Probing the structural evolution, electronic and vibrational properties of neutral and anionic calcium-doped magnesium clusters

Expanded spherical trihedral metallo-borospherenes of transition-metal doped boron clusters: TM₃B₁₅^q (TM = Zr, Hf; q = −1, 0, +1)

Theoretical prediction of superatomic orbitals in spherical trihedral metallo-borospherenes Be₃B₁₂^+1/+2

Stability, deformation, physical properties of novel hard B₂CO phases

Systematic research on gallium atom-doped neutral small- and medium-sized gas-phase magnesium clusters: A DFT study of GaMg_n (n=2–12) clusters

Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles

Structural evolution and hydrogen storage performance of Mg₃LaH_n (n= 9-20)

First-principle prediction of one-dimensional silicon allotropes: Promising new candidate for chemical and electrochemical hydrogen storage

First-principle prediction of one-dimensional silicon allotropes: Promising new candidate for chemical and electrochemical hydrogen storage

Anionic LaH₈- : A nanocluster-based hydrogen storage material