Predicted Formation of H₃+ in Solid Halogen Polyhydrides at High Pressure

First-Principles Investigations of Chirality in Trimetallic Alloy Clusters: AlMnAu_n (n=1-7)

Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters

Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh₂Si_nq (n=1-10, q=0, ±1)

Novel ultra-incompressible phases of Ru₂C

Structural Evolution of Tcn(n=4-20) Clusters from First-Principles Global Minimization

Prediction of novel hard Phases of Si₃N₄: First-principles calculations

Pressure-induced structural phase transition in iron phosphide

Pressure-induced phase transition of zinc nitride chlorine

Structural exploration and properties of (H2O)4+ cluster via ab initio in combination with particle swarm optimization method