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Bücher Englische Bücher Wissen & Bildung Naturwissenschaft, Medizin, Informatik, Technik Chemie Theoretische Chemie Electron Localization-Delocalization Matrices
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Electron Localization-Delocalization Matrices
Chérif F. Matta, Paul W. Ayers, Ronald Cook (Gebundene Ausgabe, Englisch)
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Beschreibung
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. Dieses Produkt haben wir gerade leider nicht auf Lager.
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Technische Daten
Erscheinungsdatum
03.05.2024
Sprache
Englisch
EAN
9783031514326
Herausgeber
Springer International Publishing
Serien- oder Bandtitel
Lecture Notes in Chemistry
Sonderedition
Nein
Autor
Chérif F. Matta, Paul W. Ayers, Ronald Cook
Seitenanzahl
222
Einbandart
Gebundene Ausgabe
Schlagwörter
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
Thema-Inhalt
PNRP - Quanten- und theoretische Chemie
PHU - Mathematische Physik
PNRA - Chemoinformatik
PBW - Angewandte Mathematik
PBT - Wahrscheinlichkeitsrechnung und Statistik
Höhe
235 mm
Breite
15.5 cm
Transparenz & Sicherheit
Hersteller: Springer, Europaplatz 3, Heidelberg, Deutschland, 69115, ProductSafety@springernature.com, Springer Nature Customer Service Center GmbH
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