Electron Localization-Delocalization Matrices

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.

Este título pertence ao(s) assunto(s) indicados(s). Para ver outros títulos clique no assunto desejado.

• Química física
• Matemática aplicada
• Química quântica e teórica
• Física Matemática
• Modelagem computacional e simulação
• Probabilidade e Estatística

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