Si2Ge: A New VII-Type Clathrate with Ultralow Thermal Conductivity and High Thermoelectric Property

Probing the structural evolution and electronic properties of divalent metal Be₂Mgn clusters from small to medium-size

Structural, mechanical and electronic properties and hardness of ionic vanadium dihydrides under pressure from first-principles computations

Structure and Bonding of Molecular Stirrers with formula B₇M₂- and B₈M₂ (M=Zn, Cd, Hg)

Hidden Porous Boron Nitride as High-Efficiency Membrane for Hydrogen Purification

Unraveling the local structure and luminescence evolution in Nd3+-doped LiYF4 laser crystals: a new theoretical approach

Pressure-Stabilized Polymerization of Nitrogen in Alkaline-Earth-Metal strontium Nitrides

Dissociative Chemisorption of O₂ on Agn and Ag_n-1Ir (n=3-26) Clusters: A First-principle Study

The intrinsic magnetism, quantum anomalous Hall effect and Curie temperature in 2D transition metal trihalides

Mechanical properties of tantalum carbide from high-pressure/high-temperature synthesis and first-principles calculations