First principles study on the structural, electronic and phonon properties of monolayer B₂Si

An Orthorhombic Phase of Superhard _o-BC₄N

Crystal structure prediction of ReN at high pressure: a new incompressible phase

Crystal structure prediction of ReN₂ under high pressure

Metallization and superconductivity in potassium-doped methane

Ab-initio calculations on the structural and electronic transport properties of five-atom GaN clusters

First-Principles Methods in the Investigation of the Chemical and Transport Properties of Materials under Extreme Conditions

The First Principles Study on Two Alloys of Cr₂ZnAl and Cr₂AgAl

First-principles study on the structural, elastic and electronic properties of the four Si₃Sb₄ compounds

o-C8 Carbon: a New Allotrope of Superhard Carbon