Matta / Ayers / Cook

Electron Localization-Delocalization Matrices

sofort lieferbar!

160,49 €

Preisangaben inkl. MwSt. Abhängig von der Lieferadresse kann die MwSt. an der Kasse variieren. Weitere Informationen

auch verfügbar als Buch (Hardcover) für 160,49 €

eBook. PDF

eBook

2024

222 S. XIX, 222 p. 88 illus., 66 illus. in color..

In englischer Sprache

Springer International Publishing. ISBN 978-3-031-51434-0

Das Werk ist Teil der Reihe: Lecture Notes in Chemistry

Produktbeschreibung

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 repelling activity, ionic liquid properties, local aromaticity of ring molecules, log P's, pKa's, LD50, corrosion inhibition activities, and Lewis acidities and basicities - to only name a few. The free downloadable software helps readers automate the analysis of the matrices described in this book and hence facilitates application of the described methodology.

Topseller & Empfehlungen für Sie

Ihre zuletzt angesehenen Produkte

Autorinnen/Autoren

  • Rezensionen

    Dieses Set enthält folgende Produkte:
      Auch in folgendem Set erhältlich:

      • nach oben

        Ihre Daten werden geladen ...