Chemical Applications Of Electron Localization Delocalization Matrices Ldms With An Emphasis On Predicting Molecular Properties
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Electron Localization Delocalization Matrices
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Author : Chérif F. Matta
language : en
Publisher: Springer Nature
Release Date : 2024-05-02
Electron Localization Delocalization Matrices written by Chérif F. Matta and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-05-02 with Science categories.
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.
Chemical Applications Of Electron Localization Delocalization Matrices Ldms With An Emphasis On Predicting Molecular Properties
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Author : Ismat Sumar
language : en
Publisher:
Release Date : 2016
Chemical Applications Of Electron Localization Delocalization Matrices Ldms With An Emphasis On Predicting Molecular Properties written by Ismat Sumar and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016 with Electrons categories.
Applications Of Topological Methods In Molecular Chemistry
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Author : Remi Chauvin
language : en
Publisher: Springer
Release Date : 2016-04-19
Applications Of Topological Methods In Molecular Chemistry written by Remi Chauvin and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Science categories.
This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.