Matta C. Electron Localization-Delocalization Matrices 2024

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Matta C. Electron Localization-Delocalization Matrices 2024

Textbook in PDF format This monograph introduces a new method that converts computational chemistry results into a set of tools to predict the activities and/or properties of a series of compounds. It uses Richard F. W. Bader’s Quantum Theory of Atoms in Molecules (QTAIM) starting from a topographical and topological analysis of the molecular electron density to provide a bookkeeping of electrons localized in, and delocalized between, atoms in a molecule, a complex, or a crystal. The method outlined in this monograph extracts molecular descriptors from the QTAIM numerical integration results which are then used to solve concrete experimental chemistry problems. Preface An Introduction to Electron Localization-Delocalization Matrices The Physics of Electron Localization and Delocalization The Quantum Theory of Atoms in Molecules and Electron Localization and Delocalization Localization-Delocalization Matrix Representation of Molecules Molecular Fingerprinting using Localization-Delocalization Matrices: Computational Aspects Principal Component Analysis of Localization-Delocalization Matrices Localization-Delocalization Matrices Analysis for Corrosion Inhibition Localization-Delocalization Matrices Analysis in Predicting Mosquito Repellency Modeling Enzyme-Substrate Interaction with Localization-Delocalization Matrices Localization-Delocalization Matrices of Large Systems Closing Remarks