Superconductivity in Mo-P Compounds Under Pressure and in Double-Weyl Semimetal Hex-MoP₂

Predicted structures and superconductivity of LiYH_n (n = 5–10) under high pressure

Structural diversity and hydrogen storage properties in the system K-Si-H

Prediction of the Be2B2 monolayer: an ultrahigh capacity anode material for Li-ion and Na-ion batteries

Predicted crystal structures of xenon and alkali metals under high pressures

A novel PdC monolayer with fully dispersed Pd atoms and a rigid carbon backbone: an intrinsic versatile electrocatalyst for overall water splitting and the corresponding reverse reaction

Prediction of novel boron–carbon based clathrates

A new direct band gap Si–Ge allotrope with advanced electronic and optical properties

Two-dimensional carbon materials with an anisotropic Dirac cone: high stability and tunable Fermi velocity

Structural, Electronic and Optical Properties of four α-Se-based Heterostructures with Hyperbolic Characteristics