The Resource The DV-Xα Molecular-Orbital Calculation Method, edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim, (electronic resource)

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

Label
The DV-Xα Molecular-Orbital Calculation Method
Title
The DV-Xα Molecular-Orbital Calculation Method
Statement of responsibility
edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim
Contributor
Editor
Editor
Subject
Language
  • eng
  • eng
Summary
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-Xα Societies. This book is aimed at individuals working in Quantum Chemistry
Dewey number
  • 541/.28
  • 620.16
http://bibfra.me/vocab/relation/httpidlocgovvocabularyrelatorsedt
  • MtDzDyTzqpM
  • AWFeYnqN1_Q
  • Dwus1rRsrYs
  • DzDqSXq7kZY
Language note
English
LC call number
QD450-801
Literary form
non fiction
Nature of contents
dictionaries
http://library.link/vocab/relatedWorkOrContributorName
  • Ishii, Tomohiko.
  • Wakita, Hisanobu.
  • Ogasawara, Kazuyoshi.
  • Kim, Yang-Soo.
http://library.link/vocab/subjectName
  • Chemistry, Physical and theoretical
  • Spectroscopy
  • Metals
  • Theoretical and Computational Chemistry
  • Spectroscopy/Spectrometry
  • Metallic Materials
Label
The DV-Xα Molecular-Orbital Calculation Method, edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim, (electronic resource)
Instantiates
Publication
Note
Description based upon print version of record
Bibliography note
Includes bibliographical references at the end of each chapters and index
Carrier category
online resource
Carrier category code
  • cr
Content category
text
Content type code
  • txt
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.
Dimensions
unknown
Edition
1st ed. 2015.
Extent
1 online resource (358 p.)
Form of item
online
Isbn
9783319111858
Media category
computer
Media type code
  • c
Other control number
10.1007/978-3-319-11185-8
Specific material designation
remote
System control number
  • (CKB)3710000000277588
  • (EBL)1965415
  • (SSID)ssj0001386447
  • (PQKBManifestationID)11884019
  • (PQKBTitleCode)TC0001386447
  • (PQKBWorkID)11350958
  • (PQKB)10780452
  • (DE-He213)978-3-319-11185-8
  • (MiAaPQ)EBC1965415
  • (EXLCZ)993710000000277588
Label
The DV-Xα Molecular-Orbital Calculation Method, edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim, (electronic resource)
Publication
Note
Description based upon print version of record
Bibliography note
Includes bibliographical references at the end of each chapters and index
Carrier category
online resource
Carrier category code
  • cr
Content category
text
Content type code
  • txt
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.
Dimensions
unknown
Edition
1st ed. 2015.
Extent
1 online resource (358 p.)
Form of item
online
Isbn
9783319111858
Media category
computer
Media type code
  • c
Other control number
10.1007/978-3-319-11185-8
Specific material designation
remote
System control number
  • (CKB)3710000000277588
  • (EBL)1965415
  • (SSID)ssj0001386447
  • (PQKBManifestationID)11884019
  • (PQKBTitleCode)TC0001386447
  • (PQKBWorkID)11350958
  • (PQKB)10780452
  • (DE-He213)978-3-319-11185-8
  • (MiAaPQ)EBC1965415
  • (EXLCZ)993710000000277588

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