First-principles study on a new type of quaternary carbonitride VWCN with outstanding mechanical properties

Prediction of ternary alkaline-earth metal Sn(II) and Pb(II) chalcogenide semiconductors

Recoverable high-energy compounds by reacting methane and nitrogen under high pressure

Electron-phonon coupling superconductivity in two-dimensional orthorhombic MB₆(M=Mg,Ca,Ti,Y) and hexagonal MB₆(M=Mg,Ca,Sc,Ti)

Prediction of Li_nCd compounds with unusual stoichiometry and valence states

Ab-initio investigation of hydrogen-based high Tc superconductor that is stable in ambient environment

Probing the structural evolution, electronic and spectral properties of beryllium doped magnesium and their ions clusters

Inverse sandwich complexes of B₇M₂^-, B₈M₂, and B₉M₂⁺ (M = Zr, Hf): the nonclassical M–M bonds embedded in monocyclic boron rings

High-pressure formation of antimony nitrides: a first-principles study

Modifying structural polymorphs and tuning electronic properties in pressure-stabilized binary Ir–Sb phases