The DV-Xα Molecular-Orbital Calculation Method
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...
| Συγγραφή απο Οργανισμό/Αρχή: | |
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| Άλλοι συγγραφείς: | , , , |
| Μορφή: | Ηλεκτρονική πηγή Ηλ. βιβλίο |
| Γλώσσα: | English |
| Έκδοση: |
Cham :
Springer International Publishing : Imprint: Springer,
2015.
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| Θέματα: | |
| Διαθέσιμο Online: | Full Text via HEAL-Link |
Πίνακας περιεχομένων:
- 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. .
