The effect of silicon doping on the geometrical structures, stability, and electronic and spectral properties of magnesium clusters: DFT study of SiMg_n (n = 1‐12) clusters

Electronic and vibrational spectroscopy of miscible MgO–ZnO ternary alloys

A first-principles prediction of an sp³ carbon allotrope comprising four-, five-, six-, and eight-member rings

Predicted high-temperature superconductivity in cerium hydrides at high pressures

First-principles study on crystal structures and superconductivity of molybdenum hydrides under high pressure

Ab initio study of pressure–induced metallization and superconductivity in orthorhombic LiBH₂ phase under ultra-high pressure

Properties of RhP predicted by first-principles

On the structures, electronic properties, and superhalogen regulation of the MnB₆^- cluster: A density functional theory investigation

Prediction of three-dimensional B₃N₅ with one-dimensional metallicity

Structural and electronic properties of halogen (X)-doped aluminium clusters