The DV-X 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 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. 1}Nb_{0. 9}O_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.