№ files_lp_4_process_3_109449
File format: docx Character count: 51320 File size: 3834 KB
Year: 2026
Region / Institution: Lakehead University, Thunder Bay, Ontario, Canada
Subject: Computational Chemistry, Conformational Analysis, Quantum Chemistry
Document Type: Research Article
Department: Department of Chemistry
Authors: Pomila, Robert Mawhinney
Keywords: QTAIM, Electron density analysis, Localization–Delocalization Matrix, Frobenius distance, Conformational analysis, Delocalization index
Methodology: LDM calculation, Frobenius distance, Conformer sampling, ωB97X-D/6-311G(2d,p) optimization
Molecular Systems: Allyl mercaptan, 2-propenesulfenic acid, diallyl monosulfide, diallyl disulfide, diallyl trisulfide, allicin, E/Z isomers of ajoene
Analysis Type: Pairwise comparison of electron density matrices, Boltzmann weighting
Data Points: 630 unique conformers
Target Audience: Chemists, Computational Chemists, Molecular Modelers
Price: 8 / 10 USD
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