Structural evolution and magnetic properties of ScLi_n (n=2~13) clusters: A PSO and DFT investigation

HfN₂ monolayer: A new direct-gap semiconductor with high and anisotropic carrier mobility

Ab initio investigation of pressure-induced structural transitions and electronic evolution of Th₃N₄

Orthorhombic carbon oC48: A new superhard carbon allotrope

Superconducting thorium hydrides under high pressure

Pressure-induced the formation of Mg(CH₃)₃ and Ca(CH₃)₂ studied by the first principles

The aromatic fullerene-like silicon cage with 12 Si₅ pentagons stabilized by a V₃ unit

Structural stabilities of iron silicides at high pressures and temperatures

Structures, stabilities and electronic properties of the bimetal V₂ -doped Si_n (n = 1–10) clusters: a density functional investigation

Ab initio study on crystal structure and phase stability of ZrC₂ under high pressure