الصفحة 1
الصفحة 1
Hartree-Fock-Slater Method for Materials Science: The DV-X Alpha Method for Design and Characterization of Materials
Molecular-orbital calculations for materials design such as alloys, ceramics, and coordination compounds are now possible for experimentalists. Molecuar-orbital calculations for the interpretation of chemical effect of spectra are also possible for experimentalists. The most suitable molecular-orbital calculation method for these purpose is the DV-Xa method, which is robust in such a way that the calculation converges to a result even if the structure of the molecule or solid is impossible in the pressure and temperature ranges on earth. This book specially addresses the methods to design novel materials and to predict the spectrallline shape of unknown materials using the DV-Xa molecular-orbital method, but is also useful for those who want to calculate electronic structures of materials using any kind of method.
Fundamentals of Powder Diffraction and Structural Characterization of Materials
Pecharsky (Iowa State University) and Zavalij (State University of New York, Binghamton) explain in their preface that the powder diffraction method has been used for more than 90 years as a means of structural characterization of materials; but it has become even more important to advancements in materials science, chemistry, physics, natural sciences, and engineering due to developments in the past decade such as digital x-ray recording, groundbreaking work showing the application of powder diffraction data to structure refinement and solution, and computers and the internet. This text for undergraduate and graduate students requires no prior knowledge of the subject. It provides both theoretical and practical coverage with emphasis on data collected using conventional x-ray sources and general-purpose powder diffractometers. The included CD-ROM contains color versions of some 300 illustrations as well as powder diffraction data needed for the end-of-chapter problems.
Characterization II
Molecular Sieves - Science and Technology covers, in a comprehensive manner, the science and technology of zeolites and all related microporous and mesoporous materials. Authored by renowned experts, the contributions to this handbook-like series are grouped together topically in such a way that each volume deals with a specific sub-field. Volume 5 complements Volume 4 (Characterization I) in that it is devoted to the characterization of molecular sieves by a variety of non-spectroscopic techniques (Characterization II). Thus, Volume 5 comprises Chemical Analysis, Thermal Analysis, Pore-Size Characterization by Molecular Probes, Characterization by 129Xe NMR, Coke Characterization, Synthesis and Characterization of Isomorphously Substituted Molecular Sieves.
