04106nam a22003854u 450000100220000000300060002200500170002800700150004500800410006002000300010102400310013104100080016210000290017024501280019925000060032726000160033326400160034930000120036533600260037733700260040333800360042934700210046534700080048652024960049465000490299065000270303965000240306665302370309070000320332777600360335985600640339585601020345985601420356199900170370310.1002/9783527842339Wiley20251030120316.0cr nn 008mam|a240205t2024||||xxu    fs|   |0|| 0|eng||  a9783527842339qelectronic7 a10.1002/97835278423392doi  aeng1 aGuo, Guocong4aut99205510aElectronic Structure Crystallography and Functional Motifs of Materialsh[electronic resource]cGuocong Guo, Xiaoming Jiang  a1  bWileyc2024 1bWileyc2024  a240pp.;  atextbtxt2rdacontent  acomputerbc2rdamedia  aonline resourcebcr2rdacarrier  atext file2rdaft  bPDF  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. 4aComputational Chemistry & Molecular Modeling 4aCrystallography971081 4aSolid State Physics00anonlinear 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 model1 aJiang, Xiaoming4aut99205608iPrinted edition:z978352735220340uhttps://doi.org/10.1002/9783527842339aWiley Online Library40uhttps://onlinelibrary.wiley.com/action/showBook?doi=10.1002%2F9783527842339aWiley Online Library423Cover Imageuhttps://onlinelibrary.wiley.com/cms/asset/c7716010-b3d2-4122-8a8b-053302840efa/9783527842339.cover.gifaWiley Online Library  c67197d67197