Publications

Publications and Conference Presentations

See also our Google Scholar Publons / ResearcherID / Web of Science profiles for articles that have been published and indexed.

Journal articles and book contributions

[160]   Wang, X.; Proserpio, D. M.; Oses, C.; Toher, C.; Curtarolo, S.; Zurek, E., ‘The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure’, submitted 2022.

[159]   Yang, H. J.; Redington, M.; Miller, D. P.; Zurek, E.; Kim, M.; Yoo, C. S.; Lim, S. Y.; Cheong, H.; Chae, S. E.; Ahn, D.; Hur, N. H., ‘New hydrogen-bearing ruthenium oxide for low-temperature hydrogenation catalysis’, submitted 2022.

[158]   Cao, R.; Rossdeutcher, R.; Shen, Y.; Miller, D. P.; Zhong, Y.; Wu, X.; Zurek, E.; Szyperski, T.; Shao, Z.; Gong, B., ‘Anion-binding aromatic pentaamide macrocycles: Synthesis, high-affinity binding, transmembrane transport, and catalysis’, submitted 2022.

[157]   Schunke, C.; Miller, D. P.; Zurek, E.; Morgenstern, K., ‘Halogen and structure sensitivity of halobenzene adsorption on copper surfaces’, Phys. Chem. Chem. Phys. 2022, 24, 4485–4492.
URL https://doi.org/10.1039/D1CP05660C

[156]   Geng, N.; Bi, T.; Zurek, E., ‘Structural Diversity and Superconductivity in S-P-H Ternary Hydrides Under Pressure’, submitted 2021.

[155]   Hilleke, K. P.; Bi, T.; Zurek, E., ‘Materials under high pressure: A chemical perspective’, submitted 2021.

[154]   Zhang, S.; Morales, M. A.; Jeanloz, R.; Millot, M.; Hu, S. X.; Zurek, E., ‘Nature of the bonded-to-atomic transition in liquid silica to TPa pressures’, J. Appl. Phys. 131, 071101.
URL https://doi.org/10.1063/5.0081293

[153]    Breeman, B.; Tiglias, A. T.; Mancuso, J.; Zurek, E.; Miller, D. P.; Velarde, L., ‘Insight into the Adsorption Structure of TIPS-Pentacene on Noble Metal Surfaces’, J. Phys. Chem. C 2022, 126, 2689–2698.
URL https://doi.org/10.1021/acs.jpcc.1c10283

[152]   Hilleke, K. P.; Zurek, E., ‘Tuning Chemical Precompression: Theoretical Design and Crystal Chemistry of Novel Hydrides in the Quest for Warm and Light Superconductivity at Ambient Pressures’, J. Appl. Phys. 2022.

[151]   Kumar, G. S.; Racioppi, S.; Zurek, E.; Lin, Q., ‘Superfast tetrazole-BCN cycloaddition reaction for bioorthogonal protein labelling in live cells’, J. Am. Chem. Soc. 2022, 144, 57–62.
URL https://doi.org/10.1021/jacs.1c10354

[150]   Wang, X.; Bi, T.; Hilleke, K. P.; Lamichhane, A.; Hemley, R. J.; Zurek, E., ‘A Little Bit of Carbon Can do a Lot for Superconductivity in H3S’, 2021.
submitted

[149]   Sobiech, T. A.; Zhong, Y.; Sanchez B, L. S.; Kauffmann, B.; McGrath, J. K.; Scalzo, C.; Miller, D. P.; Huc, I.; Zurek, E.; Ferrand, Y.; Gong, B., ‘Stable pseudo[3]rotaxanes with strong positive binding cooperativity based on shape-persistent aromatic oligoamide macrocycles’, Chem. Commun. 2021, 57, 11645–11648.
URL https://doi.org/10.1039/d1cc05193h

[148]   Bertram, C.; Miller, D. P.; Schunke, C.; Kemeny, I.; Kimura, M. W.; Bovensiepen, U.; Zurek, E.; Morgenstern, K., ‘Interplay of halogen and weak hydrogen bonds in the formation of magic nanoclusters on surfaces’, J. Phys. Chem. C 2022, 126, 588–596.
URL https://doi.org/10.1021/acs.jpcc.1c08045

[147]    Berhane, I.; Burde, A. S.; Kennedy-Ellis, J.; Zurek, E.; Chemler, S., ‘Copper-catalyzed enantioselective alkene carboetherification for the synthesis of saturated six-membered cyclic ethers’, Chem. Commun. 2021, 57, 10099–10102.
URL https://doi.org/10.1039/d1cc03515k

[146]   Yu, X.; Zhou, T.; Zhao, Y.; Lu, F.; Zhang, X.; Liu, G.; Gou, H.; Zurek, E.; Luo, X., ‘Surface magnetism in pristine α rhombohedral boron and intersurface exchange coupling mechanism of boron icosahedra’, J. Phys. Chem. Lett. 2021, 12, 6812–6817.
URL https://doi.org/10.1021/acs.jpclett.1c01860

[145]   Yang, Q.; Lin, J.; Li, F.; Zhang, J.; Zurek, E.; Yang, G., ‘Pressure-induced yttrium oxides with unconventional stoichiometries and novel properties’, Phys. Rev. Materials 2021, 5, 044802 (1–7).
URL https://doi.org/10.1103/PhysRevMaterials.5.044802

[144]   Sun, X.; Zhong, Y.; Li, Y.; Miller, D. P.; Buttan, S.; Wu, X.; Zhang, Y.; Tang, Q.; Tan, H.; Liu, R.; Zhu, J.; Zurek, E.; Lu, Z. L.; Gong, B., ‘Reliable Folding of Hybrid Tetrapeptides into Short beta-Hairpins’, Chin. Chem. Lett. 2021.
URL https://doi.org/10.1016/j.cclet.2021.06.019

[143]   Hilleke, K. P.; Ogitsu, T.; Zhang, S.; Zurek, E., ‘Structural Motifs and Bonding in Two Families of Boron Structures Predicted at Megabar Pressures’, Phys. Rev. Materials 2021, 5, 053605.
URL https://doi.org/10.1103/PhysRevMaterials.5.053605

[142]   Kurzydlowski, D.; Derzsi, M.; Zurek, E.; Grochala, W., ‘Fluorides of silver under large compression’, Chem. Eur. J. 2021, 27, 5536–5545.
URL https://doi.org/10.1002/chem.202100028

[141]   Bi, T.; Shamp, A.; Terpstra, T.; Hemley, R. J.; Zurek, E., ‘The Li-F-H ternary system at high pressures’, J. Chem. Phys. 2021, 154, 124709 (1–11).
URL https://doi.org/10.1063/5.0041490

[140]   Swanson, W. B.; Tabaczynski, D.; Lis, D.; Zurek, E.; Kozik, M., ‘Direct experimental 31P 2D DOSY NMR evidence for oligomerization of transition-metal substituted polyoxotungstates in nonpolar solvents’, Polyhedron 2021, 204, 115174.
URL https://doi.org/10.1016/j.poly.2021.115174

[139]   Pickett, W.; Eremets, M.; Heil, C.; Hemley, R.; Pierleoni, C.; Dias, R.; Amsler, M.; Ma, Y.; Kolmogorov, A.; Oganov, A.; Pickard, C. J.; Bi, T.; Gross, H.; Errea, I.; Arita, R.; Margine, R.; Gonnelli, R.; Valenti, R.; Xie, S.; Boeri, L.; Hirschfeld, P.; Hennig, R.; Profeta, G.; Sanna, A.; Zurek, E., ‘The 2021 room-temperature superconductivity roadmap’, J. Phys. Condens. Mat. 2021.
submitted
URL https://doi.org/10.1088/1361-648x/ac2864

[138]   Snider, E.; Dasenbrock-Gammon, N.; McBride, R.; Wang, X.; Meyers, N.; Lawler, K. V.; Zurek, E.; Salamat, A.; Dias, R. P., ‘Synthesis of yttrium superhydride superconductor with a transition temperature up to 262 K by catalytic hydrogenation at high pressures’, Phys. Rev. Lett. 2021, 126, 117003 (1–6).
URL https://doi.org/10.1103/PhysRevLett.126.117003

[137]   Falls, Z.; Avery, P.; Wang, X.; Hilleke, K. P.; Zurek, E., ‘The XtalOpt evolutionary algorithm for crystal structure prediction’, J. Phys. Chem. C 2021, 125, 1601–1620.
URL https://doi.org/10.1021/acs.jpcc.0c09531

[136]   Riedel, R.; Seel, A. G.; Malko, D.; Miller, D. P.; Sperling, B. T.; Choi, H.; Headen, T. F.; Zurek, E.; Porch, A.; Kucernak, A.; Pyper, N. C.; Edwards, P. P.; Barrett, A. G. M., ‘Superalkali-alkalide interactions and ion pairing in low-polarity solvents’, J. Am. Chem. Soc. 2021, 143, 3934–3943.
URL https://doi.org/10.1021/jacs.1c00115

[135]   Yan, Y.; Bi, T.; Geng, N.; Wang, X.; Zurek, E., ‘A metastable CaSH3 phase composed of HS honeycomb sheets that is superconducting under pressure’, J. Phys. Chem. Lett. 2020, 11, 9629–9636.
URL https://doi.org/10.1021/acs.jpclett.0c02299

[134]   Cai, W.; Lin, W.; Yan, Y.; Hilleke, K. P.; Coles, J.; Bao, J. K.; Xu, J.; Zhang, D.; Chung, D. Y.; Kanatzidis, M. G.; Zurek, E.; Deemyad, S., ‘Pressure-induced superconductivity in the wide band gap semiconductor Cu2Br2Se6 with a robust framework’, Chem. Mater. 2020, 32, 6237–6246.
URL https://doi.org/10.1021/acs.chemmater.0c02151

[133]   Cui, X.; Hilleke, K. P.; Wang, X.; Lu, M.; Zhang, M.; Zurek, E.; Li, W.; Zhang, D.; Yan, Y.; Bi, T., ‘RbB3Si3: An alkali metal borosilicide that is metastable and superconducting at 1 atm’, J. Phys. Chem. C 2020, 124, 14826–14831.
URL https://doi.org/10.1021/acs.jpcc.0c04617

[132]   Du, Y.; Li, W.; Zurek, E.; Gao, L.; Cui, X.; Zhang, M.; Liu, H.; Tian, Y.; Zhang, S.; Zhang, D., ‘Predicted CsSi compound: A promising material for photovoltaic applications’, Phys. Chem. Chem. Phys. 2020, 22, 11578–11582.
URL https://doi.org/10.1039/D0CP01440K

[131]   Zhong, Y.; Tang, Q.; Miller, D. P.; Zurek, E.; Liu, R.; Lu, Z. L.; Gong, B., ‘Major Factors for the Persistent Folding of Hybrid α, β, γ-Hybrid Peptides into Hairpins’, Front. Chem. 2020, 8, 530083.
URL https://doi.org/10.3389/fchem.2020.530083

[130]    Cui, W.; Bi, T.; Shi, J.; Li, Y.; Liu, H.; Zurek, E.; Hemley, R. J., ‘Route to high-Tc superconductivity via CH4-intercalated H3S hydride perovskites’, Phys. Rev. B 2020, 101, 134504 (1–5).
URL https://doi.org/10.1103/PhysRevB.101.134504

[129]   Bi, T.; Zurek, E., ‘Electronic Structure and Superconductivity of Compressed Metal Tetrahydrides’, Chem. Eur. J. 2021, 27, 14848–14870.
URL https://doi.org/10.1002/chem.202102679

[128]   Tang, Q.; Zhong, Y.; Miller, D. P.; Liu, R.; Zurek, E.; Lu, Z. L.; Gong, B., ‘Reverse Turn Foldamers: An Expanded β-Turn Motif Reinforced by Double Hydrogen Bonds’, Org. Lett. 2020, 22, 1003–1007.
URL https://dx.doi.org/10.1021/acs.orglett.9b04547

[127]   Miao, M.; Sun, Y.; Zurek, E.; Lin, H., ‘Chemistry under high pressure’, Nat. Rev. Chem. 2020, 508-527, 4.
URL https://doi.org/10.1038/s41570-020-0213-0

[126]   Kou, C.; Tian, Y.; Zhang, M.; Zurek, E.; Qu, X.; Wang, X.; Yin, K.; Yan, Y.; Gao, L.; Lu, M.; Yang, W., ‘M-graphene: A metastable two-dimensional carbon allotrope’, 2D Mater. 2020, 7, 025047 (1–7).
URL https://doi.org/10.1088/2053-1583/ab7977

[125]   Hu, Y.; Adhikari, D.; Tan, A.; Dong, X.; Zhu, T.; Wang, X.; Huang, Y.; Mitchell, T.; Yao, Z.; Dasenbrock-Gammon, N.; Snider, E.; Dias, R. P.; Huang, C.; Kim, R.; Neuhart, I.; Ali, A. H.; Zhang, J.; Bechtel, H. A.; Martin, M. C.; Gilbert Corder, S. N.; Hu, F.; Li, Z.; Armstrong, J. N.; Wang, J.; Liu, M.; Benedict, J.; Zurek, E.; Sambandamurthy, G.; Grossmann, J. C.; Zhang, P.; Ren, S., ‘Laser-Induced Cooperative Transition in Molecular Electronic Crystal’, Adv. Mater. 2021, 33, 2103000.
URL https://doi.org/10.1002/adma.202103000

[124]   Wang, Q.; Zhong, Y.; Miller, D.; Lu, X.; Tang, Q.; Lu, Z. L.; Zurek, E.; Liu, R.; Gong, B., ‘Self-Assembly and Molecular Recognition in Water: Tubular Stacking and Guest-Templated Discrete Assembly of Water-Soluble, Shape-Persistent Macrocycles’, J. Am. Chem. Soc. 2020, 2915-2924, 142.
URL https://dx.doi.org/10.1021/jacs.9b11536

[123]   Zhao, L.; Liu, W.; Yi, W.; Hu, T.; Khodagholian, D.; Gu, F.; Lin, H.; Zurek, E.; Zheng, Y.; Miao, M., ‘Nano-makisu: Highly anisotropic two-dimensional carbon allotropes made by weaving together nanotubes’, Nanoscale 2020, 12, 347–355.
URL https://doi.org/10.1039/c9nr08069d

[122]   Selvakumar, J.; Simpson, S. M.; Zurek, E.; Arumugam, K., ‘An Electrochemically Controlled Release of NHCs Using Iron Bis(dithiolene) N-heterocyclic Carbene Adducts’, Inorg. Chem. Front. 2021, 8, 59–71.
URL https://doi.org/10.1039/D0QI00638F

[121]   Geng, N.; Bi, T.; Zarifi, N.; Yan, Y.; Zurek, E., ‘A First-principles exploration of NaxSy binary phases at 1 atm and under pressure’, Crystals 2019, 9, 441 (1–17).
URL https://doi.org/10.3390/cryst9090441

[120]    Sperling, J. M.; Warzecha, E. J.; Celis-Barros, C.; Sergentu, D.-C.; Wang, X.; Klamm, B. E.; Windorff, C. J.; Gaiser, A. N.; White, F. D.; Beery, D. A.; Chemey, A. T.; Whitefoot, M. A.; Long, B. N.; Hanson, K.; Kögerler, P.; Speldrich, M.; Zurek, E.; Autschbach, J.; Albrecht-Schönzart, T. E., ‘Compression of curium pyrrolidine-dithiocarbamate enhances covalency’, Nature 2020, 583, 396–399.
URL https://doi.org/10.1038/s41586-020-2479-2

[119]   Miller, D. P.; Phillips, A.; Ludowieg, H.; Swihart, S.; Autschbach, J.; Zurek, E., ‘The computational design of two-dimensional materials’, J. Chem. Educ. 2019, 96, 2308–2314.
URL https://doi.org/10.1021/acs.jchemed.9b00485

[118]   Avery, P.; Wang, X.; Oses, C.; Gossett, E.; Proserpio, D.; Toher, C.; Curtarolo, S.; Zurek, E., ‘Predicting Superhard Materials via a Machine Learning Informed Evolutionary Structure Search’, npj Comput. Mater. 2019, 5, 89 (1–11).
URL https://doi.org/10.1038/s41524-019-0226-8

[117]   Zhang, Y.; Zhong, Y.; Connor, A. L.; Miller, D. P.; Cao, R.; Shen, J.; Song, B.; Baker, E. S.; Tang, Q.; Pulavarti, S. V. S. R. K.; Liu, R.; Wang, Q.; Lu, Z. L.; Szyperski, T.; Zeng, H.; Li, X.; Smith, R. D.; Zurek, E.; Zhu, J.; Gong, B., ‘Folding and assembly of short α, β, γ-hybrid peptides: Minor variations in sequence and drastic differences in higher-level structures’, J. Am. Chem. Soc. 2019, 14239-14248, 141.
URL https://doi.org/10.1021/jacs.9b06094

[116]   Zurek, E.; Bi, T., ‘High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective’, J. Chem. Phys. 2019, 150, 050901 (1–13).
URL https://doi.org/10.1063/1.5079225

[115]   Zurek, E., ‘Pushing Towards Room-Temperature Superconductivity’, Physics 2019, 12, 1.
URL https://doi.org/10.1103/physics.12.1

[114]   Li, W.; Lu, M.; Zurek, E.; Xu, X.; Chen, L.; Zhang, M.; Gao, L.; Zhong, X.; Li, J.; Zhou, X.; Liu, W., ‘Crystal Structures of Silicon-Rich Lithium Silicides at High Pressure’, Phys. Lett. A 2019, 383, 1047–1051.
URL https://doi.org/10.1016/j.physleta.2018.12.022

[113]   Avery, P.; Toher, C.; Curtarolo, S.; Zurek, E., ‘XtalOpt version r12: An open-source evolutionary algorithm for crystal structure prediction’, Comput. Phys. Commun. 2019, 237, 274–275.
URL https://doi.org/10.1016/j.cpc.2018.11.016

[112]   Liu, W.; Zhao, L.; Zurek, E.; Xia, J.; Zheng, Y.; Lin, H.; Liu, J.; Miao, M., ‘Building egg-tray-shaped graphenes that have superior mechanical strength and band gap’, npj Comput. Mater. 2019, 5, 71 (1–8).
URL https://doi.org/10.1038/s41524-019-0211-2

[111]   Zarifi, N.; Bi, T.; Liu, H.; Zurek, E., ‘Crystal Structures and Properties of Iron Hydrides at High Pressure’, J. Phys. Chem. C 2018, 122, 24262–24269.
URL https://doi.org/10.1021/acs.jpcc.8b06934

[110]   Borges-Munoz, A. C.; Miller, D. P.; Zurek, E.; Colon, L., ‘Silanization of superficially porous silica particles with p-aminophenyltrimethoxysilane’, Microchem. J. 2019, 147, 263–268.
URL https://doi.org/10.1016/j.microc.2019.02.013

[109]   Fu, Z. H.; Bi, T. G.; Zhang, S. H.; Chen, S.; Zurek, E.; Legut, D.; German, T. C.; Lookman, T.; Zhang, R. F., ‘Anchoring Effect of Distorted Octahedra on the Stability and Strength of Platinum Metal Pernitrides’, Phys. Rev. Mater. 2019, 3, 013603 (1–8).
URL https://doi.org/10.1103/physrevmaterials.3.013603

[108]   Bi, T.; Zarifi, N.; Terpstra, T.; Zurek, E., ‘The search for superconductivity in high pressure hydrides’, in Reedijk, J. (editor), ‘Reference module in chemistry, molecular sciences and chemical engineering’, Elsevier, Waltham, MA, 2019, 1–36.
URL https://doi.org/10.1016/b978-0-12-409547-2.11435-0

[107]   Gaffney, J. A.; Hu, S. X.; Arnault, P.; Becker, A.; Benedict, L. X.; Boehly, T. R.; Celliers, P. M.; Ceperley, D. M.; Certik, O.; Clerouin, J.; Collins, G. W.; Collins, L. A.; Danel, J. F.; Desbiens, N.; Dharma-wardana, M. W. C.; Ding, Y. H.; Fernandez-Panella, A.; Gregor, M.; Grabowski, P.; Hamel, S.; Hansen, S.; Harbour, L.; He, X. T.; Johnson, D. D.; Kang, W.; Karasiev, V. V.; Kazandjian, L.; Knudson, M.; Ogitsu, T.; Pierleoni, C.; Piron, R.; Redmer, R.; Robert, G.; Saumon, D.; Shamp, A.; Sjostrom, T.; Smirnov, A.; Starrett, C. E.; Sterne, P. A.; Wardlow, A.; Whitley, H. D.; Wilson, B.; Zhang, P.; Zurek, E., ‘A Review of Equation-of-State Models for Inertial Confinement Fusion Materials’, High Energ. Dens. Phys. 2018, 28, 7–24.
URL https://doi.org/10.1016/j.hedp.2018.08.001

[106]   Mishra, A. K.; Muramatsu, T.; Liu, H.; Geballe, Z. M.; Somayazulu, M.; Ahart, M.; Baldini, M.; Meng, Y.; Zurek, E.; Hemley, R. J., ‘New calcium hydrides with mixed atomic and molecular hydrogen’, J. Phys. Chem. C 2018, 122, 19370–19378.
URL https://doi.org/10.1021/acs.jpcc.8b05030

[105]   Bennett, J. A.; Miller, D. P.; Simpson, S. M.; Zurek, E., ‘Electrochemical Atomic Force Microscopy and First-Principles Calculations of Ferriprotoporphyrin Adsorption and Polymerization’, Langmuir 2018, 34, 11335–11346.
URL https://doi.org/10.1021/acs.langmuir.8b02059

[104]   Toher, C.; Oses, C.; Hicks, D.; Gossett, E.; Rose, F.; Nath, P.; Usanmaz, D.; Ford, D. C.; Perim, E.; Calderon, C. E.; Plata, J. J.; Lederer, Y.; Jahnatek, M.; Setyawan, W.; Wang, S.; Xue, J.; Rasch, K.; Chepulskii, R. V.; Taylor, R. H.; Gomez, G.; Shi, H.; Supka, A. R.; Al Orabi, R. A. R.; Gopal, P.; Cerasoli, F. T.; Liyanage, L.; Wang, H.; Siloi, I.; Agapito, L. A.; Syshadham, C.; Hart, G. L.; Carrete, J.; Legrain, F.; Mingo, N.; Zurek, E.; Isayev, O.; Tropsha, A.; Sanvito, S.; Hanson, R. M.; Takeuchi, I.; Mehl, M. J.; Kolmogorov, A. N.; Yang, K.; D’Amico, P.; Calzolari, A.; Costa, M.; De Gennaro, R.; Nardelli, M. B.; Fornari, M.; Levy, O.; Curtarolo, S., ‘The AFLOW Fleet for Materials Discovery’, in Andreoni, W.; Yip, S. (editors), ‘Handbook of Materials Modeling. Volume 1 Methods: Theory and Modeling’, Vol. 1, Springer, Cham, Switzerland, 2018, 1–28.
URL https://doi.org/10.1007/978-3-319-42913-7˙63-1

[103]   Gossett, E.; Toher, C.; Oses, C.; Isayev, O.; Legrain, F.; Rose, F.; Zurek, E.; Carrete, J.; Mingo, N.; Tropsha, A.; Curtarolo, S., ‘AFLOW-ML: A RESTful API for machine-learning predictions of materials properties’, Comput. Mater. Sci. 2018, 152, 134–145.
URL https://doi.org/10.1016/j.commatsci.2018.03.075

[102]   Zarifi, N.; Liu, H.; Tse, J. S.; Zurek, E., ‘Crystal structures and electronic properties of Xe-Cl compounds at high pressure’, J. Phys. Chem. C 2018, 122, 2941–2950.
URL https://doi.org/10.1021/acs.jpcc.7b10810

[101]   Shelton, H.; Bi, T.; Zurek, E.; Smith, J.; Dera, P., ‘The Ideal Crystal Structure of Cristobalite X-I: A Bridge in SiO2 Densification’, J. Phys. Chem. C 2018, 122, 17437–17446.
URL https://doi.org/10.1021/acs.jpcc.8b04282

[100]   Avery, P.; Falls, Z.; Zurek, E., ‘XtalOpt version r11: An open-source evolutionary algorithm for crystal structure prediction’, Comput. Phys. Commun. 2018, 222, 418–419.
URL https://doi.org/10.1016/j.cpc.2017.09.011

[99]    Ye, X.; Zarifi, N.; Zurek, E.; Hoffmann, R.; Ashcroft, N., ‘High hydrides of scandium under pressure: potential superconductors’, J. Phys. Chem. C 2018, 122, 6298–6309.
URL https://doi.org/10.1021/acs.jpcc.7b12124

[98]    Liu, Z.; Botana, J.; Hermann, A.; Zurek, E.; Yan, D.; Lin, H.; Miao, M., ‘Reactivity of He with ionic compounds under high pressure’, Nat. Commun. 2018, 9, 951.
URL https://doi.org/10.1038/s41467-018-03284-y

[97]    Avery, P.; Ludowieg, H.; Autschbach, J.; Zurek, E., ‘Extended Hückel calculations on solids using the Avogadro molecular editor and visualizer’, J. Chem. Educ. 2018, 95, 331–337.
URL https://doi.org/10.1021/acs.jchemed.7b00698

[96]     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.
URL https://doi.org/10.1039/c6cc08006e

[95]    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.
URL https://doi.org/10.1021/acs.jpclett.7b01367

[94]    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., ‘Locking and unlocking the molecular spin cross-over transition’, Adv. Mater. 2017, 1702257.
URL https://doi.org/10.1002/adma.201702257

[93]    Hu, T.; Connor, A.; Miller, D. P.; Wang, X.; Pei, Q.; Liu, R.; He, L.; Zheng, C.; Zurek, Z. L. E.; Lu; Gong, B., ‘Helical Folding of meta-Connected Aromatic Oligoureas’, Org. Lett. 2017, 19, 2666–2669.
URL https://doi.org/10.1021/acs.orglett.7b01005

[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.
URL https://doi.org/10.1002/ange.201701660

[91]    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.
URL https://doi.org/10.1103/physrevb.95.184111

[90]    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.
URL http://doi.org/10.1103/PhysRevB.96.014117

[89]    Avery, P.; Falls, Z.; Zurek, E., ‘XtalOpt version r10: An open-source evolutionary algorithm for crystal structure prediction’, Comput. Phys. Commun. 2017, 217, 210–211.
URL https://doi.org/10.1016/j.cpc.2017.04.001

[88]    Shamp, A.; Zurek, E., ‘Superconductivity in hydrides doped with main group elements under pressure’, Nov. Supercond. Mater. 2017, 3, 14–22.
URL https://doi.org/10.1515/nsm-2017-0003

[87]     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.
URL https://doi.org/10.1021/acs.jpcc.6b09408

[86]    Avery, P.; Zurek, E., ‘RandSpg: An open-source program for generating atomistic crystal structures with specific spacegroups’, Comput. Phys. Commun. 2017, 213, 208–216.
URL https://doi.org/10.1016/j.cpc.2016.12.005

[85]    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.
URL https://doi.org/10.1021/acsnano.6b08136

[84]    Falls, Z.; Zurek, E.; J., A., ‘Computational prediction and analysis of the 27Al solid-state NMR spectrum of methylaluminoxane at variable temperatures’, Phys. Chem. Chem. Phys. 2016, 18, 24106–24118.
URL http://doi.org/10.1039/C6CP04260K

[83]    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.
URL https://doi.org/10.1103/PhysRevB.94.184107

[82]    Zurek, E., ‘Hydrides of the alkali metals and alkaline earth metals under pressure’, Comments Inorg. Chem. 2017, 37, 78–98.
URL https://doi.org/10.1080/02603594.2016.1196679

[81]    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.
URL https://doi.org/10.1080/02603594.2016.1196679

[80]    Zurek, E., ‘The Pressing Role of Theory in Studies of Compressed Matter’, in Dronskowski, R. (editor), ‘Handbook of Solid State Chemistry’, Vol. 5, Wiley-VCH Verlag GmbH & Co., Weinheim, Germany, 2017, 571–605.
URL https://doi.org/10.1002/9783527691036.hsscvol5020

[79]    Simpson, S.; Hooper, J.; Miller, D. P.; Kunkel, D. A.; Enders, E.; 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.
URL https://doi.org/10.1021/acs.jpcc.6b00360

[78]    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.
URL https://doi.org/10.1021/acs.jpcc.5b11770

[77]    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.
URL https://doi.org/10.1021/acs.jpcc.5b11970

[76]    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.
URL https://doi.org/10.1021/acs.jpcc.6b00572

[75]    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.
URL https://doi.org/10.1021/jacs.5b10180

[74]    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.
URL https://doi.org/10.1038/srep23088

[73]    Falls, Z.; Lonie, D. C.; Avery, P.; Shamp, A.; Zurek, E., ‘XtalOpt version r9: An open-source evolutionary algorithm for crystal structure prediction’, Comput. Phys. Commun. 2016, 199, 178–179.
URL https://doi.org/10.1016/j.cpc.2015.09.018

[72]    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.
URL https://doi.org/10.1021/acs.chemmater.5b03557

[71]    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.
URL http://doi.org/10.1021/acs.jpclett.5b02472

[70]    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.
URL https://doi.org/10.1139/cjc-2015-0374

[69]    Shamp, A.; Zurek, E., ‘Superconducting High Pressure Phases Composed of Hydrogen and Iodine’, J. Phys. Chem. Lett. 2015, 6, 4067–4072.
URL https://doi.org/10.1021/acs.jpclett.5b01839

[68]    Hooper, J.; Kunkel, D.; 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)’, J. Phys. Chem. C 2015, 119, 26429–26437.
URL https://doi.org/10.1021/acs.jpcc.5b06589

[67]    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 Catal. 2015, 5, 6989–6998.
URL https://doi.org/10.1021/acscatal.5b01697

[66]    Shamp, A.; Saitta, P.; Zurek, E., ‘Theoretical Predictions of Novel Potassium Chloride Phases Under Pressure’, Phys. Chem. Chem. Phys. 2015, 17, 12265–12272.
URL https://doi.org/10.1039/c5cp00470e

[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.
URL https://doi.org/10.1021/ic5030235

[64]    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 thermodyamics of surface and bulk binding; 1,2-dihydro-1,2-azaborine vs. benzene’, J. Chem. Phys. 2015, 119, 14624–14631.
URL http://doi.org/10.1021/jp5126427

[63]    Kunkel, D. A.; Hooper, J.; Simpson, S.; Miller, D. P.; Routaboul, L.; Braunstein, P.; Doudin, P.; Skomski, R.; Zurek, E.; Enders, A., ‘Self-assembly of strongly dipolar molecules on metal surfaces’, J. Chem. Phys. 2015, 142, 101921 (1–9).
URL https://doi.org/10.1063/1.4907943

[62]    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 (1–13).
URL https://doi.org/10.1063/1.4908267

[61]    Zurek, E.; Grochala, W., ‘Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on’, Phys. Chem. Chem. Phys. 2015, 17, 2917–2934.
URL http://doi.org/10.1039/c4cp04445b

[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.
URL http://doi.org/10.1021/ma501892v

[59]    Dannenhoffer, A.; Baker, J.; Pantano, N.; Stachowski, J.; Zemla, D.; Zurek, E.; Szczepankiewicz, S.; Kozik, M., ‘Dimerization of cobalt-substituted Keggin phosphotungstate, [PW11O39Co(X)]5, in nonpolar solvents’, J. Coord. Chem. 2014, 67, 2830–2842.
URL http://doi.org/10.1080/00958972.2014.956664

[58]    Simpson, S.; Gross, M. S.; Olson, J. R.; 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.
URL http://doi.org/10.1021/ac504107b

[57]    Beniwal, S.; Chen, S.; Kunkel, D. A.; Hooper, J.; Simpson, S.; Zurek, E.; Zeng, X. C.; Enders, A., ‘Kagome Lattice of π-π stacked 3-Hydroxyphenalenone on Cu(111)’, Chem. Commun. 2014, 50, 8659–8662.
URL http://doi.org/10.1039/c4cc03523b

[56]    Zurek, E., ‘Discovering new materials via a priori crystal structure prediction’, in Parrill, A. L.; Lipkowitz, K. B. (editors), ‘Reviews in computational chemistry’, Vol. 29, John Wiley & Sons, Inc., Hoboken, New Jersey, 2016, 274–326.
URL https://doi.org/10.1002/9781119148739.ch5

[55]    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 of Li(NH3)4, the lowest melting point metal’, Chem. Commun. 2014, 50, 10778–10781.
URL http://doi.org/10.1039/C4CC03397C

[54]    Bovino, M. T.; Liwosz, T. W.; Kendel, N. E.; Miller, Y.; Tyminska, N.; Zurek, E.; Chemler, S. R., ‘Enantioselective Copper-Catalyzed Carboetherification of Unactivated Alkenes’, Angew. Chem. Int. Ed. 2014, 53, 6383–6387.
URL http://doi.org/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. 2014, 629, 65–74.
URL https://doi.org/10.1016/j.susc.2014.04.015

[52]    Hooper, J.; Terpstra, T.; Shamp, A.; Zurek, E., ‘Composition and Constitution of Compressed Strontium Polyhydrides’, J. Phys. Chem. C 2014, 118, 6433–6447.
URL https://doi.org/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.
URL http://doi.org/10.1021/jz4016124

[50]    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.
URL https://doi.org/10.1021/ed400902c

[49]    Simpson, S.; van Fleet, A.; Zurek, E., ‘A computational investigation of a molecular switch’, J. Chem. Educ. 2013, 90, 1528–1532.
URL https://doi.org/10.1021/ed400278x

[48]    Wach, A.; Chen, J.; Falls, Z.; Lonie, D.; Mojica, E. R.; Aga, D.; Autschbach, J., ‘Determination of the Structures of Molecularly Imprinted Polymers and Xerogels Using an Automated Stochastic Approach’, Anal. Chem. 2013, 85, 8577–8584.
URL https://doi.org/10.1021/ac402004z

[47]    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.
URL https://doi.org/10.1021/jp403384h

[46]    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.
URL https://doi.org/10.1021/jp311571n

[45]    Lonie, D.; Hooper, J.; Altintas, B.; Zurek, E., ‘Metallization of Magnesium Polyhydrides Under Pressure’, Phys. Rev. B 2013, 87, 054107 (1–8).
URL https://doi.org/10.1103/physrevb.87.054107

[44]    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.
URL http://doi.org/10.1021/ed300680g

[43]    Simpson, S.; Lonie, D. C.; Chen, J.; Zurek, E., ‘A computational experiment on single-walled carbon nanotubes’, J. Chem. Educ. 2013, 90, 651–655.
URL https://doi.org/10.1021/ed3006067

[42]    Kunkel, D. A.; Hooper, J.; Simpson, S.; Rojas, G. A.; Ducharme, S.; Usher, T.; Zurek, E.; Enders, A., ‘Proton transfer in surface-stabilized chiral motifs of croconic acid’, Phys. Rev. B 2013, 87, 041402(R) (1–4).
URL http://doi.org/10.1103/PhysRevB.87.041402

[41]    Hanwell, M. D.; Curtis, D. E.; Lonie, D. C.; Vandermeersch, T.; Zurek, E.; Hutchison, G. R., ‘Avogadro: An advanced semantic chemical editor, visualization, and analysis platform’, J. Cheminf. 2012, 4, 17 (1–17).
URL https://doi.org/10.1186/1758-2946-4-17

[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.
URL https://doi.org/10.1021/jz3006783

[39]    Shamp, A.; Hooper, J.; Zurek, E., ‘Compressed Cesium Polyhydrides: Cs+ Sublattices and H 3 Three-Connected Nets’, Inorg. Chem. 2012, 51, 9333–9342.
URL http://doi.org/10.1021/ic301045v

[38]    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.
URL http://doi.org/10.1021/ja3042838

[37]    Simpson, S.; Zurek, E., ‘Substituted Benzene Derivatives on the Cu(111) Surface’, J. Phys. Chem. C 2012, 116, 12636–12643.
URL https://doi.org/10.1021/jp302682n

[36]    Kunkel, D.; Simpson, S.; Nitz, J.; Rojas, G.; Zurek, E.; Routaboul, L.; Doudin, B.; Braunstein, P.; Dowben, P.; Eders, A., ‘Dipole Driven Bonding Schemes of Quinoid Zwitterions on Surfaces’, Chem. Commun. 2012, 48, 7143–7145.
URL https://doi.org/10.1039/c2cc32462h

[35]    Hooper, J.; Zurek, E., ‘High Pressure Potassium Polyhydrides: A Chemical Perspective’, J. Phys. Chem. C 2012, 116, 13322–13328.
URL https://doi.org/10.1021/jp303024h

[34]    Hooper, J.; Zurek, E., ‘Lithium Subhydrides Under Pressure and their Superatom–Like Building Blocks’, ChemPlusChem 2012, 77, 969–972.
URL https://doi.org/10.1002/cplu.201200130

[33]    Lonie, D. C.; Zurek, E., ‘Identifying Duplicate Crystal Structures: XtalComp, an Open–Source Solution’, Comput. Phys. Commun. 2012, 183, 690.
URL https://doi.org/doi:10.1016/j.cpc.2011.11.007

[32]    Hooper, J.; Zurek, E., ‘Rubidium Polyhydrides Under Pressure: Emergence of the Linear H3 Species’, Chem. Eur. J. 2012, 18, 5013–5021.
URL https://doi.org/10.1002/chem.201103205

[31]    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. 2012, 14, 4971–4976.
URL https://doi.org/10.1039/c2cp40254h

[30]    Lonie, D. C.; Zurek, E., ‘XtalOpt version r7: An open-source evolutionary algorithm for crystal structure prediction’, Comput. Phys. Commun. 2011, 182, 2305–2306.
URL https://doi.org/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. 2012, 111, 112611.
URL https://doi.org/10.1063/1.4726210

[28]    Baettig, P.; Zurek, E., ‘Pressure-Stabilized Sodium Polyhydrides, NaHn (n > 1)’, Phys. Rev. Lett. 2011, 106, 237002 (1–4).
URL https://doi.org/10.1103/physrevlett.106.237002

[27]    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.
URL https://doi.org/10.1021/ja1085244

[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.
URL https://doi.org/10.1021/ja109397k

[25]    Lonie, D. C.; Zurek, E., ‘XtalOpt: An open-source evolutionary algorithm for crystal structure prediction’, Comput. Phys. Commun. 2011, 182, 372–387.
URL https://doi.org/10.1016/j.cpc.2010.07.048

[24]    Zurek, E.; Autschbach, J., ‘Ab-Initio NMR Computations for Carbon Nanotubes’, in Nalwa, H. S. (editor), ‘Encyclopedia of Nanoscience and Nanotechnology’, Vol. 11, American Scientific Publishers, Stevenson Ranch, CA, 2nd edition, 2011, 59–73.
URL http://www.aspbs.com/enn.html

[23]    Zurek, E.; Jepsen, O.; Andersen, O. K., ‘Searching for the Interlayer Band and Unravelling the Bonding in β-ThSi2 and α-ThSi2 with NMTO Wannier-like Functions’, Inorg. Chem. 2010, 49, 1384–1396.
URL https://doi.org/10.1021/ic9014515

[22]    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.
URL https://doi.org/10.1002/qua.22211

[21]    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. U.S.A. 2009, 106, 17640–17643.
URL https://doi.org/10.1073/pnas.0908262106

[20]    Zurek, E.; Edwards, P. P.; Hoffmann, R., ‘A Molecular Perspective on Lithium–Ammonia Solutions’, Angew. Chem. Int. Ed. 2009, 48, 8198–8232.
URL https://doi.org/10.1002/anie.200900373

[19]    Zurek, E.; Pickard, C. J.; Autschbach,, ‘A Density Functional Studies of the 13C NMR Chemical Shifts of Fluorinated Single–Walled Carbon Nanotubes’, J. Phys. Chem. A 2009, 113, 4117–4124.
URL http://doi.org/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.
URL http://doi.org/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.
URL http://doi.org/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.
URL https://doi.org/10.1021/jp800873c

[15]    Zurek, E.; Autschbach, J.; Andersen, O. K., ‘Downfolding and N-ization of a Basis Set 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’, Number volume 2, part B in Conference Proceedings 963, American Institue of Physics, 2007, 1421–1424.
URL https://doi.org/10.1063/1.2836021

[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’, Number volume 2, part B in Conference Proceedings 963, American Institue of Physics, 2007, 1425–1428.
URL https://doi.org/10.1063/1.2836022

[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, 4430–4439.
URL http://doi.org/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–(1–4).
URL http://doi.org/10.1063/1.2400027

[11]    Zurek, E.; Pickard, C. J.; Walczak, B.; Autschbach, J., ‘Density Functional Calculations of the 13C NMR Chemical Shifts in Small-to-Medium-Diameter Infinite Single-walled Carbon nanotube’, J. Phys. Chem. A 2006, 110, 11995–12004.
URL http://doi.org/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.
URL http://doi.org/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.
URL http://doi.org/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.
URL http://doi.org/10.1016/j.progpolymsci.2003.10.003

[7]    Autschbach, J.; Zurek, E., ‘Relativistic Density-Functional Computations of the Chemical Shift of 129Xe in Xe@C 60’, J. Phys. Chem. A 2003, 107, 4967–4972.
URL http://doi.org/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 Discuss. 2003, 124, 93–109.
URL https://doi.org/10.1039/B209455J

[5]    Xu, Z.; Vanka, K.; Firman, T. K.; 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.
URL http://doi.org/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.
URL http://doi.org/10.1021/om010812j

[3]    Zurek, E.; Woo, T. K.; Firman, T. K.; Ziegler, T., ‘Modeling MAO (Methylaluminoxane)’, in Blom, R.; Follestad, A.; Rytter, E.; Tilset, M.; Ystenes, M. (editors), ‘Organometallic Catalysts and Olefin Polymerization: Catalysts for a New Millenium’, Springer, Berlin, Heidelberg, 2001, 109–123.
URL https://doi.org/10.1007/978-3-642-59465-6˙10

[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.
URL http://doi.org/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.
URL http://doi.org/10.1021/ic000845b

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