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Paul W. Ayers | Akateeminen Kirjakauppa

ELECTRON LOCALIZATION-DELOCALIZATION MATRICES

Electron Localization-Delocalization Matrices
Chérif F. Matta; Paul W. Ayers; Ronald Cook
Springer (2024)
Kovakantinen kirja
129,90
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Siirry koriin
Electron Localization-Delocalization Matrices
129,90 €
Springer
Sivumäärä: 222 sivua
Asu: Kovakantinen kirja
Painos: 2024
Julkaisuvuosi: 2024, 03.05.2024 (lisätietoa)
Kieli: Englanti
Tuotesarja: Lecture Notes in Chemistry 112
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. 


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Tilaustuote | Arvioimme, että tuote lähetetään meiltä noin 4-5 viikossa | Tilaa jouluksi viimeistään 27.11.2024
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Tampere
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ISBN:
9783031514326
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