271 citations · 1.6k across the 34 of their papers we have counts for
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Materials under high pressure: A chemical perspective
Katerina P. Hilleke, Tiange Bi, Eva Zurek
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - i…
Nature of the bonded-to-atomic transition in liquid silica to TPa pressures
Shuai Zhang, Miguel A. Morales, Raymond Jeanloz +3
First-principles calculations and analysis of the thermodynamic, structural, and electronic properties of liquid SiO characterize the bonded-to-atomic transition at 0.1--1.6 TP…
Tuning Chemical Precompression: Theoretical Design and Crystal Chemistry of Novel Hydrides in the Quest for Warm and Light Superconductivity at Ambient Pressures
Katerina P. Hilleke, Eva Zurek
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under p…
A Little Bit of Carbon Can do a Lot for Superconductivity in HS
Xiaoyu Wang, Tiange Bi, Katerina P. Hilleke +3
First-principles calculations were carried out to provide a chemical basis for proposed structures associated with the recently reported room-temperature superconductivity in a car…
Towards high-throughput superconductor discovery via machine learning
Stephen R. Xie, Y. Quan, Ajinkya Hire +5
Even though superconductivity has been studied intensively for more than a century, the vast majority of superconductivity research today is carried out in nearly the same manner a…
Structural Motifs and Bonding in Two Families of Boron Structures Predicted at Megabar Pressures
Katerina P. Hilleke, Eva Zurek, Tadashi Ogitsu +1
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure s…