000			04152nam a22003974u 4500
001			10.1002/9783527842339
003			Wiley
005			20251030120316.0
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008			240205t2024||||xxu fs| |0|| 0|eng||
020			_a9783527842339 _qelectronic
024	7		_a10.1002/9783527842339 _2doi
041			_aeng
100	1		_aGuo, Guocong _4aut _992055
245	1	0	_aElectronic Structure Crystallography and Functional Motifs of Materials _h[electronic resource] _cGuocong Guo, Xiaoming Jiang
250			_a1
260			_bWiley _c2024
264		1	_bWiley _c2024
300			_a240pp.;
336			_atext _btxt _2rdacontent
337			_acomputer _bc _2rdamedia
338			_aonline resource _bcr _2rdacarrier
347			_atext file _2rdaft
347			_bPDF
520			_aElectronic 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.
650		4	_aComputational Chemistry & Molecular Modeling
650		4	_aCrystallography _971081
650		4	_aSolid State Physics
653	0	0	_anonlinear optical materials; photochromic materials; nano-catalytic materials; X-ray crystallography; quantum chemistry; Hartree-Fock method; Kohn-Sham method; Independent atom model; kappa model; multipole model; spin density model
700	1		_aJiang, Xiaoming _4aut _992056
776	0	8	_iPrinted edition: _z9783527352203
856	4	0	_uhttps://doi.org/10.1002/9783527842339 _aWiley Online Library
856	4	0	_uhttps://onlinelibrary.wiley.com/action/showBook?doi=10.1002%2F9783527842339 _aWiley Online Library
856	4	2	_3Cover Image _uhttps://onlinelibrary.wiley.com/cms/asset/c7716010-b3d2-4122-8a8b-053302840efa/9783527842339.cover.gif _aWiley Online Library
999			_c67197 _d67197