First-principles study on structural, mechanical and electronic properties of thorium dichalcogenides under high pressure

Pressure-induced superconducting ternary hydride H₃SXe: A theoretical investigation

Ab initio investigation of possible lower-energy candidate structure for cationic water cluster (H₂O) ₁₂+ via particle swarm optimization method

Structural and Superconducting Properties of Tungsten Hydrides Under High Pressure

A new orthorhombic ground-state phase and mechanical strengths of ternary B₂CO compound

First-principles study on the phase transitions, crystal stabilities and thermodynamic properties of TiN under high pressure

A new superhard carbon allotrope: Orthorhombic C₂₀

Crystal structure prediction of uranium hydrides at high pressure: A new hydrogen-rich phase

Crystal structures of silicon-rich lithium silicides at high pressure

Structures, stabilities and electronic properties of boron-doped silicon clusters B₃Si_n (n=1–17) and their anions