Atomistic modeling of lithium materials from deep learning potential with ab initio accuracy

Unexpected d−p Orbital Covalent Interaction Between the Non-d-block Main-group Metal Tellurium and Fluorine at High Pressure

Theoretical study of geometry and electronic properties of medium-sized doped clusters Li₂B_n^0/− (n = 1–12)

Prediction of four Si₃N₄ compounds by first-principles calculations

Predicted bismuth–tellurium under high pressures

Two new barium phosphides predicted by first-principles evolutionary algorithm

Carbon materials: structures, properties, synthesis and applications

Theoretical Predition of Two-dimensional SiGeP₂ by the Global Optimization Method

Structural and electronic properties of neutral boron clusters doped with two potassium atoms

Formation of twelve-fold iodine coordination at high pressure