Description
The DV-Xα Molecular-Orbital Calculation Method, Softcover reprint of the original 1st ed. 2015
Coordinators: Ishii Tomohiko, Wakita Hisanobu, Ogasawara Kazuyoshi, Kim Yang-Soo
Language: EnglishSubject for The DV-Xα Molecular-Orbital Calculation Method:
Publication date: 09-2016
Support: Print on demand
Publication date: 11-2014
361 p. · 15.5x23.5 cm · Hardback
Description
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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 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 ºC by DV-Xa Approach (II).- Wavelength of Luminescence and Energy Level Structure of Binuclear Copper(I) Complex.
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