Matta C. Electron Localization-Delocalization Matrices 2024

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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