Works by Zurek, Eva

Results: 40

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 17, doi. 10.1186/1758-2946-4-17

By:

Hanwell, Marcus D.;
Curtis, Donald E.;
Lonie, David C.;
Vandermeersch, Tim;
Zurek, Eva;
Hutchison, Geoffrey R.

Publication type:

Article

First principles investigation on how site preference and entropy affect the stability of (Eu xM1- x)2Ge2Pb (M = Ca, Sr, Ba) polar intermetallics.

Published in:

Canadian Journal of Chemistry, 2016, v. 94, n. 4, p. 312, doi. 10.1139/cjc-2015-0374

By:

Terpstra, Tyson;
Hooper, James;
Zurek, Eva

Publication type:

Article

Cover Feature: Electronic Structure and Superconductivity of Compressed Metal Tetrahydrides (Chem. Eur. J. 60/2021).

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 60, p. 14788, doi. 10.1002/chem.202103534

By:

Bi, Tiange;
Zurek, Eva

Publication type:

Article

Electronic Structure and Superconductivity of Compressed Metal Tetrahydrides.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 60, p. 14858, doi. 10.1002/chem.202102679

By:

Bi, Tiange;
Zurek, Eva

Publication type:

Article

Fluorides of Silver Under Large Compression**.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 17, p. 5536, doi. 10.1002/chem.202100028

By:

Kurzydłowski, Dominik;
Derzsi, Mariana;
Zurek, Eva;
Grochala, Wojciech

Publication type:

Article

On the Electride Nature of Na‐hP4.

Published in:

Angewandte Chemie, 2023, v. 135, n. 48, p. 1, doi. 10.1002/ange.202310802

By:

Racioppi, Stefano;
Storm, Christian V.;
McMahon, Malcolm I.;
Zurek, Eva

Publication type:

Article

Berichtigung: Ultra‐Tight Host‐Guest Binding with Exceptionally Strong Positive Cooperativity.

Published in:

Angewandte Chemie, 2023, v. 135, n. 17, p. 1, doi. 10.1002/ange.202302295

By:

Sobiech, Thomas A.;
Zhong, Yulong;
Miller, Daniel P.;
McGrath, Jillian K.;
Scalzo, Christina T.;
Redington, Morgan C.;
Zurek, Eva;
Gong, Bing

Publication type:

Article

Ultra‐Tight Host‐Guest Binding with Exceptionally Strong Positive Cooperativity.

Published in:

Angewandte Chemie, 2022, v. 134, n. 50, p. 1, doi. 10.1002/ange.202213467

By:

Sobiech, Thomas A.;
Zhong, Yulong;
Miller, Daniel P.;
McGrath, Jillian K.;
Scalzo, Christina T.;
Redington, Morgan C.;
Zurek, Eva;
Gong, Bing

Publication type:

Article

Rational Design of Superconducting Metal Hydrides via Chemical Pressure Tuning.

Published in:

Angewandte Chemie, 2022, v. 134, n. 38, p. 1, doi. 10.1002/ange.202207589

By:

Hilleke, Katerina P.;
Zurek, Eva

Publication type:

Article

The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure.

Published in:

Angewandte Chemie, 2022, v. 134, n. 32, p. 1, doi. 10.1002/ange.202205129

By:

Wang, Xiaoyu;
Proserpio, Davide M.;
Oses, Corey;
Toher, Cormac;
Curtarolo, Stefano;
Zurek, Eva

Publication type:

Article

A First-Principles Exploration of NaxSy Binary Phases at 1 atm and Under Pressure.

Published in:

Crystals (2073-4352), 2019, v. 9, n. 9, p. 441, doi. 10.3390/cryst9090441

By:

Geng, Nisha;
Bi, Tiange;
Zarifi, Niloofar;
Yan, Yan;
Zurek, Eva

Publication type:

Article

Muffin-Tin Orbital Wannier-Like Functions for Insulators and Metals.

Published in:

ChemPhysChem, 2005, v. 6, n. 9, p. 1934, doi. 10.1002/cphc.200500133

By:

Eva Zurek;
Ove Jepsen;
Ole Krogh Andersen

Publication type:

Article

A Molecular Perspective on Lithium-Ammonia Solutions.

Published in:

Angewandte Chemie International Edition, 2009, v. 48, n. 44, p. 8198, doi. 10.1002/anie.200900373

By:

Zurek, Eva;
Edwards, Peter P.;
Hoffmann, Roald

Publication type:

Article

Dilute carbon in H3S under pressure.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00769-9

By:

Wang, Xiaoyu;
Bi, Tiange;
Hilleke, Katerina P.;
Lamichhane, Anmol;
Hemley, Russell J.;
Zurek, Eva

Publication type:

Article

Dimerization of cobalt-substituted Keggin phosphotungstate, [PW 11 O 39 Co(X)] , in nonpolar solvents.

Published in:

Journal of Coordination Chemistry, 2014, v. 67, n. 17, p. 2830, doi. 10.1080/00958972.2014.956664

By:

Dannenhoffer, Adam;
Baker, Jerry;
Pantano, Nicholas;
Stachowski, Jessica;
Zemla, Derek;
Swanson, William;
Zurek, Eva;
Szczepankiewicz, Steven;
Kozik, Mariusz

Publication type:

Article

Looking at high‐pressure electrides through the lens of quantum crystallography: the case of simple cubic calcium.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2025, v. 81, n. 2, p. 256, doi. 10.1107/S2052520625001647

By:

Racioppi, Stefano;
Zurek, Eva

Publication type:

Article

Materials under high pressure: a chemical perspective.

Published in:

Applied Physics A: Materials Science & Processing, 2022, v. 128, n. 5, p. 1, doi. 10.1007/s00339-022-05576-z

By:

Hilleke, Katerina P.;
Bi, Tiange;
Zurek, Eva

Publication type:

Article

On the Electride Nature of Na‐hP4.

Published in:

Angewandte Chemie International Edition, 2023, v. 62, n. 48, p. 1, doi. 10.1002/anie.202310802

By:

Racioppi, Stefano;
Storm, Christian V.;
McMahon, Malcolm I.;
Zurek, Eva

Publication type:

Article

Corrigendum: Ultra‐Tight Host‐Guest Binding with Exceptionally Strong Positive Cooperativity.

Published in:

2023

By:

Sobiech, Thomas A.;
Zhong, Yulong;
Miller, Daniel P.;
McGrath, Jillian K.;
Scalzo, Christina T.;
Redington, Morgan C.;
Zurek, Eva;
Gong, Bing

Publication type:

Correction Notice

Ultra‐Tight Host‐Guest Binding with Exceptionally Strong Positive Cooperativity.

Published in:

Angewandte Chemie International Edition, 2022, v. 61, n. 50, p. 1, doi. 10.1002/anie.202213467

By:

Sobiech, Thomas A.;
Zhong, Yulong;
Miller, Daniel P.;
McGrath, Jillian K.;
Scalzo, Christina T.;
Redington, Morgan C.;
Zurek, Eva;
Gong, Bing

Publication type:

Article

Rational Design of Superconducting Metal Hydrides via Chemical Pressure Tuning.

Published in:

Angewandte Chemie International Edition, 2022, v. 61, n. 38, p. 1, doi. 10.1002/anie.202207589

By:

Hilleke, Katerina P.;
Zurek, Eva

Publication type:

Article

The Microscopic Diamond Anvil Cell: Stabilization of Superhard, Superconducting Carbon Allotropes at Ambient Pressure.

Published in:

Angewandte Chemie International Edition, 2022, v. 61, n. 32, p. 1, doi. 10.1002/anie.202205129

By:

Wang, Xiaoyu;
Proserpio, Davide M.;
Oses, Corey;
Toher, Cormac;
Curtarolo, Stefano;
Zurek, Eva

Publication type:

Article

Why Mg2IrH6 Is Predicted to Be a High‐Temperature Superconductor, But Ca2IrH6 Is Not.

Published in:

Angewandte Chemie, 2024, v. 136, n. 52, p. 1, doi. 10.1002/ange.202412687

By:

Wang, Xiaoyu;
Pickett, Warren E.;
Hutcheon, Michael;
Prasankumar, Rohit P.;
Zurek, Eva

Publication type:

Article

Locking and Unlocking the Molecular Spin Crossover Transition.

Published in:

Advanced Materials, 2017, v. 29, n. 39, p. n/a, doi. 10.1002/adma.201702257

By:

Zhang, Xin;
Costa, Paulo S.;
Hooper, James;
Miller, Daniel P.;
N'Diaye, Alpha T.;
Beniwal, Sumit;
Jiang, Xuanyuan;
Yin, Yuewei;
Rosa, Patrick;
Routaboul, Lucie;
Gonidec, Mathieu;
Poggini, Lorenzo;
Braunstein, Pierre;
Doudin, Bernard;
Xu, Xiaoshan;
Enders, Axel;
Zurek, Eva;
Dowben, Peter A.

Publication type:

Article

Rubidium Polyhydrides Under Pressure: Emergence of the Linear H3− Species.

Published in:

Chemistry - A European Journal, 2012, v. 18, n. 16, p. 5013, doi. 10.1002/chem.201103205

By:

Hooper, James;
Zurek, Eva

Publication type:

Article

Superconducting Phases of Phosphorus Hydride Under Pressure: Stabilization by Mobile Molecular Hydrogen.

Published in:

Angewandte Chemie, 2017, v. 129, n. 34, p. 10326, doi. 10.1002/ange.201701660

By:

Bi, Tiange;
Miller, Daniel P.;
Shamp, Andrew;
Zurek, Eva

Publication type:

Article

Enantioselective Copper-Catalyzed Carboetherification of Unactivated Alkenes.

Published in:

Angewandte Chemie, 2014, v. 126, n. 25, p. 6501, doi. 10.1002/ange.201402462

By:

Bovino, Michael T.;
Liwosz, Timothy W.;
Kendel, Nicole E.;
Miller, Yan;
Tyminska, Nina;
Zurek, Eva;
Chemler, Sherry R.

Publication type:

Article

Efficient modelling of anharmonicity and quantum effects in PdCuH2 with machine learning potentials.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01553-1

By:

Belli, Francesco;
Zurek, Eva

Publication type:

Article

Machine learned interatomic potentials for ternary carbides trained on the AFLOW database.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01321-7

By:

Roberts, Josiah;
Rijal, Biswas;
Divilov, Simon;
Maria, Jon-Paul;
Fahrenholtz, William G.;
Wolfe, Douglas E.;
Brenner, Donald W.;
Curtarolo, Stefano;
Zurek, Eva

Publication type:

Article

Hydrides of the Alkali Metals and Alkaline Earth Metals Under Pressure.

Published in:

Comments on Inorganic Chemistry, 2017, v. 37, n. 2, p. 78, doi. 10.1080/02603594.2016.1196679

By:

Zurek, Eva

Publication type:

Article

Cover Picture: Lithium Subhydrides under Pressure and Their Superatom-like Building Blocks (ChemPlusChem 11/2012).

Published in:

ChemPlusChem, 2012, v. 77, n. 11, p. 959, doi. 10.1002/cplu.201290047

By:

Hooper, James;
Zurek, Eva

Publication type:

Article

Lithium Subhydrides under Pressure and Their Superatom-like Building Blocks.

Published in:

ChemPlusChem, 2012, v. 77, n. 11, p. 969, doi. 10.1002/cplu.201200130

By:

Hooper, James;
Zurek, Eva

Publication type:

Article

Bipolar HiPIMS kick‐pulse for high hardness in high‐entropy boride thin films.

Published in:

Journal of the American Ceramic Society, 2025, v. 108, n. 3, p. 1, doi. 10.1111/jace.20257

By:

McIlwaine, Nathaniel S.;
Rios, Nestor O. Marquez;
Zurek, Eva;
Brenner, Donald W.;
Fahrenholtz, William G.;
Curtarolo, Stefano;
Wolfe, Douglas E.;
Maria, Jon‐Paul

Publication type:

Article

A super‐hard high entropy boride containing Hf, Mo, Ti, V, and W.

Published in:

Journal of the American Ceramic Society, 2024, v. 107, n. 7, p. 4430, doi. 10.1111/jace.19795

By:

Filipovic, Suzana;
Obradovic, Nina;
Hilmas, Greg E.;
Fahrenholtz, William G.;
Brenner, Donald W.;
Maria, Jon‐Paul;
Wolfe, Douglas E.;
Zurek, Eva;
Campilongo, Xiomara;
Curtarolo, Stefano

Publication type:

Article

Predicting superhard materials via a machine learning informed evolutionary structure search.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0226-8

By:

Avery, Patrick;
Wang, Xiaoyu;
Oses, Corey;
Gossett, Eric;
Proserpio, Davide M.;
Toher, Cormac;
Curtarolo, Stefano;
Zurek, Eva

Publication type:

Article

Building egg-tray-shaped graphenes that have superior mechanical strength and band gap.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0211-2

By:

Liu, Wei;
Zhao, Lei;
Zurek, Eva;
Xia, Jing;
Zheng, Yong-hao;
Lin, Hai-qing;
Liu, Jing-yao;
Miao, Mao-sheng

Publication type:

Article

Superconducting Phases of Phosphorus Hydride Under Pressure: Stabilization by Mobile Molecular Hydrogen.

Published in:

Angewandte Chemie International Edition, 2017, v. 56, n. 34, p. 10192, doi. 10.1002/anie.201701660

By:

Bi, Tiange;
Miller, Daniel P.;
Shamp, Andrew;
Zurek, Eva

Publication type:

Article

Enantioselective Copper-Catalyzed Carboetherification of Unactivated Alkenes.

Published in:

Angewandte Chemie International Edition, 2014, v. 53, n. 25, p. 6383, doi. 10.1002/anie.201402462

By:

Bovino, Michael T.;
Liwosz, Timothy W.;
Kendel, Nicole E.;
Miller, Yan;
Tyminska, Nina;
Zurek, Eva;
Chemler, Sherry R.

Publication type:

Article

NMR computations for carbon nanotubes from first principles: Present status and future directions.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 14, p. 3343, doi. 10.1002/qua.22211

By:

Zurek, Eva;
Autschbach, Jochen

Publication type:

Article

Why Mg2IrH6 Is Predicted to Be a High‐Temperature Superconductor, But Ca2IrH6 Is Not.

Published in:

Angewandte Chemie International Edition, 2024, v. 63, n. 52, p. 1, doi. 10.1002/anie.202412687

By:

Wang, Xiaoyu;
Pickett, Warren E.;
Hutcheon, Michael;
Prasankumar, Rohit P.;
Zurek, Eva

Publication type:

Article