B6C8 and its anion: a planar dodecagon reinforced by the central strong B−B single bond and aromaticity

Predicted crystal structures of AlN₄ at high pressure

Pressure-Driven Ne-Bearing Polynitrides with Ultrahigh Energy Density

A DFT study of two-dimensional P₂Si monolayer modified by single transition metal (Sc-Cu) atoms for efficient electrocatalytic CO₂ reduction

Predicted Pressure-Induced High-Energy-Density Iron Pentazolate Salts

Pressure-induced Phase Transition in Transition Metal Trifluorides

First-principles Study of a New BP₂ Two-dimensional Material

Machine learning potential aided structure search for low-lying candidates of Au clusters

Predicting Novel Atomic structure of Lowest-energy Fe_nP_13-n (n=0-13) clusters: A New parameter for characterizing Chemical stability

New stable structures of OsN₄ predicted using first-principles calculations