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Electronic Structure Crystallography and Functional Motifs of Materials



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Wiley-VCH


Paru le : 2024-01-08



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Description
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.
Pages
240 pages
Collection
n.c
Parution
2024-01-08
Marque
Wiley-VCH
EAN papier
9783527352203
EAN PDF
9783527842315
Informations sur l'ebook
Nombre pages copiables
0
Nombre pages imprimables
240
Taille du fichier
2755 Ko
Ce livre est accessible aux handicaps Voir les informations sur l'accessibilité
Prix
146,64 €
EAN EPUB
9783527842322
Informations sur l'ebook
Nombre pages copiables
0
Nombre pages imprimables
240
Taille du fichier
13670 Ko
Ce livre est accessible aux handicaps Voir les informations sur l'accessibilité
Prix
137,15 €

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