Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

Pressure-induced stability and polymeric nitrogen in alkaline earth metal N-rich nitrides (XN₆, X=Ca, Sr and Ba): a first-principles study

The effect of size, charge state and composition on the binding of propene to yttrium-doped gold clusters

IrN₄ and IrN₇ as potential high-energy-density materials

Potassium-activated anionic copper and covalent Cu–Cu bonding in compressed K– Cu compounds

Ammonium fluoride’s analogy to ice: Possibilities and limitations

Structural, Topological, and Superconducting Properties of Two‐Dimensional Tellurium Allotropes from Ab Initio Predictions

Discovery of New Phases of Bismuth Oxyselenide Semiconductor Bi₂OSe₂ by Global Structure Search Approach

Crystal stabilities and electronic properties of thorium silicide under ambient conditions and high pressures from a first-principles study

Beryllium and Magnesium Metal Clusters: New Globally Stable Structures and G_oW₀ Calculations