Eva Zurek - Publications

Affiliations: 
Chemistry State University of New York, Buffalo, Buffalo, NY, United States 
Area:
General Chemistry, Computer Science, Physical Chemistry
Website:
http://chemistry.buffalo.edu/people/zurek/

83 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Bi T, Shamp A, Terpstra T, Hemley RJ, Zurek E. The Li-F-H ternary system at high pressures. The Journal of Chemical Physics. 154: 124709. PMID 33810644 DOI: 10.1063/5.0041490  0.76
2021 Riedel R, Seel AG, Malko D, Miller DP, Sperling BT, Choi H, Headen TF, Zurek E, Porch A, Kucernak A, Pyper NC, Edwards PP, Barrett AGM. Superalkali-Alkalide Interactions and Ion Pairing in Low-Polarity Solvents. Journal of the American Chemical Society. PMID 33660507 DOI: 10.1021/jacs.1c00115  0.6
2021 Kurzydłowski D, Derzsi M, Grochala W, Zurek E. Fluorides of silver under large compression. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33471421 DOI: 10.1002/chem.202100028  1
2017 Bi T, Miller DP, Shamp A, Zurek E. Superconducting Phases of Phosphorus Hydride Under Pressure: Stabilization by Mobile Molecular Hydrogen. Angewandte Chemie (International Ed. in English). PMID 28474853 DOI: 10.1002/anie.201701660  0.76
2016 Falls Z, Zurek E, Autschbach J. Computational prediction and analysis of the (27)Al solid-state NMR spectrum of methylaluminoxane (MAO) at variable temperatures and field strengths. Physical Chemistry Chemical Physics : Pccp. PMID 27526292 DOI: 10.1039/c6cp04260k  1
2016 Mounce AM, Yasuoka H, Koutroulakis G, Lee JA, Cho H, Gendron F, Zurek E, Scott BL, Trujillo JA, Slemmons AK, Cross JN, Thompson JD, Kozimor SA, Bauer ED, Autschbach J, et al. Nuclear Magnetic Resonance Measurements and Electronic Structure of Pu(IV) in [(Me)4N]2PuCl6. Inorganic Chemistry. PMID 27513717 DOI: 10.1021/acs.inorgchem.6b00735  1
2016 Zhang RF, Wen XD, Legut D, Fu ZH, Veprek S, Zurek E, Mao HK. Crystal Field Splitting is Limiting the Stability and Strength of Ultra-incompressible Orthorhombic Transition Metal Tetraborides. Scientific Reports. 6: 23088. PMID 26976479 DOI: 10.1038/srep23088  1
2016 Shamp A, Terpstra T, Bi T, Falls Z, Avery P, Zurek E. Decomposition Products of Phosphine Under Pressure: PH2 Stable and Superconducting? Journal of the American Chemical Society. PMID 26777416 DOI: 10.1021/jacs.5b10180  1
2016 Kunkel DA, Hooper J, Bradley B, Schlueter L, Rasmussen T, Costa P, Beniwal S, Ducharme S, Zurek E, Enders A. 2D Co-crystallization from H-bonded Organic Ferroelectrics. The Journal of Physical Chemistry Letters. PMID 26750982 DOI: 10.1021/acs.jpclett.5b02472  1
2016 Terpstra T, Hooper J, Zurek E. First principles investigation on how site preference and entropy affect the stability of (EuxM1- x)2Ge2Pb (M = Ca, Sr, Ba) polar intermetallics Canadian Journal of Chemistry. 94: 312-320. DOI: 10.1139/cjc-2015-0374  1
2016 Zurek E. Hydrides of the Alkali Metals and Alkaline Earth Metals Under Pressure Comments On Inorganic Chemistry. 1-21. DOI: 10.1080/02603594.2016.1196679  1
2016 Costa PS, Miller DP, Teeter JD, Beniwal S, Zurek E, Sinitskii A, Hooper J, Enders A. Structure and Proton-Transfer Mechanism in One-Dimensional Chains of Benzimidazoles Journal of Physical Chemistry C. 120: 5804-5809. DOI: 10.1021/acs.jpcc.6b00572  1
2016 Simpson S, Hooper J, Miller DP, Kunkel DA, Enders A, Zurek E. Modulating Bond Lengths via Backdonation: A First-Principles Investigation of a Quinonoid Zwitterion Adsorbed to Coinage Metal Surfaces Journal of Physical Chemistry C. 120: 6633-6641. DOI: 10.1021/acs.jpcc.6b00360  1
2016 Murphy CJ, Miller DP, Simpson S, Baggett A, Pronschinske A, Liriano ML, Therrien AJ, Enders A, Liu SY, Zurek E, Sykes ECH. Charge-Transfer-Induced Magic Cluster Formation of Azaborine Heterocycles on Noble Metal Surfaces Journal of Physical Chemistry C. 120: 6020-6030. DOI: 10.1021/acs.jpcc.5b11970  1
2016 Luo X, Zurek E. Crystal Structures and Electronic Properties of Single-Layer, Few-Layer, and Multilayer GeH Journal of Physical Chemistry C. 120: 793-800. DOI: 10.1021/acs.jpcc.5b11770  1
2016 Miao MS, Botana J, Zurek E, Hu T, Liu J, Yang W. Electron Counting and a Large Family of Two-Dimensional Semiconductors Chemistry of Materials. 28: 1994-1999. DOI: 10.1021/acs.chemmater.5b03557  1
2015 Shamp A, Zurek E. Superconducting High-Pressure Phases Composed of Hydrogen and Iodine. The Journal of Physical Chemistry Letters. 6: 4067-72. PMID 26722778 DOI: 10.1021/acs.jpclett.5b01839  1
2015 Shamp A, Saitta P, Zurek E. Theoretical predictions of novel potassium chloride phases under pressure. Physical Chemistry Chemical Physics : Pccp. 17: 12265-72. PMID 25891957 DOI: 10.1039/c5cp00470e  1
2015 Miller DP, Simpson S, Tymi?ska N, Zurek E. Benzene derivatives adsorbed to the Ag(111) surface: Binding sites and electronic structure. The Journal of Chemical Physics. 142: 101924. PMID 25770513 DOI: 10.1063/1.4908267  1
2015 Kunkel DA, Hooper J, Simpson S, Miller DP, Routaboul L, Braunstein P, Doudin B, Beniwal S, Dowben P, Skomski R, Zurek E, Enders A. Self-assembly of strongly dipolar molecules on metal surfaces. The Journal of Chemical Physics. 142: 101921. PMID 25770510 DOI: 10.1063/1.4907943  1
2015 Zurek E, Yao Y. Theoretical predictions of novel superconducting phases of BaGe3 stable at atmospheric and high pressures. Inorganic Chemistry. 54: 2875-84. PMID 25731906 DOI: 10.1021/ic5030235  1
2015 Simpson S, Gross MS, Olson JR, Zurek E, Aga DS. Identification of polybrominated diphenyl ether metabolites based on calculated boiling points from COSMO-RS, experimental retention times, and mass spectral fragmentation patterns. Analytical Chemistry. 87: 2299-305. PMID 25565148 DOI: 10.1021/ac504107b  1
2015 Zurek E, Grochala W. Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on. Physical Chemistry Chemical Physics : Pccp. 17: 2917-34. PMID 25427780 DOI: 10.1039/c4cp04445b  1
2015 Murphy CJ, Baggett AW, Miller DP, Simpson S, Marcinkowski MD, Mattera MFG, Pronschinske A, Therrien A, Liriano ML, Zurek E, Liu SY, Sykes ECH. Effect of BN/CC Isosterism on the Thermodynamics of Surface and Bulk Binding: 1,2-Dihydro-1,2-azaborine vs Benzene Journal of Physical Chemistry C. 119: 14624-14631. DOI: 10.1021/jp5126427  1
2015 Tymińska 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. 5: 6989-6998. DOI: 10.1021/acscatal.5b01697  1
2015 Hooper J, Kunkel DA, Zurek E, Enders A. Interplay between Hydrogen Bonding, Epitaxy, and Charge Transfer in the Self-Assembly of Croconic Acid on Au(111) and Ag(111) Journal of Physical Chemistry C. 119: 26429-26437. DOI: 10.1021/acs.jpcc.5b06589  1
2015 Falls Z, Lonie DC, Avery P, Shamp A, Zurek E. XtalOpt version r9: An open-source evolutionary algorithm for crystal structure prediction Computer Physics Communications. DOI: 10.1016/j.cpc.2015.09.018  1
2014 Seel AG, Zurek E, Ramirez-Cuesta AJ, Ryan KR, Lodge MT, Edwards PP. Low energy structural dynamics and constrained libration of Li(NH3)4, the lowest melting point metal. Chemical Communications (Cambridge, England). 50: 10778-81. PMID 24988060 DOI: 10.1039/c4cc03397c  1
2014 Beniwal S, Chen S, Kunkel DA, Hooper J, Simpson S, Zurek E, Zeng XC, Enders A. Kagome-like lattice of π-π stacked 3-hydroxyphenalenone on Cu(111). Chemical Communications (Cambridge, England). 50: 8659-62. PMID 24957918 DOI: 10.1039/c4cc03523b  1
2014 Bovino MT, Liwosz TW, Kendel NE, Miller Y, Tyminska N, Zurek E, Chemler SR. Enantioselective copper-catalyzed carboetherification of unactivated alkenes. Angewandte Chemie (International Ed. in English). 53: 6383-7. PMID 24798697 DOI: 10.1002/anie.201402462  1
2014 Dannenhoffer A, Baker J, Pantano N, Stachowski J, Zemla D, Swanson W, Zurek E, Szczepankiewicz S, Kozik M. Dimerization of cobalt-substituted Keggin phosphotungstate, [PW11O39Co(X)]5-, in nonpolar solvents Journal of Coordination Chemistry. 67: 2830-2842. DOI: 10.1080/00958972.2014.956664  1
2014 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. 47: 8556-8569. DOI: 10.1021/ma501892v  1
2014 Hooper J, Terpstra T, Shamp A, Zurek E. Composition and constitution of compressed strontium polyhydrides Journal of Physical Chemistry C. 118: 6433-6447. DOI: 10.1021/jp4125342  1
2014 Pritchard BP, Simpson S, Zurek E, Autschbach J. Computation of chemical shifts for paramagnetic molecules: A laboratory experiment for the undergraduate curriculum Journal of Chemical Education. 91: 1058-1063. DOI: 10.1021/ed400902c  1
2014 Hooper J, Kunkel DA, Simpson S, Beniwal S, Enders A, Zurek E. Chiral surface networks of 3-HPLN - A molecular analog of rounded triangle assembly Surface Science. 629: 65-74. DOI: 10.1016/j.susc.2014.04.015  1
2013 Wach A, Chen J, Falls Z, Lonie D, Mojica ER, Aga D, Autschbach J, Zurek E. Determination of the structures of molecularly imprinted polymers and xerogels using an automated stochastic approach. Analytical Chemistry. 85: 8577-84. PMID 23927764 DOI: 10.1021/ac402004z  1
2013 Lonie DC, Hooper J, Altintas B, Zurek E. Metallization of magnesium polyhydrides under pressure Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/PhysRevB.87.054107  1
2013 Kunkel DA, Hooper J, Simpson S, Rojas GA, Ducharme S, Usher T, Zurek E, Enders A. Proton transfer in surface-stabilized chiral motifs of croconic acid Physical Review B - Condensed Matter and Materials Physics. 87. DOI: 10.1103/PhysRevB.87.041402  1
2013 Kunkel DA, Hooper J, Simpson S, Beniwal S, Morrow KL, Smith DC, Cousins K, Ducharme S, Zurek E, Enders A. Rhodizonic acid on noble metals: Surface reactivity and coordination chemistry Journal of Physical Chemistry Letters. 4: 3413-3419. DOI: 10.1021/jz4016124  1
2013 Simpson S, Kunkel DA, Hooper J, Nitz J, Dowben PA, Routaboul L, Braunstein P, Doudin B, Enders A, Zurek E. Coverage-dependent interactions at the organics-metal interface: Quinonoid zwitterions on Au(111) Journal of Physical Chemistry C. 117: 16406-16415. DOI: 10.1021/jp403384h  1
2013 Hooper J, Altintas B, Shamp A, Zurek E. Polyhydrides of the alkaline earth metals: A look at the extremes under pressure Journal of Physical Chemistry C. 117: 2982-2992. DOI: 10.1021/jp311571n  1
2013 Simpson S, Van Fleet A, Zurek E. A computational investigation of a molecular switch Journal of Chemical Education. 90: 1528-1532. DOI: 10.1021/ed400278x  1
2013 Simpson S, Autschbach J, Zurek E. Computational modeling of the optical rotation of amino acids: An 'in silico' experiment for physical chemistry Journal of Chemical Education. 90: 656-660. DOI: 10.1021/ed300680g  1
2013 Simpson S, Lonie DC, Chen J, Zurek E. A computational experiment on single-walled carbon nanotubes Journal of Chemical Education. 90: 651-655. DOI: 10.1021/ed3006067  1
2012 Shamp A, Hooper J, Zurek E. Compressed cesium polyhydrides: Cs+ sublattices and H3(-) three-connected nets. Inorganic Chemistry. 51: 9333-42. PMID 22897718 DOI: 10.1021/ic301045v  1
2012 Hanwell MD, Curtis DE, Lonie DC, Vandermeersch T, Zurek E, Hutchison GR. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform. Journal of Cheminformatics. 4: 17. PMID 22889332 DOI: 10.1186/1758-2946-4-17  1
2012 Kunkel DA, Simpson S, Nitz J, Rojas GA, Zurek E, Routaboul L, Doudin B, Braunstein P, Dowben PA, Enders A. Dipole driven bonding schemes of quinonoid zwitterions on surfaces. Chemical Communications (Cambridge, England). 48: 7143-5. PMID 22692103 DOI: 10.1039/c2cc32462h  1
2012 Rojas G, Simpson S, Chen X, Kunkel DA, Nitz J, Xiao J, Dowben PA, Zurek E, Enders A. Surface state engineering of molecule-molecule interactions. Physical Chemistry Chemical Physics : Pccp. 14: 4971-6. PMID 22395096 DOI: 10.1039/c2cp40254h  1
2012 Hooper J, Zurek E. Rubidium polyhydrides under pressure: emergence of the linear H3(-) species. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 5013-21. PMID 22392860 DOI: 10.1002/chem.201103205  1
2012 Hooper J, Baettig P, Zurek E. Pressure induced structural transitions in KH, RbH, and CsH Journal of Applied Physics. 111. DOI: 10.1063/1.4726210  1
2012 Jewell AD, Simpson SM, Enders A, Zurek E, Sykes ECH. Magic electret clusters of 4-fluorostyrene on metal surfaces Journal of Physical Chemistry Letters. 3: 2069-2075. DOI: 10.1021/jz3006783  1
2012 Hooper J, Zurek E. High pressure potassium polyhydrides: A chemical perspective Journal of Physical Chemistry C. 116: 13322-13328. DOI: 10.1021/jp303024h  1
2012 Simpson S, Zurek E. Substituted benzene derivatives on the Cu(111) surface Journal of Physical Chemistry C. 116: 12636-12643. DOI: 10.1021/jp302682n  1
2012 Suen NT, 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 Journal of the American Chemical Society. 134: 12708-12716. DOI: 10.1021/ja3042838  1
2012 Lonie DC, Zurek E. Identifying duplicate crystal structures: XtalComp, an open-source solution Computer Physics Communications. 183: 690-697. DOI: 10.1016/j.cpc.2011.11.007  1
2012 Hooper J, Zurek E. Lithium subhydrides under pressure and their superatom-like building blocks Chempluschem. 77: 969-972. DOI: 10.1002/cplu.201200130  1
2011 Baettig P, Zurek E. Pressure-stabilized sodium polyhydrides: NaH(n) (n>1). Physical Review Letters. 106: 237002. PMID 21770539 DOI: 10.1103/PhysRevLett.106.237002  1
2011 Zurek E. Alkali metals in ethylenediamine: a computational study of the optical absorption spectra and NMR parameters of [M(en)3(δ+)·M(δ-)] ion pairs. Journal of the American Chemical Society. 133: 4829-39. PMID 21366240 DOI: 10.1021/ja1085244  1
2011 Zurek E, Wen XD, Hoffmann R. (Barely) solid Li(NH3)4: the electronics of an expanded metal. Journal of the American Chemical Society. 133: 3535-47. PMID 21341645 DOI: 10.1021/ja109397k  1
2011 Lonie DC, Zurek E. XtalOpt version r7: An open-source evolutionary algorithm for crystal structure prediction Computer Physics Communications. 182: 2305-2306. DOI: 10.1016/j.cpc.2011.06.003  1
2011 Lonie DC, Zurek E. XtalOpt: An open-source evolutionary algorithm for crystal structure prediction Computer Physics Communications. 182: 372-387. DOI: 10.1016/j.cpc.2010.07.048  1
2011 Zurek E, Autschbach J. Density functional calculations of NMR chemical shifts in carbon nanotubes Rsc Theoretical and Computational Chemistry Series. 279-306.  1
2010 Zurek E, Jepsen O, Andersen OK. Searching for the interlayer band and unravelling the bonding in beta-ThSi(2) and alpha-ThSi(2) with NMTO Wannier-like functions. Inorganic Chemistry. 49: 1384-96. PMID 20067284 DOI: 10.1021/ic9014515  1
2009 Zurek E, Edwards PP, Hoffmann R. A molecular perspective on lithium-ammonia solutions. Angewandte Chemie (International Ed. in English). 48: 8198-232. PMID 19821473 DOI: 10.1002/anie.200900373  1
2009 Zurek E, Hoffmann R, Ashcroft NW, Oganov AR, Lyakhov AO. A little bit of lithium does a lot for hydrogen. Proceedings of the National Academy of Sciences of the United States of America. 106: 17640-3. PMID 19805046 DOI: 10.1073/pnas.0908262106  1
2009 Zurek E, Pickard CJ, Autschbach J. A density functional study of the 13C NMR chemical shifts in fluorinated single-walled carbon nanotubes. The Journal of Physical Chemistry. A. 113: 4117-24. PMID 19239235 DOI: 10.1021/jp810523x  1
2009 Zurek E, Autschbach J. NMR computations for carbon nanotubes from first principles: Present status and future directions International Journal of Quantum Chemistry. 109: 3343-3367. DOI: 10.1002/qua.22211  1
2008 Zurek E, Autschbach J, Malinowski N, Enders A, Kern K. Experimental and theoretical investigations of the thermodynamic stability of Ba-c(60) and K-C(60) compound clusters. Acs Nano. 2: 1000-14. PMID 19206498 DOI: 10.1021/nn800022d  1
2008 Zurek E, Pickard CJ, Autschbach J. Determining the diameter of functionalized single-walled carbon nanotubes with13C NMR: A theoretical study Journal of Physical Chemistry C. 112: 9267-9271. DOI: 10.1021/jp800873c  1
2007 Zurek E, Pickard CJ, Autschbach J. A density functional study of the 13C NMR chemical shifts in functionalized single-walled carbon nanotubes. Journal of the American Chemical Society. 129: 4430-9. PMID 17371025 DOI: 10.1021/ja069110h  1
2007 Zurek E, Autschbach J. Density functional studies of the 13C NMR chemical shifts in single - Walled carbon nanotubes Aip Conference Proceedings. 963: 1425-1428. DOI: 10.1063/1.2836022  1
2007 Zurek E, Autschbach J, Andersen OK. Downfolding and N-ization of basis sets of Slater type orbitals Aip Conference Proceedings. 963: 1421-1424. DOI: 10.1063/1.2836021  1
2006 Zurek E, Pickard CJ, Walczak B, Autschbach J. Density functional study of the 13C NMR chemical shifts in small-to-medium-diameter infinite single-walled carbon nanotubes. The Journal of Physical Chemistry. A. 110: 11995-2004. PMID 17064188 DOI: 10.1021/jp064540f  1
2006 Enders A, Malinowski N, Ievlev D, Zurek E, Autschbach J, Kern K. Magic alkali-fullerene compound clusters of extreme thermal stability Journal of Chemical Physics. 125. DOI: 10.1063/1.2400027  1
2005 Zurek E, Jepsen O, Andersen OK. Muffin-tin orbital Wannier-like functions for insulators and metals. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 6: 1934-42. PMID 16144010 DOI: 10.1002/cphc.200500133  1
2004 Zurek E, Autschbach J. Density functional calculations of the 13C NMR chemical shifts in (9,0) single-walled carbon nanotubes. Journal of the American Chemical Society. 126: 13079-88. PMID 15469306 DOI: 10.1021/ja047941m  1
2004 Zurek E, Ziegler T. Theoretical studies of the structure and function of MAO (methylaluminoxane) Progress in Polymer Science (Oxford). 29: 107-148. DOI: 10.1016/j.progpolymsci.2003.10.003  1
2003 Autschbach J, Zurek E. Relativistic density-functional computations of the chemical shift of 129Xe in XeΓ60 Journal of Physical Chemistry A. 107: 4967-4972. DOI: 10.1021/jp0346559  1
2003 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. 124: 93-109.  1
2002 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. 21: 2444-2453. DOI: 10.1021/om011057c  1
2002 Zurek E, Ziegler T. Toward the identification of dormant and active species in MAO (methylaluminoxane)-activated, dimethylzirconocene-catalyzed olefin polymerization Organometallics. 21: 83-92. DOI: 10.1021/om010812j  1
2001 Zurek E, Ziegler T. A combined quantum mechanical and statistical mechanical study of the equilibrium of trimethylaluminum (TMA) and oligomers of (AIOCH3)n found in methylaluminoxane (MAO) solution Inorganic Chemistry. 40: 3279-3292. PMID 11421671 DOI: 10.1021/ic001444z  1
2001 Zurek E, Woo TK, Firman TK, 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. Inorganic Chemistry. 40: 361-70. PMID 11170544 DOI: 10.1021/ic000845b  1
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