Electronic Shell Study of Prolate Lin (n=15-17) Clusters: Magnetic Superatomic Molecules

First principles study of post-boron carbide phases with icosahedra broken*

The ground-state structure and physical properties of YB3 predicted from First-Principles Calculations

Structural, mechanical and thermodynamic properties study on Mg–Y alloys from first-principles calculations

Theoretical research on novel monoclinic Zr2B5 from first principles calculations

First-principles study of Ca5N₄ at high pressure

Theoretical calculations of stabilities and properties of transition metal borocarbides TM₃B₃C and TM₄B₃C₂ compound

High-pressure structure prediction and high-temperature structural stability of periclase

Discovery of TaFeSb-based half-Heuslers with high thermoelectric performance

Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity