Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H₂O)₆+

Ab Initio Study of Ionized Water Radical Cation (H₂O)₈+ in Combination with the Particle Swarm Optimization Method

A New Allotrope of Nitrogen as High-Energy Density Material

Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: a New Aromatic Homonuclear Metal Mg₁₇ Cluster

Structural elastic and thermodynamic properties of the tetragonal structure of germanium carbonitride

Global structure search and physical properties of Os₂C

Geometries, stabilities and electronic properties of Copper and Selenium Doped Copper Clusters: Density functional theory study

Structural, Electronic, and Magnetic Properties of Bimetallic Ni_mNb_n(m + n ≤ 8) Clusters: First Principle Study

Novel high-pressure phases of AlN:A first-principles study

Probing the structures, stabilities, and electronic properties of neutral and charged carbon-doped lithium CLi_n μ (n = 2–20, μ = 0, ±1) clusters from unbiased CALYPSO method