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 :
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 with categories.
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.
Localization And Delocalization In Quantum Chemistry
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Author : Odilon Chalvet
language : en
Publisher: Springer
Release Date : 1976-06-30
Localization And Delocalization In Quantum Chemistry written by Odilon Chalvet and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 1976-06-30 with Science categories.
The second volume of the proceedings of the international seminar devoted to locali· zation and delocalization in quantum chemistry is divided into four parts. The first one is mainly concerned with the localizability of electrons in ionized and exited states. The second part shows how is it possible to take advantage of the localizability of electrons to compute molecular wave-functions. The third part of the book is an homogeneous analysis of the electronic collective excitation and of the motion of excitons in organic solids. The last section is devoted to the study of the role of electron localizability in the chemical reactivity of molecules. Concluding remarks are concerned with a careful analysis of the localizability concept itself in relation with a possible interpretation of the wave-mechanics. PART I ELECTRON LOCALIZATION IN IONIZED AND EXCITED STATES APPLICATIONS OF PAIR DENSITY ANALYSIS R. CONSTANCIEL and L. ESNAULT Centre de Mecanique Ondulatoire Appliquee, Paris, France Abstract. The method of pair density analysis is applied to various kinds of calculations. We examine the influence of the quality of the wavefunction and of the nuclear configuration; the problem of hybridization is discussed, as weIl as the relations between separability and excitation.
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 : 2023-09-04
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 2023-09-04 with Science categories.
Quantum Crystallography is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. The current book describes 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 DFT, Clinton equations, KEM and QTAIM methods and their applications in crystallographic studies.
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 :
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 with categories.
Localization And Delocalization In Quantum Chemistry
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Author : Odilon Chalvet
language : en
Publisher:
Release Date : 1975
Localization And Delocalization In Quantum Chemistry written by Odilon Chalvet and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 1975 with Atomic theory categories.
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.