Structure, stability, infrared spectra, and bonding of OHm(H2O)7 (m = 0, ±1) clusters. Ab initio study combining the particle swarm optimization algorithm

Structural evolution from exohedral to endohedral geometries, dynamical fluxionality, and structural forms of medium-sized anionic and neutral Au₂Si_n (n = 8–20) clusters

Two-dimensional Ga₂O₂ monolayer with tunable band gap and high hole mobility

Prediction of semiconducting SiP2 monolayer with negative Possion’s ratio, ultrahigh carrier mobility and CO₂ capture ability

Theoretical study on novel orthorhombic ternary monocarbides M_0.5Re_0.5C (M=V, Nb, Ta) from first-principles calculations

Systematic study on mechanical and electronic properties of ternary VAlN, TiAlN and WAlN systems by first-principles calculations

Prediction of superconductivity in pressure-induced new silicon boride phases

Nonlocal kinetic energy density functionals for isolated systems obtained via local density approximation kernels

First-principles study of high-pressure phase stability and superconductivity of Bi₄I₄

Emergent superconductivity in two-dimensional NiTe₂ crystals