The stability of B₆ octahedron in BaB₆ under high pressure

Tuning metal cluster catalytic activity with morphology and composition: a DFT study of O2 dissociation at the global minimum of PtmPdn (_m+_n=5) clusters

Novel cubic-phase pyrochlore Sb(III)2Sn(IV)2O7 transformed from Sn(II)2Sb(V)2O7: First-principles calculation-based prediction and experimental evidence

B₄CN₃ and B₃CN₄ monolayers as the promising candidates for metal-free spintronic materials

Novel structures of oxygen adsorbed on a Zr(0001) surface predicted from first principles

Computational prediction of the diversity of monolayer boron phosphide allotropes

Dissociation products and structures of solid H₂S at high strong compression

High-temperature- and high-pressure-induced formation of the Laves-phase compound XeS₂

Structural and electronic phase transitions of ThS2 from first-principles calculations

Monoclinic high-pressure polymorph of AlOOH predicted from first principles