207 citations · 598 across the 21 of their papers we have counts for
4 papers · 1 filter
High-throughput study of electrical conductivity in ordered metals
Thalis H. B. da Silva, Hai-Chen Wang, Tiago F. T. Cerqueira +3
We present a computational framework that integrates machine learning with high-throughput ab initio calculations to screen over 2.8 million compounds for metallic transport. We id…
Discovery of a low-density filled-ice phase in nitrogen hydrate at high pressure
Selene Berni, Sophie Espert, Tomasz Poreba +7
We map the high-pressure phase diagram of nitrogen hydrate up to 16 GPa at room temperature by combining neutron diffraction, Raman spectroscopy, and crystal structure prediction.…
HEX: High-pressure Elemental Xstals, a complete Database
Federico Giannessi, Simone Di Cataldo, Santanu Saha +1
This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table,…
Quantum lattice dynamics and their importance in ternary superhydride clathrates
Roman Lucrezi, Eva Kogler, Simone Di Cataldo +3
The quantum nature of the hydrogen lattice in superconducting hydrides can have crucial effects on the material's properties. Taking a detailed look at the dynamic stability of the…