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
[187] Pandey, P.; Wang, X.; Gupta, H.; Smith, P. W.; Lapsheva, E.;
Carroll, P. J.; Booth, C. H.; Minasian, S. G.; Autschbach, J.;
Zurek, E.; Schelter, E. J., ‘Realization of Organocerium-Based
Fullerene Molecular Materials Showing Mott Insulator-Type Behavior’,
2023.
submitted
[186]
Roberts, J.; Rijal, B.; Divilov, S.; Maria, J. P.; Fahrenholtz, W. G.;
Wolfe, D. E.; Brenner, D. W.; Curtarolo, S.; Zurek, E., ‘Machine
Learned Interatomic Potentials for Ternary Carbides trained on the
AFLOW Database’, 2023.
submitted
[185] Geng, N.; Hilleke, K. P.; Belli, F.; Das, P. K.; Zurek, E.,
‘Superconductivity in CH4 and BH4− Containing Compounds Derived
from the High-Pressure Superhydrides’, 2023.
submitted
[184] Liang, X.; Wei, X.; Zurek, E.; Bergara, A.; Li, P.; Gao, G.,
‘Design of High-Temperature Superconductors at Moderate Pressures
by Alloying AlH3 or GaH3’, Matter Radiat. Extremes 2024, 9, 018401.
URL https://doi.org/10.1063/5.0159590
[183] Divilov, S.; Eckert, H.; Toher, C.; Friedrich, R.; Zettel, A. C.;
Brenner, D. W.; Fahrenholtz, W. G.; Wolfe, D. E.;
Zurek, E.; Maria, J. P.; Hotz, N.; Campilongo, X.; Curtarolo, S., ‘A
Priori Procedure to Establish Spinodal Decomposition in Alloys’, 2023.
submitted
[182] Daigle, S. E.; Curtarolo, S.; Fahrenholtz, W. G.; Maria, J. P.;
Wolfe, D. E.; Zurek, E.; Brenner, D. W., ‘Interfacial Defect
Properties of High-Entropy Carbides: Stacking Faults, Shockley Partial
Dislocations, and a New Evans-Polanyi-Semenov Relation’, 2023.
submitted
[181]
Li, H.; Zhang, Y.; He, J.; Geng, N.; Chariton, S.; Prakapenka, V.;
Zurek, E.; Lin, J. F.; Zhou, J., ‘Experimental and Theoretical Study
of Polytypes to Perovskite Phase Transition in BaPtO3 under High
Pressure and High Temperature’, 2023.
submitted
[180] Storm, C. V.; Racioppi, S.; Duff, M. J.; McHardy, J. D.;
Zurek, E.; McMahon, M. I., ‘Experimental Evidence of Interstitial
Electron Density in Transparent Dense Sodium’, 2023.
submitted
[179] Peterson, G. G. C.; Hilleke, K. P.;
Lotfi, S.; Zurek, E.; Brgoch, J., ‘Twists and Puckers: Tuning Crystal
Chemistry in the La(AuxGe1−x)2 Compositional Series’, J. Am. Chem.
Soc. 2023, 145, 21612–21622.
URL https://doi.org/10.1021/jacs.3c07936
[178] Divilov, S.;
Eckert, H.; Hicks, D.; Oses, C.; Toher, C.; Friedrich, R.; Esters, M.;
Mehl, M. J.; Zettel, A. C.; Lederer, Y.; Zurek, E.; Maria, J.-P.;
Brenner, D. W.; Campilongo, X.; Filipovic, S.; Fahrenholtz, W. G.;
Ryan, C. J.; DeSalle, C. M.; Crealese, R. J.; Wolfe, D. E.;
Calzolari, A.; Curtarolo, S., ‘Disordered enthalpy-entropy descriptor
for high-entropy ceramics discovery’, Nature 2024.
URL https://doi.org/10.1038/s41586-023-06786-y
[177] Racioppi, S.; Storm, C. V.; McMahon, M. I.; Zurek, E., ‘On the
Electride Nature of Na-hP4’, Angew. Chem. Int. Ed. 2023, 135,
e202310802.
URL https://doi.org/10.1002/ange.202310802
[176] Wang, B.; Hilleke, K. P.; Hajinazar, S.; Frapper, G.; Zurek, E.,
‘Structurally Constrained Evolutionary Algorithm for the Discovery
and Design of Metastable Phases’, J. Chem. Theory Comput. 2023,
19, 7960–7971.
URL https://doi.org/10.1021/acs.jctc.3c00594
[175] Hilleke, K. P.; Wang, X.; Luo, D.; Geng, N.; Wang, B.; Belli, F.;
Zurek, E., ‘Structure, Stability and Superconductivity of N-doped
Lutetium Hydrides at kbar Pressures’, Phys. Rev. B 2023, 108, 014511
(1–12).
URL http://doi.org/10.1103/PhysRevB.108.014511
[174] Racioppi, S.; Miao, M.; Zurek, E., ‘Intercalating Helium into
A-site Vacant Perovskites’, Chem. Mater. 2023, 35, 4297–4310.
URL https://doi.org/10.1021/acs.chemmater.3c00353
[173] Wei, X.; Hao, X.; Bergara, A.; Zurek, E.; Liang, X.; Wang, L.;
Song, X.; Li, P.; Wang, L.; Gao, G.; Tian, Y., ‘Designing Ternary
Superconducting Hydrides with A15-type Structure at Moderate
Pressures’, Mater. Today Phys. 2023, 34, 101086.
URL https://doi.org/10.1016/j.mtphys.2023.101086
[172] Hanson, M. D.; Miller, D. P.; Kondeti, C.; Brown, A.;
Zurek, E.; Simpson, S., ‘A Computational Experiment Introducing
Undergraduates to Geometry Optimizations, Vibrational Frequencies,
and Potential Energy Surfaces’, J. Chem. Educ. 2023, 100, 921–927.
URL https://doi.org/10.1021/acs.jchemed.2c01129
[171] Fang, M.; Kumar, G. S.; Racioppi, S.; Zhang, H.; Zurek, E.;
Lin, Q., ‘Hydrazonyl Sultones as Stable Tautomers of Highly Reactive
Nitrile Imines for Fast Bioorthogonal Ligation Reaction’, J. Am. Chem.
Soc. 2023, 145, 9959–9964.
URL https://doi.org/10.1021/jacs.2c12325
[170] Geng, N.; Hilleke, K. P.; Zhu, L.; Wang, X.; Strobel, T. A.;
Zurek, E., ‘Conventional High-Temperature Superconductivity in
Metallic, Covalently Bonded, Binary-Guest C-B clathrates’, J. Am.
Chem. Soc. 2023, 145, 1696–1706.
URL https://doi.org/10.1021/jacs.2c10089
[169] Wolfe, D. E.; DeSalle, C. M.; Ryan, C. J.; Slapikas, R. E.;
Sweny, R. T.; Crealese, R. J.;
Kolonin, P. A.; Stepanoff, S. P.; Haque, A.; Divilov, S.; Eckert, H.;
Oses, C.; Esters, M.; Brenner, D. W.; Fahrenholtz, W. G.;
Maria, J.-P.; Toher, C.; Zurek, E.; Curtarolo, S., ‘Influence of
Processing on the Microstructural Evolution and Multiscale Hardness
in Titanium Carbonitrides (TiCN) Produced via Field Assisted
Sintering Technology’, Materiala 2023, 27, 101682.
URL https://doi.org/10.1016/j.mtla.2023.101682
[168] Hilleke, K. P.; Zurek, E., ‘3.13 - Crystal chemistry at
high pressure’, in Reedijk, J.; Poeppelmeier, K. R. (editors),
‘Comprehensive Inorganic Chemistry III (Third Edition)’, Elsevier,
Oxford, third edition edition, 2023, 421–445.
URL https://www.sciencedirect.com/science/article/pii/B9780128231449001709
[167] Antle, J. P.; Kimura, M. W.; Racioppi, S.; Damon, C.;
Lang, M.; Gatley-Montross, C.; Sanchez B, L. S.; Miller, D. P.;
Zurek, E.; Brown, A. M.; Gast, K.; Simpson, S. M., ‘Applying
Density Functional Theory to Common Organic Mechanisms: A
Computational Exercise’, J. Chem. Educ. 2023, 100, 355–360.
URL https://doi.org/10.1021/acs.jchemed.2c00935
[166] Hilleke, K. P.; Franco, R.;
Pertierra, P.; Salvado, M. A.; Zurek, E.; Recio, J. M., ‘Preference
for a Pressure-Induced Orthorhombic Structure after 1T-HfSe2’, Mater.
Today Phys. 2023, 36, 101152.
URL https://doi.org/10.1016/j.mtphys.2023.101152
[165] Oses, C.; Esters, M.; Hicks, D.;
Divilov, S.; Eckert, H.; Friedrich, R.; Mehl, M. J.; Smolyanyuk, A.;
Campilongo, X.; van de Walle, A.; Schroers, J.; Kusne, A. G.;
Takeuchi, I.; Zurek, E.; Nardelli, M. B.; Fornari, M.; Lederer, Y.;
Levy, O.; Toher, C.; Curtarolo, S., ‘aflow++: A C++ Framework
for Autonomous Materials Design’, Comput. Mater. Sci. 2023, 217,
111889.
URL https://doi.org/10.1016/j.commatsci.2022.111889
[164] Sobiech, T. A.; Zhong, Y.; Miller, D. P.; McGrath, J. K.;
Scalzo, C. T.; Redington, M. C.; Zurek, E.; Gong, B., ‘Ultra-Tight
Host-Guest Binding with Exceptionally Strong Positive Cooperativity’,
Angew. Chem. Int. Ed. 2022, 61, e202213467.
URL https://doi.org/10.1002/anie.202213467
[163] Hilleke, K.; Zurek, E., ‘Rational Design of Superconducting Metal
Hydrides via Chemical Pressure Tuning’, Angew. Chem. Int. Ed. 2022,
61, e202207589.
URL https://doi.org/10.1002/anie.202207589
[162] Wang, B.; Hilleke, K. P.; Wang, X.; Polsin, D. N.; Zurek, E.,
‘Topological Electride Phase of Sodium at High Pressures and
Temperatures’, Phys. Rev. B 2023, 107, 184101.
URL https://doi.org/10.1103/PhysRevB.107.184101
[161] Roberts, J.; Zurek, E., ‘Computational Materials Discovery’, J.
Chem. Phys. 2022, 156, 210401.
URL https://doi.org/10.1063/5.0096008
[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’,
Angew. Chem. Int. Ed. 2022, 61, e202205129.
URL https://doi.org/10.1002/anie.202205129
[159] Yang, H. J.; Redington, M.; Miller, D. P.; Zurek, E.; Kim, M.;
Yoo, C.-S.;
Lim, S. Y.; Cheong, H.; Chae, S.-A.; Ahn, D.; Hur, N. H., ‘New
Monoclinic Ruthenium Dioxide with Highly Selective Hydrogenation
Activity’, Catal. Sci. Technol. 2022, 12, 6556.
URL https://doi.org/10.1039/d2cy00815g
[158] Cao, R.; Rossdeutcher, R. B.; Zhong, Y.; Shen, Y.;
Miller, D. P.; Sobiech, T. A.; Wu, X.; Sanchez Buitrago, L.;
Ramcharan, K.; Gutay, M. I.; Frankenthal Figueira, M.; Luthra, P.;
Zurek, E.; Szyperski, T.; Button, B.; Shao, Z.; Gong, B., ‘Aromatic
Pentaamide Macrocycles Bind Anions with High Affinity for Transport
Across Biomembranes’, Nat. Chem 2023, 15, 1559–1568.
URL https://doi.org/10.1038/s41557-023-01315-w
[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’, J.
Phys. Chem. C 2022, 126, 7208–7220.
URL https://doi.org/10.1021/acs.jpcc.1c10976
[155] Hilleke, K. P.; Bi, T.; Zurek, E., ‘Materials Under High Pressure:
A Chemical Perspective’, J. Appl. Phys. 2022, 128, 441.
URL https://doi.org/10.1007/s00339-022-05576-z
[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. 2022, 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, 131, 070901.
URL https://doi.org/10.1063/5.0077748
[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., ‘Dilute Carbon in H3S Under Pressure’, npj
Comput. Mater. 2022, 8, 87 (1–9).
URL https://doi.org/10.1038/s41524-022-00769-9
[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. J.; Zurek, E.; Chemler, S. R., ‘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.-H.; Miller, D. P.;
Buttan, S.; Wu, X.-X.; Zhang, Y.; Tang, Q.; Tan, H.-W.; Zhu, J.;
Liu, R.; Zurek, E.; Lu, Z.-L.; Gong, B., ‘Reliable Folding of Hybrid
Tetrapeptides into Short beta-Hairpins’, Chin. Chem. Lett. 2021, 33,
257–261.
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] Lilia, B.; Hennig, R.; Hirschfeld, P.; Profeta, G.; Sanna, A.;
Zurek, E.; Pickett, W. E.; Amsler, M.; Dias, R.; Eremets, M. I.;
Heil, C.; Hemley, R. J.; Liu, H.;
Ma, Y.; Pierleoni, C.; Kolmogorov, A. N.; Rybin, N.; Novoselov, D.;
Anisimov, V.; Oganov, A. R.; Pickard, C. J.; Bi, T.; Arita, R.;
Errea, I.; Pellegrini, C.;
Requist, R.; Gross, E. K. U.; Margine, E. R.; Xie, S. R.; Quan, Y.;
Hire, A.; Fanfarillo, L.; Stewart, G. R.; Hamlin, J. J.; Stanev, V.;
Gonnelli, R. S.; Piatti, E.; Romanin, D.; Daghero, D.; Valenti, R.,
‘The 2021 Room-Temperature Superconductivity Roadmap’, J. Phys.
Condens. Mat. 2022, 34, 183002.
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, 4, 508–527.
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.; Corder, S. N. G.; 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. P.; 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, 142, 2915–2924.
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 Complexes’,
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. M.;
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).
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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.
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[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).
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[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.
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r12: An Open-Source Evolutionary Algorithm for Crystal Structure
Prediction’, Comput. Phys. Commun. 2019, 237, 274–275.
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[112] Liu, W.; Zhao, L.; Zurek, E.; Xia, J.; Zheng, Y.-H.; Lin, H.-Q.;
Liu, J.-Y.; Miao, M.-S., ‘Building Egg-Tray-Shaped Graphenes that
have Superior Mechanical Strength and Band Gap’, npj Comput.
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[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.
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[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
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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. C.; Grabowski, P. E.; Hamel, S.;
Hansen, S. B.; Harbour, L.; He, X. T.; Johnson, D. D.; Kang, W.;
Karasiev, V. V.; Kazandjian, L.;
Knudson, M. D.; Ogitsu, T.; Pierleoni, C.; Piron, R.; Redmer, R.;
Robert, G.; Saumon, D.; Shamp, A.; Sjostrom, T.; Smirnov, A. V.;
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.;
Rodrigues, 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.;
Nyshadham, C.; Hart, G. L. W.; 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.;
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Fleet for Materials Discovery’, in Andreoni, W.; Yip, S. (editors),
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[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.
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[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.
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[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.
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Open-Source Evolutionary Algorithm for Crystal Structure Prediction’,
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Ye, X.; Zarifi, N.; Zurek, E.; Hoffmann, R.; Ashcroft, N. W., ‘High
Hydrides of Scandium Under Pressure: Potential Superconductors’, J.
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[98] Liu, Z.; Botana, J.; Hermann, A.; Valdez, S.; Zurek, E.; Yan, D.;
Lin, H.-Q.; Miao, M.-S., ‘Reactivity of He with Ionic Compounds
Under High Pressure’, Nat. Commun. 2018, 9, 951.
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[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.
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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.
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of Non-Hydrostatic Stress on Structural and Optoelectronic Properties
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Rosa, P.; Routaboul, L.; Gonidec, M.; Poggini, L.; Braunstein, P.;
Doudin, B.; Xu, X.; Enders, A.; Zurek, E.; Dowben, P. A., ‘Locking
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Phases of Phosphorus Hydride Under Pressure: Stabilization by Mobile
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‘Accurate and Precise ab initio Anharmonic Free-Energy Calculations
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[86] Avery, P.; Zurek, E., ‘RandSpg: An Open-Source Program for
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Liu, S.-Y.; Dowben, P. A.; Sykes, E. C. H.; Zurek, E.; Enders, A.,
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(MAO) at Variable Temperatures and Field Strengths’, Phys. Chem.
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Celliers, P. M.; Braun, D. G.; Sterne, P. A.; Hamel, S.; Shamp, A.;
Zurek, E.; Wu, K. J.; Lazicki, A. E.; Millot, M.; 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.
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Slemmons, A. K.; Cross, J. N.; Thompson, J. D.; Kozimor, S. A.;
Bauer, E. D.; Autschbach, J.; Clark, D. L., ‘Nuclear Magnetic
Resonance Measurements and Electronic Structure of Pu(IV) in
[Me4N]2PuCl6’, Inorg. Chem. 2016, 55, 8371–8380.
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A First-Principles Investigation of a Quinonoid Zwitterion Adsorbed
to Coinage Metal Surfaces’, J. Phys. Chem. C 2016, 120, 6633–6641.
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2016, 120, 793–800.
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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.
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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.
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‘Decomposition Products of Phosphine Under Pressure: PH2 Stable
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[74] Zhang, R. F.; Wen, X. D.; Legut, D.; Fu, Z. H.;
Veprek, S.; Zurek, E.; Mao, H. K., ‘Crystal Field Splitting is Limiting
the Stability and Strength of Ultra-Incompressible Orthorhombic
Transition Metal Tetraborides’, Sci. Rep. 2016, 6, 23088.
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Crystal Structure Prediction’, Comput. Phys. Commun. 2016, 199,
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[72] Miao, M.-S.; Botana, J.; Zurek, E.; Hu, T.; Liu, J.; Yang, W.,
‘Electron Counting and a Large Family of Two-Dimensional
Semiconductors’, Chem. Mater. 2016, 28, 1994–1999.
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[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 H-Bonded Organic
Ferroelectrics’, J. Phys. Chem. Lett. 2016, 7, 435–440.
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[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.
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Between Hydrogen Bonding, Epitaxy, and Charge Transfer in the
Self-Assembly of Croconic Acid on Au(111) and Ag(111)’, J. Phys.
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[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.
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Potassium Chloride Phases Under Pressure’, Phys. Chem. Chem. Phys.
2015, 17, 12265–12272.
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[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.
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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 the Thermodynamics of Surface and
Bulk Binding: 1,2-Dihydro-1,2-azaborine vs. Benzene’, J. Chem. Phys.
2015, 119, 14624–14631.
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Routaboul, L.; Braunstein, P.; Doudin, B.; Beniwal, S.; Dowben, P.;
Skomski, R.; Zurek, E.; Enders, A., ‘Self-Assembly of Strongly
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Derivatives Adsorbed to the Ag(111) Surface: Binding Sites and
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Properties of Matter Under Extreme Conditions via Quantum
Mechanics: the Pressure is On’, Phys. Chem. Chem. Phys. 2015, 17,
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Between (AlOMe)n Cages and (AlOMe)n⋅(AlMe3)m Nanotubes
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Macromolecules 2014, 47, 8556–8569.
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[59] 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’,
J. Coord. Chem. 2014, 67, 2830–2842.
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[58] Simpson, S.; Gross, M. S.; Olson, J. R.; Zurek, E.; Aga, D. S.,
‘Identification of Polybrominated Diphenyl Ether Metabolites Based on
Calculated Boiling Points from COSMO-RS, Experimental Retention
Times, and Mass Spectral Fragmentation Patterns’, Anal. Chem. 2015,
87, 2299–2305.
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Zurek, E.; Zeng, X. C.; Enders, A., ‘Kagome-Like Lattice of π-π
Stacked 3-Hydroxyphenalenone on Cu(111)’, Chem. Commun. 2014,
50, 8659–8662.
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Structure Prediction’, in Parrill, A. L.; Lipkowitz, K. B. (editors),
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[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.
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[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.
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Zurek, E., ‘Chiral Surface Networks of 3-HPLN - A Molecular Analog
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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.
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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.; Zurek, E., ‘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. C.; 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. D.; Simpson, S. M.; Enders, A.; Zurek, E.; Sykes, E.
C. H., ‘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. A.; Simpson, S.; Nitz, J.; Rojas, G. A.; Zurek, E.;
Routaboul, L.; Doudin, B.; Braunstein, P.; Dowben, P. A.;
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, 690–697.
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.; Simpson, S.; Chen, X.; Kunkel, D. A.; 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.
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, J., ‘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’, ACS Nano 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.; 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
Invited Conference Talks, Seminars & Workshops
Upcoming
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Physics Departmental Seminar, Rutgers-Newark; Fall 2023.
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Materials Science & Engineering Departmental Seminar, Carnegie Mellon University; April 2023.
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Materials Science Departmental Seminar, CalTech; January 2023.
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Materials Science Departmental Seminar, Johns Hopkins University; January 2023.
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Sanibel Symposium, St. Augustine Beach, Forida; February 2023.
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American Physical Society March Meeting, Las Vegas; March 2023.
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CBOND2023: The 3rd European Symposium on Chemical Bonding; Amsterdam; Sept 2023.
Conferences, Workshops, Summer Schools
March 2020 - March 2022 virtual format; else in-person unless otherwise
stated.
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“Theoretical Design of Light Element Superconductors”, 2022 IUCr High-Pressure Workshop, Argonne National Lab; Dec 2022 (virtual participation).
-
“Theoretical Design of Light Element Superconductors”, Frontiers of High Pressure Research – Science under Extreme Conditions (Nature Conferences), Shanghai, China; Nov 2022 (virtual participation).
-
“Exotic Chemistry and New States of Matter at Extreme Pressures”, Center for Matter at Atomic Pressures Undergraduate Summer School, University of Rochester; Aug 2022 (virtual participation).
-
“Theoretical Design of Light Element Superconductors”, 33rd IUPAP Conference on Computational Physics (CCP 2020); Austin, Texas; Aug 2022 (virtual participation).
-
“Ternary Hydride Superconductors Under Pressure”, International Workshop on Challenges in Designing Room Temperature Superconductors, L’Aquila, Italy; July 2022 (virtual participation).
-
“Theoretical Predictions of Superhard and Superconducting Carbon Polymorphs”, International Symposium on Theoretical and Computational Materials Science; Jilin, China; July 2022 (virtual participation).
-
“Putting the Squeeze on Matter”, Exploring High Pressure Science at the Extremes Through Experiment and Computation, Gordon Research Conference; Holderness School; July 2022.
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“Towards Room-Temperature Superconductivity in Doped H3S Phases Under Pressure?”, 12th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Vancouver, Canada; July 2022.
-
“Theoretical Design of Light Element Superconductors”, 10th Triennial Conference on Molecular Quantum Mechanics, Blacksburg, Virgina; June 2022.
-
“The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction”, International School of Crystallography, Erice, Italy; workshop presentation; June 2022.
-
“Crystal Structure Prediction”, International School of Crystallography, Erice, Italy; June 2022.
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“Superconducting High Pressure Hydrides”, International School of Crystallography, Erice, Italy; June 2022.
-
“Theoretical Predictions of Superconducting Materials Under Pressure”, Next-Generation Materials Structure-Property Prediction, Pacifichem; Honolulu, Hawaii; December 2021.
-
“Towards Room Temperature Superconductivity in Hydride-Based Materials Under Pressure?”, 10th Asian Conference on High Pressure Research; Seoul, Korea; October 2021.
-
“The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction”, Computational Methods in Materials Science, Fundamentals and Applications; EMRS - Warsaw; workshop presentation; Sept 2021.
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“Theoretical Predictions of Superconducting and Superhard Materials”, European Materials Research Society (EMRS), Warsaw, Poland; Sept 2021.
-
“Exotic Chemistry and New States of Matter at Extreme Pressures”, Center for Matter at Atomic Pressures Undergraduate Summer School, University of Rochester; Aug 2021.
-
“Theoretical Predictions of Superconducting and Superhard Materials”, Chemistry at Extremes Workshop, Oak Ridge National Laboratory; Aug 2021.
-
“Predicting Superhard Materials via a Machine-Learning-Informed Evolutionary Structure Search”, Telluride Workshop on Computational Materials Chemistry, Telluride, Colorado; July 2021.
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“Theoretical Predictions of Light and Warm Superconductors”, American Physical Society; March 2021.
-
“Electronic Structure and Superconductivity in Compressed Binary and Ternary Hydrides”, European High Pressure Research Group International Conference; Tenerife, Spain; plenary; Sept 2020.
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“Theoretical Predictions of Superconducting and Superhard Materials”, 100 years Polish Chemical Society; Warsaw, Poland; Sept 2019.
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“Theoretical Predictions of Superconducting and Superhard Materials”, International Union of Crystallography, high pressure workshop; Vienna, Austria; plenary; Aug 2019.
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“Chemistry Under Pressure”, Eric Pitman Summer Workshop in Computational Science, Center for Computational Research, Buffalo; July 2019.
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“Theoretical Predictions of Unique Hydride Phases Under Pressure”, Understanding the Interaction of Hydrogen with Materials, Gordon Research Conference; Barcelona, Spain; June 2019.
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“Computational Discovery of Novel Superconducting Phases Under Pressure”, SMEC2019; April 2019.
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“Predicting Superhard Materials via a Machine-Learning-Informed Evolutionary Structure Search”, Study of Matter at Extreme Conditions 2019 (SMEC2019), an international conference hosted by the High Pressure Science Society of North America (HiPSSA); held on the Celebrity Equinox; April 2019.
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“Computational Discovery of New Materials Under Pressure”, XXX IUPAP Conference on Computational Physics, University of California, Davis; July, 2018.
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“Theoretical Predictions of Unique Hydride Phases Under Pressure”, Atoms, Molecules and Materials in Extreme Environments, Oslo, Norway; June, 2018.
-
“Chemistry Under Pressure”, Eric Pitman Summer Workshop in Computational Science, Center for Computational Research, Buffalo; July 2018.
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“Chemistry Under Pressure”, 16th International Congress of Quantum Chemistry, Menton, France; June, 2018.
-
“Chemistry Under Pressure”, Molecular Education and Research Consortium in Undergraduate computational chemistRY (MERCURY); Furman University, South Carolina; July 2017.
-
“DFT Studies of B4C Under Static and Dynamic Compression for up to 1.5 TPa”, 6th International Conference on Chemical Bonding; Hawaii; June 2017.
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“DFT Studies of B4C Under Static and Dynamic Compression for up to 1.5 TPa”, Equation-of-States Workshop, Laboratory for Laser Energetics, University of Rochester; May 2017.
-
“Computational Discovery of Materials Under Pressure”, American Physical Society; New Orleans; March 2017.
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“Materials from First Principles”, Energy and Sustainable Materials Workshop, University of Oregon; Oct 2016.
-
“Theoretical Predictions of (Superconducting) Hydrides under Pressure”, North East Regional Meeting of the ACS, Binghamton; Oct 2016.
-
“Theoretical Predictions of (Superconducting) Hydrides under Pressure”, Theory and Applications of Computational Chemistry (TACC 2016); Seattle, Washington; Sept 2016.
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“Superconductivity in High Pressure Hydrides”, International Conference on High Pressure in Semiconductor Physics (HPSP-17) & Workshop on High-pressure Study on Superconductors (WHS); Tokyo, Japan; Aug 2016.
-
“Theoretical Predictions of Hydrides with Novel Stoichiometries”, Solid State Chemistry Gordon Research Conference; Colby Sawyer College; July 2016.
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“Structure Prediction Under Pressure”, 62nd American Vacuum Society International Symposium, “Accelerating Materials Discovery for Global Competitiveness” Session; San Jose; Oct 2015.
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“Chemical Structure and Bonding Under Pressure”, 3rd International Conference on Chemical Bonding; Hawaii; July 2015.
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“Structure Prediction Under Pressure”, Telluride Workshop on Computational Materials Chemistry; Colorado; June 2015.
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“Chemistry Under Pressure”, North American Solid State Chemistry Conference; Tallahassee; June 2015.
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“Bonding at the Metal-Organic Interface”, American Physical Society Meeting; San Antonio; March 2015.
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“Structure Prediction from First Principles”, Quantum Systems in Chemistry, Physics and Biology; Taipei, Taiwan; Oct 2014.
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“Building a Chemical Intuition Under Pressure”, American Chemical Society, San Francisco; Aug 2014.
-
“Building a Chemical Intuition Under Pressure: Prediction of Novel Hydrides”, Tuning Energy Density to Reveal or Control Properties of Extreme Matter, Gordon Conference; University of New England; June 2014.
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“A Molecular Orbital Analysis of Electron Solvation”, Colloque Davy-Weyl: Electron solvation and electron transfer; Kavli Meeting, Buckinghamshire, UK; May 2014.
-
“Structure Prediction from First Principles”, The Minerals, Metals and Materials Society Meeting; San Diego; Feb 2014.
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“Structure Prediction from First Principles Calculations”, WoPhys 2013 (MRSEC/CNFM Conference for Undergraduate Women in Physical Sciences), University of Nebraska-Lincoln; Oct 2013.
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“Boron Carbide Under Extreme Conditions”, Carnegie/DOE Alliance Center Workshop; Chicago; Sept 2013.
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“Building a Chemical Intuition Under Pressure: Predictions of Novel Hydrides”, 6th CTTC Theoretical Chemistry Conference; Krakow, Poland; Sept 2013.
-
“Building a Chemical Intuition Under Pressure: Prediction of Alkali Metal Polyhydrides and Subhydrides”, International Conference on High Pressure Science and Technology (AIRAPT); Seattle; July 2013.
-
“Predicting Potential Superconductors Under Pressure”, SMEC2013; March 2013.
-
“Building a Chemical Intuition Under Pressure: Compressed Polyhydrides and Subhydrides”, Study of Matter at Extreme Conditions 2013 (SMEC2013), an international conference hosted by the High Pressure Science Society of North America (HiPSSA); held on the Celebrity Reflection; March 2013.
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“Developing a Chemical Intuition Under Pressure”, 2012 — Exploring Giant Planets on NIF (National Ignition Facility): A New Generation of Condensed Matter; Lawrence Livermore National Laboratory (LLNL); Dec 2012.
-
“Role of the Support in MAO (methylaluminoxane) Activated Olefin Polymerization”, North East Regional Meeting of the ACS; Rochester; Sept 2012.
-
“Locating the (Global and Local) Minima of Clusters and Solids”; LLNL; 2012 Computational Chemistry and Materials Science Summer Institute (CCMS); June 2012.
-
“Chemistry under High Pressure: Building a Chemical Intuition via Crystal Structure Prediction”, LLNL; CCMS; June 2012.
-
“Building a Chemical Intuition Under Pressure: Prediction of Alkali Metal Polyhydrides and Subhydrides”, 95th Canadian Chemistry Conference and Exhibition (CSC 2012); Calgary, Canada; May 2012.
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“Pressure Stabilized Alkali Metal Polyhydrides”, The Minerals, Metals and Materials Society Meeting; Orlando; March 2012.
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“Chemistry Under Extreme Pressures — A Return to Simplicity?”, 2011 — Exploring Giant Planets on NIF (National Ignition Facility): A New Generation of Condensed Matter Workshop; LLNL; Dec 2011.
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“Pressure Stabilized Alkali Metal Polyhydrides”, International Conference on High Pressure Science and Technology (AIRAPT); Mumbai, India; Sept 2011.
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“Theoretical Predictions of Pressure–Stabilized Alkali Metal Polyhydrides”, SMEC2011; March 2011.
-
“Solid Li(NH3)4: An Expanded Metal Under Pressure”, Study of Matter at Extreme Conditions 2011 (SMEC2011), an international conference hosted by the High Pressure Science Society of North America (HiPSSA); held on the Liberty of the Seas; March 2011.
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“Predicting the Geometries and Electronic Structures of Compressed Solids”, 3rd International Symposium on Structure–Property Relationships in Solid States Materials, Stuttgart, Germany; July 2010.
-
“A Molecular Perspective on Lithium–Ammonia Solutions”, Cecam Workshop: Energy Landscape of Solids: from (hypothetical) topologies to material properties, Lausanne, Switzerland; July 2008.
Seminars
March 2020 - March 2022 virtual format; else in-person unless otherwise
stated.
-
“Theoretical Design of Light-Element Superconductors”, Dept MatSci & Eng, University of Florida; Nov 2022.
-
“Theoretical Design of Light-Element Superconductors”, Dept Chem, University of Houston; Oct 2022.
-
“Theoretical Design of Light-Element Superconductors”, Dept Chem, Rice University; Oct 2022.
-
“Extreme Chemistry and New States of Matter at Extreme Pressures”, Dept Chem, SUNY Binghamton; Sept 2022.
-
“Extreme Chemistry and New States of Matter at Extreme Pressures”, Dept Chem, Canisius College, Buffalo; Sept 2022.
-
“Theoretical Design of Light Element Superconductors”, Monthly Meeting on Room-T Superconductivity, Asia Pacific Center for Theoretical Physics, Korea; July 2022 (virtual participation).
-
“Theoretical Predictions of Superconducting and Superhard Materials”, 75th Anniversary, Dept of Physics, Jilin University, China; March 2022.
-
“Extreme Chemistry and New States of Matter at Extreme Pressures”, Physics & Astronomy, California State University, CalPolyPomona; March 2022.
-
“Extreme Chemistry and New States of Matter at Extreme Pressures”, Dept Chem, St. Bonaventure; March 2022.
-
“Extreme Chemistry and New States of Matter at Extreme Pressures”, Dept Chem, California State University, San Bernardino; Feb 2022.
-
“Theoretical Predictions of Superconducting and Superhard Materials”, Condensed Matter Seminar, Case Western University; Oct 2021.
-
“Theoretical Prediction of Superconducting and Superhard Materials”, Namur Institute of Structured Matter Colloquium, Belgium; May 2021.
-
“Towards Room Temperature Superconductivity in Hydride-Based Materials Under Pressure?”, Condensed Matter Seminar, University California San Diego; April 2021.
-
“Towards Room Temperature Superconductivity in Hydride-Based Materials Under Pressure?”, Condensed Matter Seminar, University of Virginia; April 2021.
-
“Theoretical Predictions of Superconducting, Superhard and Catalytic Materials”, Dept Chem, University of Alabama; April 2021.
-
“Theoretical Predictions of Superconducting and Superhard Materials”, Materials Theory Group Journal Club, Oak Ridge National Laboratory; April 2021.
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“Theoretical Predictions of Superconducting and Superhard Materials”, NSF Center for Mechanical Control of Chemistry Mechanochemistry Discussions; Feb 2021.
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“Theoretical Predictions of Superconducting and Superhard Materials”, Fermilab Colloquium; Oct 2020.
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“Towards Room Temperature Superconductivity in Hydride Based Materials Under Pressure?”, Theoretical Chemistry Seminar, University of Cambridge, UK; Oct 2020.
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“Theoretical Predictions of Superconducting and Superhard Materials”, Theory and Simulation of Electronic and Optical Processes in Molecules and Materials Weekly Seminar; Oct 2020.
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“Towards Room Temperature Superconductivity in Hydride Based Materials Under Pressure?”, MEMS/MatSci Seminar, Duke; Oct 2020.
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“Theoretical Predictions of Superconducting and Superhard Materials”, Chicago/DOE Alliance Center (CDAC); May 2020.
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“Theoretical Predictions of Superconducting and Superhard Materials”, HEDPt Workshop, Laboratory for Laser Energetics, University of Rochester; Feb 2020.
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“Computational Discovery of New Materials Under Pressure”, MatSci and Engineering, Cornell; Sept 2019.
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“Computational Discovery of New Materials Under Pressure”, MEMS/MatSci Seminar, Duke; Jan 2019.
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“Chemistry Under Pressure”, Dept Chem, University of Richmond; Nov 2018.
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“Chemistry Under Pressure”, Physical/Inorganic Chem, University of Wisconsin-Madison; March 2017.
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“Predicting Materials Under Pressure”, Physics & Astronomy, University of Rochester; Feb 2017.
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“Chemistry Under Pressure”, Physical Chem, Indiana University Bloomington; Feb 2017.
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“Chemistry Under Pressure”, Dept Chem, Queens University, Kingston, ON, Canada; March 2016.
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“The Structures of Methylaluminoxane (MAO) in Homogeneous and Heterogeneous Phases”, Collaborative Research Center on Understanding Metal Oxide / Water Systems at the Molecular Scale Seminar, Technische Universität Berlin, Germany; May 2015.
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“Chemistry Under Pressure”, Prof. Nicola Spaldin’s Group Seminar, ETH Zürich; March 2015.
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“Chemistry Under Pressure”, Theory Department, Max Planck Institute of Microstructure Physics, Halle, Germany; March 2015.
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“Chemistry Under Pressure”, Competence Center for Computational Chemistry “C4” Seminar, ETH Zürich; March 2015.
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“Chemistry Under Pressure”, Dept Chem; University of Calgary; Canada; Jan 2015.
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“Structure Prediction from First Principles Calculations”, Dept Chem; Texas Women’s University; March 2014.
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“Building a Chemical Intuition Under Pressure: Prediction of Alkali Metal Polyhydrides”, Condensed Matter Seminar, University of Toronto; Canada; Oct 2013.
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“Building a Chemical Intuition Under Pressure: Prediction of Alkali Metal Polyhydrides and Subhydrides”, Dept Chem; SUNY Geneseo; Oct 2013.
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“Building a Chemical Intuition Under Pressure: Prediction of Alkali Metal Polyhydrides and Subhydrides”, Inorganic/Physical Seminar; University of Rochester; Sept 2013.
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“Building a Chemical Intuition Under Pressure: Prediction of Alkali Metal Polyhydrides and Subhydrides”, High Pressure Seminar, Max Planck Institut für Chemie, Mainz; Germany; June 2013.
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“Structure Prediction from First Principles”, Phys/MatSci Colloquium, SUNY Binghamton; April 2013.
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“Building a Chemical Intuition Under Pressure: Prediction of Alkali Metal Polyhydrides and Subhydrides”, Dept Chem, University of Delaware; March 2013.
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“Building a Chemical Intuition Under Pressure: Prediction of Alkali Metal Polyhydrides and Subhydrides”, Condensed Matter Seminar; University of Utah; Feb 2013.
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“Insulating Na and Metallic H2: Developing a Chemical Intuition Under Pressure”, Chem/MatSci, Rochester Institute of Technology; Jan 2013.
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“Building a Chemical Intuition Under Pressure: Prediction of Alkali Metal Polyhydrides and Subhydrides”, Condensed Matter Seminar; Rutgers University; Jan 2013.
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“Insulating Na and Metallic H2: Developing a Chemical Intuition Under Pressure”, Penn-York Section of ACS; Nov 2012.
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“Building a Chemical Intuition Under Pressure - Alkali Metals, their Polyhydrides and Subhydrides”, Dept Chem; University of Warsaw; Poland; July 2012.
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“Building a Chemical Intuition Under Pressure - Alkali Metals, their Polyhydrides and Subhydrides”, Dept Chem; University of Western Ontario; Canada; March 2012.
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“Building a Chemical Intuition Under Pressure - Alkali Metals, their Polyhydrides and Subhydrides”, Dept Chem; University of Guelph; Canada; Feb 2012.
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“Insulating Na and Metallic Hydrogen — Developing a Chemical Intuition Under Pressure”, Dept Chem; Oakland University; Feb 2012.
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“Research in the Zurek Group”, Integrated Nanostructured Systems, SUNY Buffalo; Jan 2012.
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“Alkali Metal Polyhydrides/Subhydrides Under Pressure”, Quantum Simulation Group, LLNL; Dec 2011.
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“Novel Hydrogen Rich Phases Under Pressure”, Nebraska Center for Materials and Nanoscience, University of Nebraska–Lincoln; Nov 2011.
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“Insulating Na and Metallic Hydrogen — Developing a Chemical Intuition Under Pressure”, Dept Chem; Daemen College, Buffalo; Nov 2011.
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“Insulating Na and Metallic Hydrogen — Developing a Chemical Intuition Under Pressure”, Dept Chem; Penn State Erie the Behrend College; Oct 2011.
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“Insulating Na and Metallic Hydrogen — Developing a Chemical Intuition Under Pressure”, Dept Chem; Canisius College, Buffalo; Sept 2011.
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“From Alkali Metals to Superalkalis”, Vrije Universiteit of Amsterdam, the Netherlands; July 2011.
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“Predicting the Geometries and Electronic Structures of Solids with Genetic Algorithms”, Dept Chem; Middle Tennessee State University; Nov 2010.
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“Predicting the Geometries and Electronic Structures of Compressed Solids”, Dept Physics; Brock University, St. Catherine’s, Canada; Nov 2010.
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“Two Tales about the Third Element”, Integrated Nanostructured Systems Meeting, SUNY Buffalo; April 2010.
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“Two Tales about the Third Element”, Dept Chem; SUNY Brockport; April 2010.
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“Two Tales about the Third Element”, Dept Chem; Michigan Tech University; March 2010.
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“Two Tales about the Third Element”, Dept Chem; John Carroll University; Feb 2010.
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“A Little Bit of Lithium Does a Lot for Hydrogen”, Physics Colloquium; SUNY Buffalo; Feb 2010.
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“Two Tales about the Third Element”, Dept Chem; Siena College; Nov 2009.
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“Theoretical Studies of Complex Chemical Systems”, Dept Chem; Syracuse University; Jan 2009.
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“Theoretical Studies of Complex Chemical Systems”, Dept Chem; SUNY Buffalo; Jan 2009.
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“A Molecular Perspective on Lithium–Ammonia Solutions”, Max Planck Institute for Solid State Research, Stuttgart; July 2008.
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“DFT Studies of the 13C NMR Chemical Shifts of Single-Walled Carbon Nanotubes (SWNTs)”, CNRS, Lyon, France; Feb 2007.
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“DFT Studies of the 13C NMR Chemical Shifts of SWNTs, Magic Metal-(C60)2 Clusters and NMTO Wannier-like Functions for Solids”, Brookhaven National Lab and Stony Brook University; Oct 2006.
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“Wannier–like Functions for Metals and Intermetallic Compounds”, Max Planck Institute for Chemical Physics of Solids, Dresden, Germany; Sept 2006.
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“DFT Studies of the 13C NMR Chemical Shifts of SWNTs and NMTO Wannier-like Functions for Solids”, Vrije University of Amsterdam; Netherlands; Aug 2006.
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“Computational Studies of Magic Metal-(C60)2 Clusters”, Arbeitsbeschprechung, Max Planck Institute for Solid State Research; Stuttgart; May 2005.
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“Computational Studies of MAO and SWNTs”, Imperial College of London, UK; March 2005.
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“Modeling MAO (Methylaluminoxane)”, Basell Polyolefins, Ludwigshafen, Germany; March 2003.
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“Modeling MAO (Methylaluminoxane)”, Jagiellonian University, Kraków, Poland; Feb 2003.