Pressure-Induced Phase Transition and Mechanical Properties of Mg₂Sr Intermetallics

Structure determination and stability for Pa-Si, Np-Si and U-X-Si (X = Mo, Th, Np) phases from first-principles

Prediction of Pressure-Induced Structural Transition and Mechanical Properties of MgY from First-Principle Calculations

Novel high-pressure phases of AlP from first principles

First-principles investigations of the structure and physical properties for new TcN crystal structure

Systematic theoretical investigation of structure and electronic properties of pure copper and lithium doped copper clusters

Determination of the high pressure phases of CaWO₄ by CALYPSO and X-ray diffraction studies

Density functional theory study of the structures and electronic properties of copper and sulfur doped copper clusters

Ab initio investigation of structure, stability, polarizability, and electronic structure of Ga₄As₄ cluster

First-principles prediction of MgB₂-like NaBC: A more promising high-temperature superconducting material than LiBC