The DV-Xα Molecular-Orbital Calculation Method

The DV-Xα Molecular-Orbital Calculation Method edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim.

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 Ko...

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Bibliographic Details
Corporate Author: SpringerLink (Online service)
Other Authors: Ishii, Tomohiko (Editor), Wakita, Hisanobu (Editor), Ogasawara, Kazuyoshi (Editor), Kim, Yang-Soo (Editor)
Format: eBook
Language:English
Published: Cham : Springer International Publishing : Imprint: Springer, 2015.
Edition:1st ed. 2015.
Series:Springer eBook Collection.
Subjects:
Chemistry, Physical and theoretical.
Spectroscopy.
Metals.
Electronic resources (E-books)
Online Access:Click to view e-book
Holy Cross Note:Loaded electronically.
Electronic access restricted to members of the Holy Cross Community.
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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