The DV-Xα Molecular-Orbital Calculation Method (eBook)

Prof. Dr. Tomohiko ISHII is based at the Department of Advanced Materials Science Faculty of Engineering, Kagawa University, Japan. He has published 166 articles.Membership in Societies: The Physical Society of Japan The Chemical Society of Japan Japan Society of Coordination Chemistry The Society for Discrete Variational X Alpha

The DV-X Molecular.- Orbital Calculation Method and Recent Development.- Algebraic Molecular Orbital Theory.- Analytical Expression of Molecular Integrals over Slater-Type Functions for Generating their Polynomial Expressions.- Atom-atom interaction potential from the Gaussian quadrature method and classical molecular dynamics.- Comparison of contributions to interatomic interactions between covalent and ionic bonds from total energy calculations.- Total energy calculation by DV-Xa method and its accuracy.- Comparative Study on Optical Properties of YPO4: Mn, Zr Phosphor by Experiment and Calculation.- Energy.- Expression of the Chemical Bond between Atoms in Hydrides and Oxides and Its.- Application to Materials Design.- Method for New Material Design in Dye-Sensitized Solar Cell.- Microscopic Approach to Water by Using the DV-X Method, and Some Innovative Applications.- Electronic structure and chemical bonding of Li1.1Nb0.9O2-y as a negative electrode material for lithium secondary batteries.- Chemical bonding, point defects and positron lifetimes in FeSi2 from first-principles calculations.- Structural Analysis of Al2TiO5 at Room Temperature and at 600 C by DV-X Approach (II).- Wavelength of Luminescence and Energy Level.- Structure of Binuclear Copper(I) Complex.