The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction
Falls, Zackary, Avery, Patrick, Wang, Xiaoyu, Hilleke, Katerina P, Zurek, Eva
Published in Journal of physical chemistry. C (28.01.2021)
Published in Journal of physical chemistry. C (28.01.2021)
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Journal Article
Dilute carbon in H3S under pressure
Wang, Xiaoyu, Bi, Tiange, Hilleke, Katerina P., Lamichhane, Anmol, Hemley, Russell J., Zurek, Eva
Published in npj computational materials (27.04.2022)
Published in npj computational materials (27.04.2022)
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Journal Article
Materials under high pressure: a chemical perspective
Hilleke, Katerina P., Bi, Tiange, Zurek, Eva
Published in Applied physics. A, Materials science & processing (01.05.2022)
Published in Applied physics. A, Materials science & processing (01.05.2022)
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Journal Article
Discerning Chemical Pressure amidst Weak Potentials: Vibrational Modes and Dumbbell/Atom Substitution in Intermetallic Aluminides
Hilleke, Katerina P, Fredrickson, Daniel C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.10.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (25.10.2018)
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Journal Article
Correction to “Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C–B Clathrates”
Geng, Nisha, Hilleke, Katerina P., Zhu, Li, Wang, Xiaoyu, Strobel, Timothy A., Zurek, Eva
Published in Journal of the American Chemical Society (31.05.2023)
Published in Journal of the American Chemical Society (31.05.2023)
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Journal Article
Self-Consistent Chemical Pressure Analysis: Resolving Atomic Packing Effects through the Iterative Partitioning of Space and Energy
Sanders, Kyana M., Van Buskirk, Jonathan S., Hilleke, Katerina P., Fredrickson, Daniel C.
Published in Journal of chemical theory and computation (11.07.2023)
Published in Journal of chemical theory and computation (11.07.2023)
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Journal Article
RbB3Si3: An Alkali Metal Borosilicide that is Metastable and Superconducting at 1 atm
Cui, Xiangyue, Hilleke, Katerina P, Wang, Xiaoyu, Lu, Mingchun, Zhang, Miao, Zurek, Eva, Li, Wenjing, Zhang, Dandan, Yan, Yan, Bi, Tiange
Published in Journal of physical chemistry. C (09.07.2020)
Published in Journal of physical chemistry. C (09.07.2020)
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Journal Article
Structural Plasticity in the Frank‐Kasper Realm: Chemical Pressure Roles of the μ‐ and χ‐Phase Units in the Mo−Fe−Cr System
Hilleke, Katerina P., Kamp, Kendall R., Lin, Yueai, Fredrickson, Daniel C.
Published in Zeitschrift für anorganische und allgemeine Chemie (1950) (11.02.2021)
Published in Zeitschrift für anorganische und allgemeine Chemie (1950) (11.02.2021)
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Journal Article
Pressure-Induced Superconductivity in the Wide-Band-Gap Semiconductor Cu2Br2Se6 with a Robust Framework
Cai, Weizhao, Lin, Wenwen, Yan, Yan, Hilleke, Katerina P, Coles, Jared, Bao, Jin-Ke, Xu, Jingui, Zhang, Dongzhou, Chung, Duck Young, Kanatzidis, Mercouri G, Zurek, Eva, Deemyad, Shanti
Published in Chemistry of materials (28.07.2020)
Published in Chemistry of materials (28.07.2020)
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Journal Article
Principles of weakly ordered domains in intermetallics: the cooperative effects of atomic packing and electronics in Fe2Al5
Vinokur, Anastasiya I., Hilleke, Katerina P., Fredrickson, Daniel C.
Published in Acta crystallographica. Section A, Foundations and advances (01.03.2019)
Published in Acta crystallographica. Section A, Foundations and advances (01.03.2019)
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Journal Article
Principles of weakly ordered domains in intermetallics: the cooperative effects of atomic packing and electronics in Fe 2 Al 5
Vinokur, Anastasiya I, Hilleke, Katerina P, Fredrickson, Daniel C
Published in Acta crystallographica. Section A, Foundations and advances (01.03.2019)
Published in Acta crystallographica. Section A, Foundations and advances (01.03.2019)
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Journal Article