The DV-Xa Molecular-Orbital Calculation Method

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 YPO ₄ : 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 _1.1 Nb _0.9 O _2-y as a Negative Electrode Material for Lithium Secondary Batteries.- Chemical Bonding, Point Defects and Positron Lifetimes in FeSi ₂ from First-Principles Calculations.- Structural Analysis of Al ₂ TiO ₅ at Room Temperature and at 600 ºC by DV-Xa Approach (II).- Wavelength of Luminescence and Energy Level Structure of Binuclear Copper(I) Complex.