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Author:   Tomohiko Ishii ,  Hisanobu Wakita ,  Kazuyoshi Ogasawara ,  Yang-Soo Kim
Publisher:   Springer International Publishing AG
Imprint:   Springer International Publishing AG
Edition:   Softcover reprint of the original 1st ed. 2015
Weight:   6.297kg
ISBN:  

9783319364377

ISBN 10:   3319364375
Pages:   361
Publication Date:   22 September 2016
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Paperback
Publisher's Status:   Active
Availability:   Manufactured on demand  
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Table of Contents

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.  

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Author Information

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

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