Can I read Electron Localization-Delocalization Matrices (Lecture Notes in Chemistry Book 112) on EtoBox?

Electron Localization-Delocalization Matrices (Lecture Notes in Chemistry Book 112) by Chérif F. Matta , Paul W. Ayers , Ronald Cook is a nonfiction available to read on EtoBox.

What is Electron Localization-Delocalization Matrices (Lecture Notes in Chemistry Book 112) about?

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 other, the authors have managed to bring them together by using the localization-delocalization matrix (LDM). The LDM is a novel molecular descriptor that fingerprints a molecule by condensing the complicated electronic information in one, mathematically manageable, object. In this book, the authors introduce the readers to modeling techniques based on LDMs. Their technique offers a high accuracy as well as robust predictive power, often dramatically surpassing the potential of either of the constituting methods on their own. In addition to the comprehensive and accessible introduction to this new field of theoretical chemistry, the authors offer their self-developed software free to download, so that readers can try running their own simulations. The described methods are very general and can easily be implemented for calculating various properties and parameters such as mosquito repel

Who reads Electron Localization-Delocalization Matrices (Lecture Notes in Chemistry Book 112)?

Author

Chérif F. Matta , Paul W. Ayers , Ronald Cook

Publisher

Springer International Publishing AG

Published

2024

Language

EN

ISBN

9783031514326

Category

nonfiction

Subjects

Science, Chemistry, Mathematics