QTAIM-analysis
Abstract
This repository contains all files associated with the QTAIM and electronic-structure analyses reported in the manuscript: "Quantum Chemical Topology and Energetic Analysis of Psychedelic and Non-Psychedelic Ligands in Coordination-Sphere Models of the Human 5-HT2A Receptor." For completeness and reproducibility, the repository includes molecular structures, wavefunctions, topological analyses, and visualization files for all ligands in both first- and second-coordination-sphere models.
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