Solvent effects on the structures and binding energies of arsine clusters (AsH3)n (n = 2–6): a DFT study with implicit solvation

Cooperative stability, many-body expansion, and σ-aromaticity of (LiH)n clusters (n = 1-6): A CCSD(T) study at the complete basis set limit.

We investigated the energetics and bonding of lithium hydride clusters (LiH)n (n = 1-6) using a composite ab initio scheme inspired by W2 theory to achieve sub-kcal/mol accuracy. This approach combines CCSD(T) results extrapolated to the complete basis set limit with a rigorous treatment of core-valence correlation, sc...

From Exposed to Encapsulated: Structural Evolution and Enhanced Stability of Sn-Doped Gold Clusters, SnAu n (n = 2–20), Revealed by DFT

A systematic density functional theory (DFT) investigation was conducted to explore the geometric evolution, electronic properties, and relative stability of tin-doped gold clusters SnAun (n = 2–20). The lowest-energy structures were identified using the CALYPSO structure prediction method and refined at the B3PW91/LAN...

Theoretical analysis on the structural, electronic, and intermolecular interaction features of the CL20/1-AMTN cocrystal

Structural Evolution, Electronic, Bonding, and Magnetic Properties of Ti2Bn (n = 2-16) Clusters: A Computational Study.

The structural evolution, bonding characteristics, and electronic and magnetic properties of Ti2Bn (n = 2-16) clusters have been systematically investigated. The results reveal that small clusters (n = 2-5) adopt open inverse-sandwich structures, while perfect inverse-sandwich configurations are formed at n = 6 and 7....

Structure Prediction, Bonding Analysis, and Stability of Small Lithium-Nitrogen Clusters LixNy (x + y=6): A Computational Investigation

DFT-based analysis of the structural, electronic, optical, mechanical and thermodynamic characteristics of Rb 2 YAuX 6 (X = Br, Cl) double perovskites for energy conversion applications