The DV-Xα Molecular-Orbital Calculation Method

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-Xa 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.- Energy Expression of the Chemical Bond between Atoms in Hydrides and Oxides and Its Application to Materials Design.- Comparative Study on Optical Properties of YPO₄: Mn, Zr Phosphor by Experiment and Calculation.- Applications of DV-Xa Method for New Material Design in Dye-Sensitized Solar Cell.- Microscopic Approach to Water by Using the DV-Xa Method, and Some Innovative Applications.- Electronic Structure and Chemical Bonding of Li_1.1Nb_0.9O_2-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 ºC by DV-Xa Approach (II).- Wavelength of Luminescence and Energy Level Structure of Binuclear Copper(I) Complex.