Electron Localization-Delocalization Matrices , 1st ed. 2024 Lecture Notes in Chemistry Series, Vol. 112
Auteurs : Matta Chérif F., Ayers Paul W., Cook Ronald
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.
Ronald L. Cook is currently the CTO of Molecular Design Innovations, LLC., 754 S Brau
Date de parution : 04-2024
Ouvrage de 220 p.
15.5x23.5 cm
Thèmes d’Electron Localization-Delocalization Matrices :
Mots-clés :
Atoms in molecules; Chemical graph theory; Electronic structure theory; Matrix representation of molecules; Neural networks; Principal component analysis; Quantitative structure–activity relationship (QSAR); Quantitative structure–property relationship (QSPR); Simulation molecular properties