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03427nam a22004935i 4500 |
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978-3-319-11185-8 |
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DE-He213 |
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20151204170354.0 |
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cr nn 008mamaa |
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141106s2015 gw | s |||| 0|eng d |
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|a 9783319111858
|9 978-3-319-11185-8
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|a 10.1007/978-3-319-11185-8
|2 doi
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|a QD450-801
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|a SCI013050
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|a 541.2
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|a The DV-Xα Molecular-Orbital Calculation Method
|h [electronic resource] /
|c edited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim.
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| 264 |
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|a Cham :
|b Springer International Publishing :
|b Imprint: Springer,
|c 2015.
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| 300 |
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|a X, 361 p. 205 illus., 59 illus. in color.
|b online resource.
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|a text
|b txt
|2 rdacontent
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|a computer
|b c
|2 rdamedia
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|a online resource
|b cr
|2 rdacarrier
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|a text file
|b PDF
|2 rda
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|a 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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| 520 |
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|a 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.
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| 650 |
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|a Chemistry.
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| 650 |
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|a Spectroscopy.
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| 650 |
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|a Chemistry, Physical and theoretical.
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| 650 |
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|a Metals.
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| 650 |
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4 |
|a Chemistry.
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| 650 |
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|a Theoretical and Computational Chemistry.
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| 650 |
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4 |
|a Spectroscopy/Spectrometry.
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| 650 |
2 |
4 |
|a Metallic Materials.
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| 700 |
1 |
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|a Ishii, Tomohiko.
|e editor.
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| 700 |
1 |
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|a Wakita, Hisanobu.
|e editor.
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| 700 |
1 |
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|a Ogasawara, Kazuyoshi.
|e editor.
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| 700 |
1 |
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|a Kim, Yang-Soo.
|e editor.
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| 710 |
2 |
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|a SpringerLink (Online service)
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| 773 |
0 |
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|t Springer eBooks
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| 776 |
0 |
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|i Printed edition:
|z 9783319111841
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| 856 |
4 |
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|u http://dx.doi.org/10.1007/978-3-319-11185-8
|z Full Text via HEAL-Link
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| 912 |
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|a ZDB-2-CMS
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| 950 |
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|a Chemistry and Materials Science (Springer-11644)
|
