8 citations · 9 across the 4 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…
Emergence of novel hydrogen chlorides under high pressure
Qingfeng Zeng, Shuyin Yu, Duan Li +2
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium…
Phase stability, chemical bonding and mechanical properties of titanium nitrides: A first-principles study
Shuyin Yu, Qingfeng Zeng, Artem R. Oganov +2
We have performed first-principles evolutionary searches for all stable titanium nitrides and have found, in addition to the well-known rocksalt-type TiN, new ground states TiN…
Exploration of stable compounds, crystal structures, and superconductivity in the Be-H system
Shuyin Yu, Qingfeng Zeng, Artem R. Oganov +3
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH re…