Overview

This multi-author contributed volume contains chapters featuring the development of the DV-Xα method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies. This book is aimed at individuals working in Quantum Chemistry.

Full Product Details

Author:   Tomohiko Ishii ,  Hisanobu Wakita ,  Kazuyoshi Ogasawara ,  Yang-Soo Kim
Publisher:   Springer International Publishing AG
Imprint:   Springer International Publishing AG
Edition:   2015 ed.
Dimensions:   Width: 15.50cm , Height: 2.20cm , Length: 23.50cm
Weight:   7.475kg
ISBN:  

9783319111841

ISBN 10:   3319111841
Pages:   361
Publication Date:   19 November 2014
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   Manufactured on demand  
We will order this item for you from a manufactured on demand supplier.

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.  

Reviews

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

Tab Content 6

Author Website:  

Customer Reviews

Recent Reviews

No review item found!

Add your own review!

Countries Available

All regions