Perfect cubic La-doped boron clusters La₆&[La@B₂₄]+/0 as the embryos of low-dimensional lanthanide boride nanomaterials

The geometrical structure and electronic properties of trivalent Ho³⁺ doped Y₂O₃ crystals: a first-principles study

Prediction of stable energetic beryllium pentazolate salt under ambient conditions

Analysis of the structures, stabilities and electronic properties of MB16- (M=V, Cr, Mn, Fe, Co, Ni) clusters and assembly

All‐Metallic Zn=Zn Double‐π Bonded Octahedral Zn₂M₄ (M=Li, Na) Clusters with Negative Oxidation State of Zinc

YS₂ monolayer as a high-efficient anode material for rechargeable Li-ion and Na-ion batteries

Environment-dependent edge reconstruction of transition metal dichalcogenides: a global search

Ab initio study of the miscibility for solid hydrogen–helium mixtures at high pressure

Sustainable utilization of chlorine via converting HCl to Cl₂ over a robust copper catalyst

Searching new structures of beryllium‐doped in small‐sized magnesium clusters: Be₂Mg_n^Q (Q = 0, −1; n = 1–11) clusters DFT study