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

Electronic and structural properties of ZnO, Fe₂O₃, and Al₂O₃ clusters interacted with graphene oxide: a combined DFT and experimental study

The work uses Density Functional Theory (DFT) with the B3LYP/LANL2DZ method to study the electronic and structural characteristics of Graphene Oxide (GrO) combined with ZnO, Fe₂O₃, and Al₂O₃. The research examines how GrO anchoring sites, including hydroxyl (-OH), epoxy (-O), and carboxyl (-COOH) groups, affect the per...

Computational Exploration of the Structural, Electronic and Nonlinear Optical Properties of Substituted Piperidine Scaffold: A DFT and Molecular Docking Approach

An investigation into the structural, electronic and reactive properties of a substituted piperidine scaffold were conducted using density functional theory (DFT) at the B3LYP/6-31 G(d) level of theory. Molecular geometry optimization established a stable equilibrium structure. Frontier molecular orbital (FMO) analysis...

A first-principles study on the structural and electronic properties of ZnO clusters

This work presents a first-principles study of the structural, energetic, and electronic properties of (ZnO)n clusters with n =1 ÷ 10. Various low-energy isomers were constructed and fully optimized using density functional theory within the DMol3 framework with the GGA–PBE functional. The most stable geometries were i...

Atomistic Insights of Orbital Engineering in a-CuO Through First-Principles Study

First-principles calculations were performed to investigate the structural, electronic, optical, and magnetic properties of amorphous CuO (a-CuO) through orbital engineering. The representative locally distorted CuO models were validated using the melt-quench molecular dynamics approach (MD), confirming the local struc...

First-principles study on structural, electronic, optical and thermal properties of halide double-perovskite Rb2InCuX6

Electronic Properties and Crystal Packing Interactions in Bismuth(III) Iodide Thioamide Complexes: A Combined DFT and Hirshfeld Surface Study

A series of experimentally characterized complexes were selected from the literature to determine the electronic properties, energy levels, and to investigate the formation of the crystal lattice of bismuth(III) halide complexes. In this study, emphasis was placed on the parameters of EHOMO (Highest Occupied Molecular...