Main Focus
Zurek, E., O. Jepsen, and
O.K. Andersen
Searching for the Interlayer Band and Unravelling the Bonding in β-ThSi2 and α-ThSi2 with NMTO Wannier-like Functions
Inorganic Chemistry 49, 4, 1384-1396 (2010)
Zurek, E., C.J. Pickard, and J. Autschbach
A Density Functional Study of the 13C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes
J.Phys.Chem. A 113, 16, 4117-4124 (2009)
Zurek, E., and J. Autschbach
NMR Computations for Carbon Nanotubes From First Principles: Present Status and Future Directions
International Journal of Quantum Chemistry 109, 14 Sp. Iss., 3343-3367 (2009)
Zurek, E., J. Autschbach, N. Malinowski, A. Enders, and K. Kern
Experimental and Theoretical Investigations of the Thermodynamic Stability of Ba-C60 and K-C60 Compound Clusters
ACSNano 2, 1000-1014 (2008)
Zurek, E., C.J. Pickard, and J. Autschbach
Density-Functional Study of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone–Wales Defects
J.Phys.Chem. C 112, 11744-11750 (2008)
Zurek, E., C.J. Pickard, and J. Autschbach
Determining the diameter of functionalized single-walled carbon nanotubes with 13C NMR: A theoretical study
J.Phys.Chem. C 112, 25, 9267-9271 (2008)
Zurek, E., C.J. Pickard, and J. Autschbach
A density functional study of the 13C NMR chemical shifts in functionalized single-walled carbon nanotubes
Journal of the American Chemical Society 129, 14, 4430-4439 (2007)
Zurek, E., and J. Autschbach
Density Functional Studies of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes
Proceedings of the International Conference on Computational Methods in Science and Engineering, (Eds.) T.E. Simos, G. Maroulis. AIP Conference Proceedings 963. American Institute of Physics, New York, USA 1425-1428 (2007)
Zurek, E., J. Autschbach, and O.K. Andersen
Downfolding and N-ization of Basis Sets of Slater Type Orbitals
Proceedings of the International Conference on Computational Methods in Science and Engineering, (Eds.) T.E. Simos, G. Maroulis. AIP Conference Proceedings 963. American Institute of Physics, New York, USA 1421-1424 (2007)
Zurek, E., C.J. Pickard, B. Walczak, and J. Autschbach
Density Functional Study of the 13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes
Journal of Physical Chemistry A 110, 43, 11995-12004 (2006)
Enders, A., N. Malinowski, D. Ievlev, E. Zurek, J. Autschbach, and K. Kern
Magic alkali-fullerene compound clusters of extreme thermal stability
Journal of Chemical Physics 125, 19, Seq. No.: 191102 (2006)
E. Zurek and O. Jepsen, and O.K. Andersen
Muffin-Tin Orbital Wannier-Like Functions for Insulators and Metals
ChemPhysChem 6, 1934-1942 (2005)
E. Zurek and J. Autschbach
Density Functional Calculations of the 13C NMR Chemical Shifts in (9,0) Single-Walled Carbon Nanotubes
Journal of the American Chemical Society 126, 13079-13088 (2004)
E. Zurek and T. Ziegler
Theoretical Studies of the Structure and Function of MAO (Methylaluminoxane)
Progress in Polymer Science 29, 107-148 (2004)
J. Autschbach and E. Zurek
Relativistic Density-Functional Computations of the Chemical Shift of 129Xe in Xe@C60
Journal of Physical Chemistry A. 107, 4967-4972 (2003)
E. Zurek and T. Ziegler
A Density Functional Study of the Insertion Mechanism in MAO (Methylaluminoxane)-Activated, Dimethylzirconocene-Catalyzed Olefin Polymerization; Further Evidence for the Structural Assignment of Dormant and Active Species
Faraday Discussions 124, 93-109 (2003)
Z. Xu, K. Vanka, T. Firman, A. Michalak, E. Zurek, C. Zhu, and T. Ziegler
Theoretical Study of the Interactions between Cations and Anions in Group IV Transition-Metal Catalysts for Single-Site Homogeneous Olefin Polymerization
Organometallics, 21, 2444 (2002)
E. Zurek and T. Ziegler
Toward the Identification of Dormant and Active Species In MAO (Methylaluminoxane)-Activated, Dimethylzirconocene-Catalyzed Olefin Polymerization
Organometallics 21, 83 (2002)
E. Zurek and T. Ziegler
A Combined Quantum Mechanical and Statistical Mechanical Study of the Equilibrium of Trimethylaluminum (TMA) and Oligomers of (AlOCH3)n Found in Methylaluminoxane (MAO)
Inorganic Chemistry 40, 3279 (2001)
E. Zurek, T.K. Woo, T.K. Firman, and T. Ziegler
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
Inorganic Chemistry 40, 361 (2001)
Searching for the Interlayer Band and Unravelling the Bonding in β-ThSi2 and α-ThSi2 with NMTO Wannier-like Functions
Inorganic Chemistry 49, 4, 1384-1396 (2010)
Zurek, E., C.J. Pickard, and J. Autschbach
A Density Functional Study of the 13C NMR Chemical Shifts in Fluorinated Single-Walled Carbon Nanotubes
J.Phys.Chem. A 113, 16, 4117-4124 (2009)
Zurek, E., and J. Autschbach
NMR Computations for Carbon Nanotubes From First Principles: Present Status and Future Directions
International Journal of Quantum Chemistry 109, 14 Sp. Iss., 3343-3367 (2009)
Zurek, E., J. Autschbach, N. Malinowski, A. Enders, and K. Kern
Experimental and Theoretical Investigations of the Thermodynamic Stability of Ba-C60 and K-C60 Compound Clusters
ACSNano 2, 1000-1014 (2008)
Zurek, E., C.J. Pickard, and J. Autschbach
Density-Functional Study of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes with Stone–Wales Defects
J.Phys.Chem. C 112, 11744-11750 (2008)
Zurek, E., C.J. Pickard, and J. Autschbach
Determining the diameter of functionalized single-walled carbon nanotubes with 13C NMR: A theoretical study
J.Phys.Chem. C 112, 25, 9267-9271 (2008)
Zurek, E., C.J. Pickard, and J. Autschbach
A density functional study of the 13C NMR chemical shifts in functionalized single-walled carbon nanotubes
Journal of the American Chemical Society 129, 14, 4430-4439 (2007)
Zurek, E., and J. Autschbach
Density Functional Studies of the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes
Proceedings of the International Conference on Computational Methods in Science and Engineering, (Eds.) T.E. Simos, G. Maroulis. AIP Conference Proceedings 963. American Institute of Physics, New York, USA 1425-1428 (2007)
Zurek, E., J. Autschbach, and O.K. Andersen
Downfolding and N-ization of Basis Sets of Slater Type Orbitals
Proceedings of the International Conference on Computational Methods in Science and Engineering, (Eds.) T.E. Simos, G. Maroulis. AIP Conference Proceedings 963. American Institute of Physics, New York, USA 1421-1424 (2007)
Zurek, E., C.J. Pickard, B. Walczak, and J. Autschbach
Density Functional Study of the 13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-Walled Carbon Nanotubes
Journal of Physical Chemistry A 110, 43, 11995-12004 (2006)
Enders, A., N. Malinowski, D. Ievlev, E. Zurek, J. Autschbach, and K. Kern
Magic alkali-fullerene compound clusters of extreme thermal stability
Journal of Chemical Physics 125, 19, Seq. No.: 191102 (2006)
E. Zurek and O. Jepsen, and O.K. Andersen
Muffin-Tin Orbital Wannier-Like Functions for Insulators and Metals
ChemPhysChem 6, 1934-1942 (2005)
E. Zurek and J. Autschbach
Density Functional Calculations of the 13C NMR Chemical Shifts in (9,0) Single-Walled Carbon Nanotubes
Journal of the American Chemical Society 126, 13079-13088 (2004)
E. Zurek and T. Ziegler
Theoretical Studies of the Structure and Function of MAO (Methylaluminoxane)
Progress in Polymer Science 29, 107-148 (2004)
J. Autschbach and E. Zurek
Relativistic Density-Functional Computations of the Chemical Shift of 129Xe in Xe@C60
Journal of Physical Chemistry A. 107, 4967-4972 (2003)
E. Zurek and T. Ziegler
A Density Functional Study of the Insertion Mechanism in MAO (Methylaluminoxane)-Activated, Dimethylzirconocene-Catalyzed Olefin Polymerization; Further Evidence for the Structural Assignment of Dormant and Active Species
Faraday Discussions 124, 93-109 (2003)
Z. Xu, K. Vanka, T. Firman, A. Michalak, E. Zurek, C. Zhu, and T. Ziegler
Theoretical Study of the Interactions between Cations and Anions in Group IV Transition-Metal Catalysts for Single-Site Homogeneous Olefin Polymerization
Organometallics, 21, 2444 (2002)
E. Zurek and T. Ziegler
Toward the Identification of Dormant and Active Species In MAO (Methylaluminoxane)-Activated, Dimethylzirconocene-Catalyzed Olefin Polymerization
Organometallics 21, 83 (2002)
E. Zurek and T. Ziegler
A Combined Quantum Mechanical and Statistical Mechanical Study of the Equilibrium of Trimethylaluminum (TMA) and Oligomers of (AlOCH3)n Found in Methylaluminoxane (MAO)
Inorganic Chemistry 40, 3279 (2001)
E. Zurek, T.K. Woo, T.K. Firman, and T. Ziegler
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
Inorganic Chemistry 40, 361 (2001)