Prediction of pressure-induced phase transformations in Mg₃As₂

Study of the Geometric Structures, Electronic and Magnetic Properties of Aluminium-Antimony Alloy Clusters

All‐metallic Zn=Zn double‐π bonded octahedral Zn₂M₄ (M=Li, Na) clusters with negative oxidation state of Zinc

Impact of organic molecule rotation on the optoelectronic properties of hybrid halide perovskites

Experimental and theoretical study of microstructural characteristics and phase stability in equiatomic CrFeMoV alloy

Ti-fraction-induced electronic and magnetic transformations in titanium oxide films

Structures and bonding properties of CPt₂^-/0 and CPt₂H^-/0: Anion photoelectron spectroscopy and quantum chemical calculations

Face-Sharing Homo- and Hetero-Bitetrahexahedral Superatomic Molecules M₁M₂@Li₂₀ (M₁/M₂ = Ti and W)

Rational design of new phases of tin monosulfide by first-principles structure searches

Structure, charge transfer, and superconductivity of M-doped phenanthrene (M = Al, Ga, and In): A comparative study of K-doped cases