Accelerating CALYPSO Structure Prediction by Data-driven Learning of Potential Energy Surface

Computational studies of electrochemical CO₂ reduction on chalcogen doped Cu₄ cluster

Pressure induced evolution of structures and properties of iron tetraboride

Spin-orbit coupling effect on structural and magnetic properties of Co_nRh_13-n (n = 0–13) clusters

Structural phase transition and bonding properties of high-pressure polymeric CaN₃

Crystal structures of transition metal pernitrides predicted from first principles

Theoretical research on novel orthorhombic tungsten dinitride from first principles calculations

Global minimum beryllium hydride sheet with novel negative Poisson's ratio: first-principles calculations

A new tetragonal superhard metallic carbon allotrope

Predicted semiconducting beryllium sulfides in 3D and 2D configurations: Insights from first-principles calculations