Electron Localization Delocalization Matrices
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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.
Quantum Crystallography
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Author : Chérif Matta
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2023-09-05
Quantum Crystallography written by Chérif Matta and has been published by Walter de Gruyter GmbH & Co KG this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-09-05 with Science categories.
Quantum crystallography (QCr) is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. Written by leading experts in the field, this book describes original quantum-mechanical approaches to obtain crystallographic data of enhanced value and explains how they correlate with real diffraction and scattering experiments. In particular, the book covers quantum N-representability, Clinton equations, kernel energy method (KEM), and quantum theory of atoms in molecules (QTAIM) methods and their applications in crystallographic studies. Readers will be interested in the Foreword written by Nobel Laureate Ada Yonath and the Epilogue by noted science philosopher Olimpia Lombardi.
In Silico Approaches To Macromolecular Chemistry
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Author : Minu Elizabeth Thomas
language : en
Publisher: Elsevier
Release Date : 2023-02-28
In Silico Approaches To Macromolecular Chemistry written by Minu Elizabeth Thomas and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-28 with Science categories.
Computational approaches offer researchers unique insights into the structure, characteristics, and properties of macromolecules. However, with applications across a broad range of areas, various methods have been developed for exploring macromolecules in in silico; therefore, it can be difficult for researchers to select the most appropriate method for their specific needs. Covering both biopolymers and synthetic polymers, In-Silico Approaches to Macromolecular Chemistry familiarizes readers with the theoretical tools and software appropriate for such studies. In addition to providing essential background knowledge on both computational tools and macromolecules, the book presents in-depth studies of in silico macromolecule chemistry, discusses and compares these with experimental studies, and highlights the future potential for such approaches. Written by specialists in their respective fields, this book helps students, researchers, and industry professionals gain a clear overview of the field, and furnishes them with the knowledge needed to understand and select the most appropriate tools for conducting and analyzing computational studies. - Highlights in silico studies of both bio and synthetic macromolecules in one book - Supports both learners and experts though a combination of detailed guidance and perspectives on the future potential for in silico approaches to macromolecules - Familiarizes readers with theoretical tools and software helping them select the best approach for their specific needs
Electron Density
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Author : Pratim Kumar Chattaraj
language : en
Publisher: John Wiley & Sons
Release Date : 2024-09-30
Electron Density written by Pratim Kumar Chattaraj and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-09-30 with Science categories.
Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science. Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences. Readers will also find: A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more Analysis of DFT applications including the determination of structural, magnetic, and electronic properties Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.
Quantum Geochemistry
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Author : Giulio Armando Ottonello
language : en
Publisher: Springer Nature
Release Date : 2024-05-08
Quantum Geochemistry written by Giulio Armando Ottonello and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-05-08 with Science categories.
This book summarizes recent impressive improvements in the application of Quantum Mechanics, coupled with the significant increase in both speed and storage capabilities of modern computers, that allow to depict the energy and reactive properties of chemically complex materials through first principles and destroy the dogmatic assumption that the natural complexity cannot be modeled. It presents methods of Quantum Chemistry applied to various fields of geoscience. The book aims to convey to the audience, methods and procedures apt to obtain sound thermodynamic and thermo-physical data for earth’s materials under various aggregation states. The attention of this book focusses on the applicative aspects of the various procedures, with reference to the underlying theory.
Dna
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Author : Payam Behzadi
language : en
Publisher: BoD – Books on Demand
Release Date : 2021-05-19
Dna written by Payam Behzadi and has been published by BoD – Books on Demand this book supported file pdf, txt, epub, kindle and other format this book has been release on 2021-05-19 with Medical categories.
DNA is the most important biomolecule ever discovered. Indeed, this molecule bears genetic information from one generation to another. In this regard, DNA bases have a key role in transferring genetic information and data safely. However, there are cellular, genetic, and environmental factors that may damage the different parts of DNA molecules. These damages may result in mutations and cell death. As such, several DNA repair mechanisms have evolved. Over three sections, this book examines many of these mechanisms.
Computational Materials Discovery
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Author : Artem R Oganov
language : en
Publisher: Royal Society of Chemistry
Release Date : 2018-10-30
Computational Materials Discovery written by Artem R Oganov and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-10-30 with Science categories.
New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. Recent advances in solving the crystal structure prediction problem means that the computational design of materials is now a reality. Computational Materials Discovery provides a comprehensive review of this field covering different computational methodologies as well as specific applications of materials design. The book starts by illustrating how and why first-principle calculations have gained importance in the process of materials discovery. The book is then split into three sections, the first exploring different approaches and ideas including crystal structure prediction from evolutionary approaches, data mining methods and applications of machine learning. Section two then looks at examples of designing specific functional materials with special technological relevance for example photovoltaic materials, superconducting materials, topological insulators and thermoelectric materials. The final section considers recent developments in creating low-dimensional materials. With contributions from pioneers and leaders in the field, this unique and timely book provides a convenient entry point for graduate students, researchers and industrial scientists on both the methodologies and applications of the computational design of materials.
Intermolecular Interactions In Crystals
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Author : Juan Novoa
language : en
Publisher: Royal Society of Chemistry
Release Date : 2017-10-27
Intermolecular Interactions In Crystals written by Juan Novoa and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-27 with Science categories.
This new book brings together the latest information on intermolecular bonding within molecular crystals, providing a very useful introductory text for graduates.