Electron Localization-Delocalization Matrices
This book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations. Although either of the fields have developed their own techniques, problems, methods, and favorite benchmark cases independent from each...
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| Autores principales: | , , |
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| Autor Corporativo: | |
| Formato: | Electrónico eBook |
| Lenguaje: | inglés |
| Publicado: |
Cham :
Springer International Publishing : Imprint: Springer,
2024.
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| Edición: | 1st ed. 2024. |
| Colección: | Lecture Notes in Chemistry,
112 |
| Materias: | |
| Acceso en línea: | https://doi.org/10.1007/978-3-031-51434-0 |
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Tabla de Contenidos:
- 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.