Crystalline LiN5 Predicted from First-Principles as a Possible High-Energy Material

Stabilization of Fullerene-like Boron Cages by Transition Metal Encapsulation

Two-Dimensional Boron-Nitrogen-Carbon Monolayers with Tunable Direct Band Gaps

Self-assembly of metal atoms (Na, K, Ca) on graphene

Prediction of Stable Ruthenium Silicides from First-principles Calculations: Stoichiometries, Crystal Structures, and Physical Properties

Computational Analysis of Stable Hard Structures in the Ti–B System

Three dimensional graphdiyne polymers with tunable band gaps

Exotic stable cesium polynitrides at high pressure

Evolution of crystal and electronic structures of magnesium dicarbide at high pressure

Layered polymeric nitrogen in RbN3 at high pressures