Unique Zigzag-Shaped Buckling Zn₂C Monolayer with Strain-Tunable Band Gap and Negative Poisson Ratio

Deciphering the Microstructure and Energy-Level Splitting of Tm³⁺-Doped Yttrium Aluminum Garnet

Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study

First-principles investigation of BiVO₃ for thermochemical water splitting

Ab initio study of medium sized boron-doped silicon clusters Si_nB_m, n = 11–13, m = 1–3†

Viable aromatic Be_nH_n stars enclosing a planar hypercoordinate boron or late transition metal

Metal–semiconductor transition of two-dimensional Mg₂C monolayer induced by biaxial tensile strain

Probing the structural, electronic and magnetic properties of Ag_nSc (n = 1–16) clusters

Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B12 ligand framework

Pressure-induced phase transition, metallization and superconductivity in ZrS₂