Angew. Chemie. Int. Ed., 2009, 48, 8198-8232. A mammoth paper, doi:10.1002/anie.200900373.

19. Zurek, E.; Pickard, C. J.; Autschbach, J. "A Density Functional Study of the 13C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes", J. Phys. Chem. A, 2009, 113, 4117-4124, doi:10.1021/jp810523x.

18. 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, doi:10.1021/jp803180v.

17. 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, doi:10.1021/nn800022d.

16. 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, doi:10.1021/jp800873c.

15. Zurek, E.; Autschbach, J.; Andersen, O. K. "Downfolding and N-ization of Basis Sets of Slater Type Orbitals." in Simos, T. E.; Maroulis, G. (editors), 'Computation in Modern Science and Engineering Proceedings of the International Conference on Computational Methods in Science and Engineering 2007', volume 2 part B of Conference Proceedings 963, American Institute of Physics, 2007, 1421-1424.

14. Zurek, E.; Autschbach, J. "Density Functional Studies of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes." in Simos, T. E.; Maroulis, G. (editors), 'Computation in Modern Science and Engineering Proceedings of the International Conference on Computational Methods in Science and Engineering 2007', volume 2 part B of Conference Proceedings 963, American Institute of Physics, 2007, 1425-1428.

13. 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, doi:10.1021/ja069110h.

12. Enders, A.; Malinowski, N.; Ievlev, D.; Zurek, E.; Autschbach, J.; Kern, K. "Magic alkali-fullerene compound clusters of extreme thermal stability." J. Chem. Phys., 2006, 125, 191102, doi:10.1063/1.2400027.

11. Zurek, E.; Pickard, C.J.; Walczak, B.; Autschbach, J. "Density Functional Study of the 13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes." J. Phys. Chem. A, 2006, 110, 11995-12004, doi:10.1021/jp064540f.

10. Zurek, E.; Jepsen, O.; Andersen, O.K.; "Muffin-Tin Orbital Wannier-Like Functions for Insulators and Metals." ChemPhysChem, 2005, 6, 1934-1942, doi:10.1002/cphc.200500133.

9. 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, doi:10.1021/ja047941m.

8. Zurek, E.; Ziegler, T.; "Theoretical Studies of the Structure and Function of MAO (Methylaluminoxane)." Prog. Polym. Sci., 2004, 29, 107-148. A review paper, doi:10.1016/j.progpolymsci.2003.10.003.

7. Autschbach, J.; Zurek, E.; "Relativistic Density-Functional Computations of the Chemical Shift of 129Xe in Xe@C60." J. Phys. Chem. A, 2003, 107, 4967-4972, doi:10.1021/jp0346559.

6. Zurek, E.; Ziegler, T.; "A Theoretical Study of the Insertion Barrier of MAO (methylaluminoxane)-Activated, Cp2ZrMe2-Catalyzed Ethylene Polymerization: Further Evidence for the Structural Assignment of Active and Dormant Species." Faraday Discussions, 2003, 124, 93-109, doi:10.1039/b209455j.

5. Xu, Z.; Vanka, K.; Firman, T.; Michalak, A.; Zurek, E.; Zhu, C.; Ziegler, T.; "Theoretical Study of the Interactions between Cations and Anions in Group IV Transition-Metal Catalysts for Single-Site Homogeneous Olefin Polymerization." Organometallics, 2002, 21, 2444-2453, doi:10.1021/om011057c.

4. Zurek, E.; Ziegler, T.; "Toward the Identification of Dormant and Active Species in MAO (Methylaluminoxane)-Activated, Dimethylzirconocene-Catalyzed Olefin Polymerization." Organometallics, 2002, 21, 83-92, doi:10.1021/om010812j.

3. Zurek, E.; Woo, T.K.; Firman, T.K.; Ziegler, T.; "Modeling MAO (Methylaluminoxane)." Organometallic Catalysts and Olefin Polymerization: Catalysts for a New Millenium; Blom, R.; Follestad, A.; Rytter, E.; Tilset, M.; Ystenes, M., Eds,; Springer: New York, 2001.

2. Zurek, E.; Ziegler, T.; "A Combined Quantum Mechanical and Statistical Mechanical Study of the Equilibrium of Trimethylaluminum (TMA) and Oligomers of (AlOCH3)n Found in Methylaluminoxane (MAO)." Inorg. Chem., 2001, 40, 3279-3292, doi:10.1021/ic001444z.

1. 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, doi:10.1021/ic000845b.