Prediction of a novel orthorhombic LiBH phase and hydrogen adsorption at ambient pressure

Investigation of mechanical and electronic properties of a novel quaternary transition-metal nitride Ti_0.25W_0.25V_0.25Ta_0.25N

Inquiring into geometric structures and electronic properties of sodium doped boron clusters: DFT study of NaB_n (n = 1–12) clusters

Crystal Structure, Electronic Structure, the Density of States, Optical Properties, and Superconducting Transition Temperature of ZrBeSi Crystal under Pressure

Prediction of four Si₃N₄ compounds by first-principles calculations

Two-Dimensional CrP₂ with high specific capacity and fast charge rate for lithium-ion battery

A ten-fold coordinated high-pressure structure in hafnium dihydrogen with increasing superconducting transition temperature induced by enhancive pressure

Predicting novel atomic structure of the lowest-energy Fe_nP_13-n (n = 0–13) clusters: A new parameter for characterizing chemical stability

Chair-like N66- in AlN₃ with high-energy density

New CNO Compounds as High Energy Density Materials