271 citations · 1.6k across the 34 of their papers we have counts for
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Structurally Constrained Evolutionary Algorithm for the Discovery and Design of Metastable Phases
Busheng Wang, Katerina P. Hilleke, Samad Hajinazar +2
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure predic…
Structure, Stability and Superconductivity of N-doped Lutetium Hydrides at kbar Pressures
Katerina P. Hilleke, Xiaoyu Wang, Dongbao Luo +3
The structure of the material responsible for the room temperature and near ambient pressure superconductivity reported in an N-doped lutetium hydride [Nature, 615, 244 (2023)] has…
Intercalating Helium into A-site Vacant Perovskites
Stefano Racioppi, Maosheng Miao, Eva Zurek
Evolutionary searches were employed to predict the most stable structures of perovskites with helium atoms on their A-sites up to pressures of 10 GPa. The thermodynamics associated…
Crystal Chemistry at High Pressure
Katerina P. Hilleke, Eva Zurek
An overview of the behavior of materials at high pressure is presented, starting from the effects on single atoms driving electronic transitions and changes in periodic trends. A r…