LEADER 04186nam 22006495 450 001 9910298614103321 005 20200630113924.0 010 $a3-319-11185-X 024 7 $a10.1007/978-3-319-11185-8 035 $a(CKB)3710000000277588 035 $a(EBL)1965415 035 $a(SSID)ssj0001386447 035 $a(PQKBManifestationID)11884019 035 $a(PQKBTitleCode)TC0001386447 035 $a(PQKBWorkID)11350958 035 $a(PQKB)10780452 035 $a(DE-He213)978-3-319-11185-8 035 $a(MiAaPQ)EBC1965415 035 $a(PPN)18308926X 035 $a(EXLCZ)993710000000277588 100 $a20141106d2015 u| 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 14$aThe DV-X? Molecular-Orbital Calculation Method /$fedited by Tomohiko Ishii, Hisanobu Wakita, Kazuyoshi Ogasawara, Yang-Soo Kim 205 $a1st ed. 2015. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2015. 215 $a1 online resource (358 p.) 300 $aDescription based upon print version of record. 311 $a3-319-11184-1 320 $aIncludes bibliographical references at the end of each chapters and index. 327 $aThe 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 ēC by DV-Xa Approach (II) -- Wavelength of Luminescence and Energy Level Structure of Binuclear Copper(I) Complex.  . 330 $aThis multi-author contributed volume contains chapters featuring the development of the DV-X? 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? Societies. This book is aimed at individuals working in Quantum Chemistry. 606 $aChemistry, Physical and theoretical 606 $aSpectroscopy 606 $aMetals 606 $aTheoretical and Computational Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C25007 606 $aSpectroscopy/Spectrometry$3https://scigraph.springernature.com/ontologies/product-market-codes/C11020 606 $aMetallic Materials$3https://scigraph.springernature.com/ontologies/product-market-codes/Z16000 615 0$aChemistry, Physical and theoretical. 615 0$aSpectroscopy. 615 0$aMetals. 615 14$aTheoretical and Computational Chemistry. 615 24$aSpectroscopy/Spectrometry. 615 24$aMetallic Materials. 676 $a541/.28 676 $a620.16 702 $aIshii$b Tomohiko$4edt$4http://id.loc.gov/vocabulary/relators/edt 702 $aWakita$b Hisanobu$4edt$4http://id.loc.gov/vocabulary/relators/edt 702 $aOgasawara$b Kazuyoshi$4edt$4http://id.loc.gov/vocabulary/relators/edt 702 $aKim$b Yang-Soo$4edt$4http://id.loc.gov/vocabulary/relators/edt 906 $aBOOK 912 $a9910298614103321 996 $aDV-X? Molecular-Orbital Calculation Method$92779832 997 $aUNINA