Publications



100. Ye, X.; Zarifi, N.; Zurek, E.; Hoffmann, R.; Ashcroft, N. "High hydrides of scandium under pressure: potential superconductors", submitted.

99. Liu, Z.; Botana, J.; Hermann, A.; Zurek, E.; Yan, D.; Lin, H.; Miao, M."Chemistry without Chemical Bonds: Reactivity of He with Ionic Compounds Under High Pressure", submitted.

98. Avery, P.; Ludowieg, H.; Autschbach, J.; Zurek, E. "Extended Huckel Calculations on Solids using the Open-Source Editor and Visualizer Avogadro", submitted.

97. Teeter, J. D.; Costa, P. S.; Pour, M. M.; Miller, D. P.; Zurek, E.; Enders, E.; Sinitskii, A. "Epitaxial Growth of Aligned Atomically Precise Chevron Graphene Nanoribbons on Cu(111)", Chem. Commun., 2017, 53, 8463-8466, 10.1039/c6cc08006e.

96. 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, 10.1021/acs.jpblett.7b01367.

95. Zhang, X.; Costa, P.; Hooper, J.; Miller, D. P.; N'Diaye, A. T.; Beniwal, S.; Jiang, X.; Yin, Y.; Rosa, P.; Routaboul, L.; Gonidec, M.; Poggini, L.; Braunstein, P.; Doudin, B.; Xu, X.; Enders, A.; Zurek, E.; Dowben, P. A. "Locking and unlocking the molecular spin crossover transition", Adv. Mater., 2017, 1702257, 10.1002/adma.201702257.

94. Hu, T.; Connor, A.; Miller, D. P.; Wang, X.; Pei, Q.; Liu, R.; He, L.; Zheng, C.; Zurek, E.; Lu, Z. L.; Gong, B.; "Helical Folding of meta-Connected Aromatic Oligoureas", Org. Lett., 2017, 19, 2666-2669, 10.1021/acs.orglett.7b01005.

93. Shamp, A.; Zurek, E.; Ogitsu, T.; Fratanduono, D. E.; Hamel, S.; "Properties of B4C in the shocked state for pressures up to 1.5 TPa", Phys. Rev. B, 2017, 95, 184111, doi:10.1103/PhysRevB.95.184111.

92. 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.

91. Moustafa, S. G.; Schultz, A. J.; Zurek, E.; Kofke, D. A.; "Accurate and precise ab initio anharmonic free-energy calculations for metallic crystals. Application to hcp Fe at high temperature and pressure", Phys. Rev. B, 2017, 96, 014117, doi:10.1103/PhysRevB.96.014117.

90. Avery, P.; Falls, Z.; Zurek, E.; "XtalOpt Version r10: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction", Comp. Phys. Commun., 2017, 217, 210-211, doi:10.1016/j.cpc.2017.04.001.

89. Shamp, A.; Zurek, E.; "Superconductivity in Hydrides Doped with Main Group Elements Under Pressure", Nov. Supercond. Mater., 2017, 3, 14-22, doi:10.1515/nsm-2017-0003.

88. Miller, D. P.; Hooper, J.; Simpson, S.; Costa, P. S.; Tyminska, N.; McDonnell, S. M.; Bennett, J. A.; Enders, A.; Zurek, E. "Electronic Structure of Iron Porphyrin Adsorbed to the Pt(111) Surface", J. Phys. Chem. C, 2016, 120, 29173-29181, doi:10.1021/acs.jpcc.6b09408.

87. Avery, P.; Zurek, E.; "RandSpG: an open-source program for generating atomistic crystal structures with specific spacegroups", Comp. Phys. Commun., 2017, 213, 208-216, doi:10.1016/j.cpc.2016.12.005.

86. 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.

85. Fratanduono, D. E.; Celliers, P. M.; Braun, D. G.; Sterne, P. A.; Hamel, S.; Shamp, A.; Zurek, E.; Wu, K.; Lazicki, A. E.; Collins, G. W. " Equation of state, adiabatic sound speed and Gruneisen coefficient of boron carbide along the principal Hugoniot to 700 GPa (7 Mbar)", Phys. Rev. B, 2016, 94, 184107, doi:10.1103/PhysRevB.94.184107.

84. Falls, Z.; Zurek, E.; Autschbach, J." Computational prediction and analysis of the 27Al solid-state NMR spectrum of methylaluminoxane (MAO) at variable temperatures and field strengths", Phys. Chem. Chem. Phys., 2016, 18, 24106-24118, doi:10.1039/C6CP04260K.

83. Zurek, E. "Hydrides of the Alkali Metals and Alkaline Earth Metals Under Pressure", Comments on Inorganic Chemistry, 2017, 37,78-98, doi:10.1080/02603594.2016.1196679.

82. Mounce, A.; Yasuoka, H.; Koutroulakis, G.; Lee, J.; Cho, H.; Gendron, F.; Zurek, E.; Scott, B.; Trujillo, J.; Slemmons, A.; Cross, J.; Thompson, J.; Kozimor, S.; Bauer, E.; Autschbach, J.; Clark, D." Nuclear Magnetic Resonance Measurements and Electronic Structure of Pu(IV) in [Me4N]2PuCl6", Inorg. Chem., 2016, 55, 8371-8380, doi:10.1021/acs.inorgchem.6b00735.

81. Zurek, E. "The Pressing Role of Theory in Studies of Compressed Matter", submitted.

80. Simpson, S.; Hooper, J.; Miller, D.P,; Kunkel, D.A.; Enders, A.; Zurek, E. "Modulating Bond Lengths via Backdonation: A First-Principles Investigation of a Quinonoid Zwitterion Adsorbed to Coinage Metal Surfaces", J. Phys. Chem. C, 2016, 120, 6633-6641, doi:10.1021/acs.jpcc.6b00360.

79. Luo, X.; Zurek, E.; "Crystal Structures and Electronic Properties of Single-Layer, Few-Layer, and Multilayer GeH "J. Phys. Chem. C, 2016, 120, 793-800, doi:10.1021/acs.jpcc.5b11770.

78. Murphy, C. J.; Miller, D. P.; Simpson, S.; Baggett, A.; Pronschinske, A.; Liriano, M. L.; Therrien, A. J.; Enders, A.; Liu, S. Y.; Zurek, E.; Sykes, E. C. H. "Charge Transfer Induced Magic Cluster Formation of Azaborine Heterocycles on Noble Metal Surfaces", J. Phys. Chem. C, 2016, 120, 6020-6030 doi:10.1021/acs.jpcc.5b11970.

77. Costa, P.; Miller, D. P.; Teeter, J.; Beniwal, S.; Zurek, E.; Sinitskii, A.; Hooper, J.; Enders, A. "Structure and proton transfer mechanism in one dimensional chains of benzimidazoles", J. Phys. Chem. C, 2016, 120, 5804-5809, doi:10.1021/acs.jpcc.6b00572.

76. Shamp, A.; Terpstra, T.; Bi, T.; Falls, Z.; Avery, P.; Zurek, E. "Decomposition Products of Phosphine Under Pressure: PH2 Stable and Superconducting?"J. Am. Chem. Soc., 2016, 138, 1884-1892, doi:10.1021/jacs.5b10180.

75. Zhang, R. F.; Wen, X. D.; Legut, D.; Fu, Z. H.; Veprek, S.; Zurek, E. "Crystal Field Splitting is Limiting the Stability and Strength of Ultra-Incompressible Orthorhombic Transition Metal Tetraborides", Sci. Rep., 2016, 6, 23088, doi:10.1038/srep23088.

74. Falls, Z.; Lonie, D. C.; Avery, P.; Shamp, A.; Zurek, E. "XtalOpt Version r9: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction", Comp. Phys. Commun., 2016, 199, 178-179, doi:10.1016/j.cpc.2015.09.018.

73. Miao, M.; Botana, J.; Zurek, E.; Liu, J.; Yang, W. "Electron counting and a large family of two-dimensional semiconductors", Chem. Mater., 2016, 28, 1994-1999, doi:10.1021/acs.chemmater.5b03557.

72. Kunkel, D. A.; Hooper, J.; Bradley, B.; Schleuter, L.; Rasmussen, T.; Costa, P.; Beniwal, S.; Ducharme, S.; Zurek, E.; Enders, A. "2D Co-Crystallization from Organic Ferroelectrics", J. Phys. Chem. Lett., 2016, 7, 435-440, doi:10.1021/acs.jpclett.5b02472.

71. Terpstra, T.; Hooper, J.; Zurek, E. "First Principles Investigation on how Site Preference and Entropy Affects the Stability of (EuxM1-x)2Ge2Pb (M = Ca, Sr, Ba) Polar Intermetallics", Can. J. Chem., 2016, 94, 1-9, doi:/10.1139/cjc-2015-0374.

70. Shamp, A.; Zurek, E. "Superconducting High Pressure Phases Composed of Hydrogen and Iodine", J. Phys. Chem. Lett., 2015, 6, 4067-4072, doi:10.1021/acs.jpclett.5b01839.

69. Hooper, J.; Kunkel, D.; Zurek, E.; Enders, A. "The Interplay Between Hydrogen Bonding, Epitaxy, and Charge Transfer in the Self-Assembly of Croconic Acid on Au(111) and Ag(111)", J. Phys. Chem. C, 2015, 119, 26429-26437, doi:10.1021/acs.jpcc.5b06589.

68. 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.

67. Shamp, A.; Saitta, P.; Zurek, E. "Theoretical Predictions of Novel Potassium Chloride Phases Under Pressure", PhysChemChemPhys, 2015, 17, 12265-12272, doi:10.1039/c5cp00470.

66. Murphy, C. J.; Baggett, A.; Miller, D. P.; Simpson, S.; Marcinkowski, M. D.; Mattera, M. F. G.; Pronschinske, A.; Therrien, A.; Liriano, M. L.; Zurek, E.; Liu, S.-Y.; Sykes, E. C. H. "Effect of BN/CC isosterism on thermodynamics of surface and bulk binding; 1,2-dihydro-1,2-azaborine vs. benzene", J. Phys. Chem. C, 2015, 119, 14624-14631, doi:10.1021/jp5126427.

65. Zurek, E.; Yao, Y. "Theoretical Predictions of Novel Superconducting Phases of BaGe3 Stable at Atmospheric and High Pressures", Inorg. Chem., 2015, 54, 2875-2884, doi:10.1021/ic5030235.

64. Kunkel, D. A.; Hooper, J.; Simpson, S.; Miller, D. P.; Routaboul, L.; Braunstein, P.; Doudin, B.; Dowben, P.; Skomski, R.; Zurek, E.; Enders. A. "Self-assembly of strongly dipolar molecules on metal surfaces", J. Chem. Phys., 2015, 142, 101921, doi:10.1063/1.4907943.

63. Miller, D. P.; Simpson, S.; Tyminska, N.; Zurek, E. "Benzene Derivatives Adsorbed to the Ag(111) Surface: Binding Sites and Electronic Structure", J. Chem. Phys., 2015, 142, 101924, doi:10.1063/1.4908267.

62. Zurek, E.; Grochala, W. "Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on", PhysChemChemPhys, 2015, 17, 2917-2934, doi:10.1039/C4CP04445B.

61. Simpson, S.; Gross, M.; Olson, J.; Zurek, E.; Aga, D. "Identification of Polybrominated Diphenyl Ether Metabolites Based on Predicted Chromatographic Retention Times from COSMO-RS and Mass Spectral Fragmentation Patterns", Anal. Chem., 2015, 87, 2299-2305, doi:10.1021/ac504107b.

60. Falls, Z.; Tyminska, N.; Zurek, E. "The Dynamic Equilibrium Between (AlOMe)n Cages and (AlOMe)n(AlMe3)m Nanotubes in Methylaluminoxane (MAO): A First Principles Investigation", Macromolecules, 2014, 47, 8556-8569, doi:10.1021/ma501892v.

59. Dannenhoffer, A.; Baker, J.; Pantano, N.; Stachowski, J.; Zemla, D.; Zurek, E.; Szczepankiewicz, S.; Kozik, M. "Structure of Cobalt Substituted Keggin Phosphotungstate, [PW11O39Co(X)]5-, in Nonpolar Solvents", J. Coord. Chem., 2014, 67, 2830-2842, doi:10.1080/00958972.2014.956664.

58. Pritchard, B. P.; Simpson, S.; Zurek, E.; Autschbach, J. "Computation of chemical shifts for paramagnetic molecules: A laboratory experiment for the undergraduate curriculum", J. Chem. Educ., 2014, 91, 1058-1063, doi:10.1021/ed400902c.

57. Beniwal, S.; Chen, S.; Kunkel, D. A.; Hooper, J.; Simpson, S.; Zurek, E.; Zeng, X. C.; Enders, A. "Kagome Lattice of pi-pi stacked 3-Hydroxyphenalenone on Cu(111)", Chem. Commun., 2014, 50, 8659-8662, doi:10.1039/C4CC03523B.

56. Seel, A. G.; Zurek, E.; Ramirez-Cuesta, A. J.; Ryan, K. R.; Lodge, M. T. J.; Edwards, P. P. "Low Energy Structural Dynamics and Constrained Libration in the Lowest Melting Point Molecular Metal, Li(NH3)4", Chem. Commun., 2014, 50, 10778-10781, doi: 10.1039/C4CC03397C.

55. Zurek, E. in. K. B. Lipkowitz, Eds., Reviews in Computational Chemistry, Volume 29, John Wiley and Sons, Inc., New York, 2016, 274. "Discovering New Materials via a priori Structure Prediction".

54. Bovino, M. T.; Liwosz, T. W.; Kendel, N. E.; Miller, Y.; Tyminska, N.; Zurek, E.; Chemler, S. "Enantioselective Copper-Catalyzed Carboetherification of Unactivated Alkenes", Angew. Chemie. Int. Ed., 2014, 53, 6383-6387, doi:10.1002/anie.201402462.

53. Hooper, J.; Kunkel, D. A.; Simpson, S.; Beniwal, S.; Enders, A.; Zurek, E. "Chiral Surface Networks of 3-HPLN - A Molecular Analog of Rounded Triangle Assembly", Surf. Sci., Special Issue on Chirality, 2014, 629, 65-74, doi:10.1016/j.susc.2014.04.015.

52. Hooper, J.; Terpstra, T.; Shamp, A.; Zurek, E. "The Composition and Constitution of Compressed Strontium Polyhydrides", J. Phys. Chem. C., 2014, 118, 6433-6447, doi:10.1021/jp4125342.

51. 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", J. Phys. Chem. Lett., 2013, 4, 3413-3419, doi:10.1021/jz4016124.

50. Simpson, S.; Van Fleet, A.; Zurek, E. "A Computational Investigation of a Molecular Switch", J. Chem. Educ., 2013, 90, 1528-1532, doi:10.1021/ed400278x.

49. Wach, A.; Chen, J.; Falls, Z.; Lonie, D.; Mojica, E. R.; Aga, D.; Autschbach, J.; Zurek, E. "Determination of the Structures of Molecularly Imprinted Polymers and Xerogels Using an Automated Stochastic Approach", Anal. Chem., 2013, 85, 8577-8584, doi:10.1021/ac402004z.

48. 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.

47. Hooper, J.; Altintas, B.; Shamp, A.; Zurek, E. "Polyhydrides of the Alkaline Earth Metals: A Look at the Extremes Under Pressure", J. Phys. Chem. C, 2013, 117, 2982-2992, doi:10.1021/jp311571n.

46. Lonie, D. C.; Hooper, J.; Altintas, B.; Zurek, E. "Metallization of Magnesium Polyhydrides Under Pressure", Phys. Rev. B, 2013, 87, 054107, doi:10.1103/PhysRevB.87.054107.

45. Simpson, S.; Autschbach, J.; Zurek, E. "Computational Modeling of the Optical Rotation of Amino Acids: : An 'in Silico' Experiment for Physical Chemistry", J. Chem. Educ., 2013, 90, 656-660, doi:10.1021/ed300680g.

44. Simpson, S.; Lonie, D. C.; Chen, J.; Zurek, E. "A Computational Experiment on Single-Walled Carbon Nanotubes", J. Chem. Educ., 2013, 90, 651-655, doi:10.1021/ed3006067.

43. Kunkel, D. A.; Hooper, J.; Simpson, S.; Rojas, G. A.; Ducharme, S.; Usher, T.; Zurek, E.; Enders, A. "Surface-stabilized chiral and polar motifs of croconic acid", Phys. Rev. B. Rapid, 2013, 87, 041402(R), doi:10.1103/PhysRevB.87.041402.

42. 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", J. Cheminformatics, 2012, 4, 1-17, doi:10.1186/1758-2946-4-17.

41. Shamp, A.; Hooper, J.; Zurek, E. "Compressed Cesium Polyhydrides: Cs+ Sublattices and H3- Three-Connected Nets", Inorg. Chem., 2012, 51, 9333-9342, doi:10.1021/ic301045v.

40. Jewell, A.; Simpson, S.; Enders, A.; Zurek, E.; Sykes, C. "Magic Electret Clusters of 4-Fluorostyrene on Metal Surfaces", J. Phys. Chem. Lett., 2012, 3, 2069-2075, doi:10.1021/jz3006783.

39. 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", J. Am. Chem. Soc., 2012, 134,12708-12716, doi:10.1021/ja3042838.

38. Kunkel, D.; Simpson, S.; Nitz, J.; Rojas, G.; Zurek, E.; Routaboul, L.; Doudin, B.; Braunstein, P.; Dowben, P.; Enders, A. "Dipole Driven Bonding Schemes of Quinoid Zwitterions on Surfaces", Chem. Commun., 2012, 48, 7143-7145, doi:10.1039/c2cc32462h.

37. Hooper, J.; Zurek, E. "High Pressure Potassium Polhydrides: A Chemical Perspective", J. Phys. Chem. C, 2012, 116, 13322-13328, doi:10.1021/jp303024h.

36. Simpson, S.; Zurek, E. "Substituted Benzene Derivatives on the Cu(111) Surface ", J. Phys. Chem. C, 2012, 116, 12636-12643, doi:10.1021/jp302682n.

35. Hooper, J.; Zurek, E. "Lithium Subhydrides Under Pressure and their Superatom-Like Building Blocks", ChemPlusChem, 2012, 77, 969-972, doi:10.1002/cplu.201200130.

34. Hooper, J.; Baettig, P.; Zurek, E. "Pressure Induced Structural Transitions in KH, RbH and CsH", J. Appl. Phys., 2012, 111, 112611, doi:10.1063/1.4726210.

33. 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.

32. Rojas, G.; Simpson, S.; Chen, X.; Kunkel, D; Nitz, J.; Xiao, J.; Dowben, P. A.; Zurek, E.; Enders, A. "Surface state engineering of molecule-molecule interactions", Phys. Chem. Chem. Phys., 2012, 14, 4971-4976, doi:10.1039/C2CP40254H.

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. 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.

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.

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