Prediction of HfB3 from first-principles calculations: crystal structures, stabilities, electronic properties and hardnesse

Structural, electronic and optical properties of RbSnCl₃: A first-principles calculation

Probing the structural evolution and bonding properties of Pt_nC₂^-/o (n = 1–7) clusters by density functional calculations

Probing the geometric structures and electronic properties of anionic and neutral Pt₃C₂ clusters by density functional calculations

Structures and bonding properties of Pd_nC₂^-/o (n = 1–7) clusters

Probing the geometric structures and bonding properties in Nb₂Si₂₀^-/o clusters by density functional theory calculations

Probing the structures and properties of Ti₂Si₂₀^-/o clusters by density functional theory calculations

Exploring the structural evolution and electronic properties of medium-sized Nb₂Si_n^-/o (n = 13–20) clusters by density functional theory calculations

Pressure-induced structural phase transformation of yttrium diborocarbide at high pressure

Atomically thin mononitrides SiN and GeN: New two-dimensional wide band gap semiconductors