Modern Charge Density Analysis
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Modern Charge Density Analysis
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Author : Carlo Gatti
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-09
Modern Charge Density Analysis written by Carlo Gatti and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-09 with Science categories.
Focusing on developments from the past 10-15 years, this volume presents an objective overview of the research in charge density analysis. The most promising methodologies are included, in addition to powerful interpretative tools and a survey of important areas of research.
Modern Charge Density Analysis
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Author : Carlo Gatti
language : en
Publisher: Springer Science & Business Media
Release Date : 2012-01-09
Modern Charge Density Analysis written by Carlo Gatti and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-01-09 with Science categories.
Modern Charge-Density Analysis focuses on state-of-the-art methods and applications of electron-density analysis. It is a field traditionally associated with understanding chemical bonding and the electrostatic properties of matter. Recently, it has also been related to predictions of properties and responses of materials (having an organic, inorganic or hybrid nature as in modern materials and bio-science, and used for functional devices or biomaterials). Modern Charge-Density Analysis is inherently multidisciplinary and written for chemists, physicists, crystallographers, material scientists, and biochemists alike. It serves as a useful tool for scientists already working in the field by providing them with a unified view of the multifaceted charge-density world. Additionally, this volume facilitates the understanding of scientists and PhD students planning to enter the field by acquainting them with the most significant and promising developments in this arena.
Computational Materials Discovery
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Author : Artem Oganov
language : en
Publisher: Royal Society of Chemistry
Release Date : 2018-10-30
Computational Materials Discovery written by Artem 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.
A unique and timely book providing an overview of both the methodologies and applications of computational materials design.
Molecular Modeling Of The Sensitivities Of Energetic Materials
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Author : Didier Mathieu
language : en
Publisher: Elsevier
Release Date : 2022-04-05
Molecular Modeling Of The Sensitivities Of Energetic Materials written by Didier Mathieu and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-04-05 with Science categories.
Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. - Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters - Provides an overview of experimental findings and knowledge in a quick and accessible format - Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses
Electronic Structure Crystallography And Functional Motifs Of Materials
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Author : Guo-Cong Guo
language : en
Publisher: John Wiley & Sons
Release Date : 2024-01-08
Electronic Structure Crystallography And Functional Motifs Of Materials written by Guo-Cong Guo 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 2024-01-08 with Science categories.
Electronic Structure Crystallography and Functional Motifs of Materials Detailed resource on the method of electronic structure crystallography for revealing the experimental electronic structure and structure-property relationships of functional materials Electronic Structure Crystallography and Functional Motifs of Materials describes electronic structure crystallography and functional motifs of materials, two of the most challenging topics to realize the rational design of high-performance functional materials, emphasizing the physical properties and structure-property relationships of functional materials using nonlinear optical materials as examples. The text clearly illustrates how to extract experimental electronic structure information and relevant physicochemical properties of materials based on the theories and methods in X-ray crystallography and quantum chemistry. Practical skills of charge density studies using experimental X-ray sources are also covered, which are particularly important for the future popularization and development of electron structure crystallography. This book also introduces the related theories and refinement techniques involved in using scattering methods (mainly X-ray single-crystal diffraction, as well as polarized neutron scattering and Compton scattering) to determine experimental electronic structures, including the experimental electron density, experimental electron wavefunction, and experimental electron density matrix of crystalline materials. Electronic Structure Crystallography and Functional Motifs of Materials includes information on: Basic framework and assumptions of the first-principle calculations, density matrix and density function, and Hartree-Fock (HF) and Kohn-Sham (KS) methods Analysis of topological atoms in molecules, chemical interaction analysis, coarse graining and energy partition of the density matrix, and restricted space partition Principles of electronic structure measurement, including thermal vibration analysis, scattering experiments, and refinement algorithm for experimental electronic structure Independent atom model, multipole model, X-ray constrained wavefunction model, and other electron density models Electronic Structure Crystallography and Functional Motifs of Materials is an ideal textbook or reference book for graduate students and researchers in chemistry, physics, and material sciences for studying the structures and properties of functional crystalline materials.
Intermolecular Interactions In Crystals
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Author : Juan J Novoa
language : en
Publisher: Royal Society of Chemistry
Release Date : 2017-10-25
Intermolecular Interactions In Crystals written by Juan J 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 2017-10-25 with Science categories.
The field of crystal engineering concerns the design and synthesis of molecular crystals with desired properties. This requires an in-depth understanding of the intermolecular interactions within crystal structures. This new book brings together the latest information and theories about intermolecular bonding, providing an introductory text for graduates. The book is divided into three parts. The first part covers the nature, physical meaning and methods for identification and analysis of intermolecular bonds. The second part explains the different types of bond known to occur in molecular crystals, with each chapter written by a specialist in that specific bond type. The final part discusses the cooperativity effects of different bond types present in one solid. This comprehensive textbook will provide a valuable resource for all students and researchers in the field of crystallography, materials science and supramolecular chemistry.
Conceptual Density Functional Theory And Its Application In The Chemical Domain
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Author : Nazmul Islam
language : en
Publisher: CRC Press
Release Date : 2018-06-13
Conceptual Density Functional Theory And Its Application In The Chemical Domain written by Nazmul Islam and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2018-06-13 with Mathematics categories.
In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principles—such as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principles—are broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists.
Multi Component Crystals
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Author : Edward Tiekink
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2017-11-20
Multi Component Crystals written by Edward Tiekink 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 2017-11-20 with Science categories.
In this volume, contributions covering the theoretical and practical aspects of multicomponent crystals provide a timely and contemporary overview of the state-of-the art of this vital aspect of crystal engineering/materials science. With a solid foundation in fundamentals, multi-component crystals can be formed, for example, to enhance pharmaceutical properties of drugs, for the specific control of optical responses to external stimuli and to assemble molecules to allow chemical reactions that are generally intractable following conventional methods. Contents Pharmaceutical co-crystals: crystal engineering and applications Pharmaceutical multi-component crystals: improving the efficacy of anti-tuberculous agents Qualitative and quantitative crystal engineering of multi-functional co-crystals Control of photochromism in N-salicylideneaniline by crystal engineering Quinoline derivatives for multi-component crystals: principles and applications N-oxides in multi-component crystals and in bottom-up synthesis and applications Multi-component crystals and non-ambient conditions Co-crystals for solid-state reactivity and thermal expansion Solution co-crystallisation and its applications The salt-co-crystal continuum in halogen-bonded systems Large horizontal displacements of benzene-benzene stacking interactions in co-crystals Simultaneous halogen and hydrogen bonding to carbonyl and thiocarbonylfunctionality Crystal chemistry of the isomeric N,N’-bis(pyridin-n-ylmethyl)-ethanediamides, n = 2, 3 or 4 Solute・solvent interactions mediated by main group element (lone-pair)・・・π(aryl) interactions
Topological Approaches To The Chemical Bond
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Author : Ángel Martín Pendás
language : en
Publisher: Springer Nature
Release Date : 2023-02-22
Topological Approaches To The Chemical Bond written by Ángel Martín Pendás and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2023-02-22 with Science categories.
This graduate textbook provides comprehensive information on topological analysis in real space of the electronic structure. Application of the topological tools is becoming routine for understanding the outcome of quantum chemical calculations. This title thoroughly reviews a selection of currently available topological tools, their use and spectrum of applications and provides graduate students and researchers with information not easily obtained from the available textbooks. The book is accompanied by worked examples, exercises and solutions and is a great tool for any quantum chemistry or computational chemistry course at the graduate and advanced undergraduate levels.
Complementary Bonding Analysis
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Author : Simon Grabowsky
language : en
Publisher: Walter de Gruyter GmbH & Co KG
Release Date : 2021-04-06
Complementary Bonding Analysis written by Simon Grabowsky 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 2021-04-06 with Science categories.
As chemical bonds are not observable, there are various theories and models for their description. This book presents a selection of conceptually very different and historically competing views on chemical bonding analysis from quantum chemistry and quantum crystallography. It not only explains the principles and theories behind the methods, but also provides practical examples of how to derive bonding descriptors with modern software and of how to interpret them.