Hard and superconducting cubic boron phase via swarm-intelligence structural prediction driven by a machine-learning potential

Phase stability and superconductivity of lead hydrides at high pressure

Structural and magnetic properties of two-dimensional layered BiFeO3 from first principles

Machine learning metadynamics simulation of reconstructive phase transition

Stability of the peroxide group in BaO₂ under high pressure

Pressure-induced yttrium oxides with unconventional stoichiometries and novel properties

Electronic, optical, and water solubility properties of two-dimensional layered SnSi₂N₄ from first principles

Theoretical prediction of room-temperature two-dimensional ferromagnetism in an yttrium iodide electride

Zintl chemistry leading to ultralow thermal conductivity, semiconducting behavior, and high thermoelectric performance of hexagonal KBaBi

Stability of Ca(OH)₂ at Earth’s deep lower mantle conditions