Probing the Structural, Electronic, and Magnetic Properties of Ag_nV(n = 1–12) Clusters

Novel boron channel-based structure of boron carbide at high pressures

Effects of manganese doping on the structure evolution of small-sized boron clusters.

Superhard orthorhombic phase of B₂CO compound

Sn2Se3: A conducting crystalline mixed valent phase change memory compound

Stable BaCl solid at high pressure: Prediction and characterization using first principles approach

The novel structure and superconductivity of zirconium hydride

New multifunctional tungsten nitride with energetic N₆ and extreme hardness predicted from first principles

Structural, mechanical and electronic properties of CaB₂C₂ at high pressure

Unexpected Xe anions in XeLi_n intermetallic compounds