04152nam a22003974u 4500 10.1002/9783527842339 Wiley 20251030120316.0 cr nn 008mam|a 240205t2024||||xxu fs| |0|| 0|eng|| 9783527842339 electronic 10.1002/9783527842339 doi eng Guo, Guocong aut 92055 Electronic Structure Crystallography and Functional Motifs of Materials [electronic resource] Guocong Guo, Xiaoming Jiang 1 Wiley 2024 Wiley 2024 240pp.; text txt rdacontent computer c rdamedia online resource cr rdacarrier text file rdaft PDF 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. Computational Chemistry & Molecular Modeling Crystallography 71081 Solid State Physics nonlinear 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 Jiang, Xiaoming aut 92056 Printed edition: 9783527352203 https://doi.org/10.1002/9783527842339 Wiley Online Library https://onlinelibrary.wiley.com/action/showBook?doi=10.1002%2F9783527842339 Wiley Online Library Cover Image https://onlinelibrary.wiley.com/cms/asset/c7716010-b3d2-4122-8a8b-053302840efa/9783527842339.cover.gif Wiley Online Library 67197 67197