The XtalOpt evolutionary algorithm for crystal structure prediction Z Falls, P Avery, X Wang, KP Hilleke, E Zurek
The Journal of Physical Chemistry C 125 (3), 1601-1620, 2020
60 2020 Tuning chemical precompression: Theoretical design and crystal chemistry of novel hydrides in the quest for warm and light superconductivity at ambient pressures KP Hilleke, E Zurek
Journal of Applied Physics 131 (7), 2022
38 2022 Discerning Chemical Pressure amidst Weak Potentials: Vibrational Modes and Dumbbell/Atom Substitution in Intermetallic Aluminides KP Hilleke, DC Fredrickson
The Journal of Physical Chemistry A 122 (42), 8412-8426, 2018
37 2018 Structure, stability, and superconductivity of N-doped lutetium hydrides at kbar pressures KP Hilleke, X Wang, D Luo, N Geng, B Wang, F Belli, E Zurek
Physical Review B 108 (1), 014511, 2023
30 2023 Conventional High-Temperature Superconductivity in Metallic, Covalently Bonded, Binary-Guest C–B Clathrates N Geng, KP Hilleke, L Zhu, X Wang, TA Strobel, E Zurek
Journal of the American Chemical Society 145 (3), 1696-1706, 2023
25 2023 Rational design of superconducting metal hydrides via chemical pressure tuning KP Hilleke, E Zurek
Angewandte Chemie International Edition 61 (38), e202207589, 2022
22 2022 Materials under high pressure: a chemical perspective KP Hilleke, T Bi, E Zurek
Applied Physics A 128 (5), 441, 2022
19 2022 Substitution Patterns Understood through Chemical Pressure Analysis: Atom/Dumbbell and Ru/Co Ordering in Derivatives of YCo5 KP Hilleke, RT Fredrickson, AI Vinokur, DC Fredrickson
Crystal Growth & Design 17 (4), 1610-1619, 2017
18 2017 Principles of weakly ordered domains in intermetallics: the cooperative effects of atomic packing and electronics in Fe2Al5 AI Vinokur, KP Hilleke, DC Fredrickson
Acta Crystallographica Section A: Foundations and Advances 75 (2), 297-306, 2019
13 2019 Structural motifs and bonding in two families of boron structures predicted at megabar pressures KP Hilleke, T Ogitsu, S Zhang, E Zurek
Physical Review Materials 5 (5), 053605, 2021
10 2021 RbB3 Si3 : An Alkali Metal Borosilicide that is Metastable and Superconducting at 1 atm X Cui, KP Hilleke, X Wang, M Lu, M Zhang, E Zurek, W Li, D Zhang, Y Yan, ...
The Journal of Physical Chemistry C 124 (27), 14826-14831, 2020
9 2020 Pressure-Induced Superconductivity in the Wide-Band-Gap Semiconductor Cu2 Br2 Se6 with a Robust Framework W Cai, W Lin, Y Yan, KP Hilleke, J Coles, JK Bao, J Xu, D Zhang, ...
Chemistry of Materials 32 (14), 6237-6246, 2020
7 2020 Dilute carbon in H3 S under pressure X Wang, T Bi, KP Hilleke, A Lamichhane, RJ Hemley, E Zurek
npj Computational Materials 8 (1), 87, 2022
6 2022 Structural Plasticity in the Frank‐Kasper Realm: Chemical Pressure Roles of the μ ‐ and χ‐Phase Units in the Mo−Fe−Cr System KP Hilleke, KR Kamp, Y Lin, DC Fredrickson
Zeitschrift für anorganische und allgemeine Chemie 647 (2-3), 64-74, 2021
6 2021 Self-Consistent Chemical Pressure Analysis: Resolving Atomic Packing Effects through the Iterative Partitioning of Space and Energy KM Sanders, JS Van Buskirk, KP Hilleke, DC Fredrickson
Journal of Chemical Theory and Computation 19 (13), 4273-4285, 2023
4 2023 A Little Bit of Carbon Can do a Lot for Superconductivity in H S X Wang, T Bi, KP Hilleke, A Lamichhane, RJ Hemley, E Zurek
arXiv preprint arXiv:2109.09898, 2021
4 2021 Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases B Wang, KP Hilleke, S Hajinazar, G Frapper, E Zurek
Journal of Chemical Theory and Computation 19 (21), 7960-7971, 2023
2 2023 Emergent Transitions: Discord between Electronic and Chemical Pressure Effects in the RE Al3 (RE = Sc, Y, Lanthanides) Series A Lim, KP Hilleke, DC Fredrickson
Inorganic Chemistry 62 (11), 4405-4416, 2023
2 2023 Superconductivity in CH4 and Containing Compounds Derived from the High-Pressure Superhydrides N Geng, KP Hilleke, F Belli, PK Das, E Zurek
Materials Today Physics, 101443, 2024
1 2024 Topological electride phase of sodium at high pressures and temperatures B Wang, KP Hilleke, X Wang, DN Polsin, E Zurek
Physical Review B 107 (18), 184101, 2023
1 2023