Buch, Englisch, 361 Seiten, Format (B × H): 160 mm x 241 mm, Gewicht: 7475 g
ISBN: 978-3-319-11184-1
Verlag: Springer International Publishing
This multi-author contributed volume contains chapters featuring the development of the DV-Xa 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 alpha Societies. This book is aimed at individuals working in Quantum Chemistry.
Zielgruppe
Research
Autoren/Hrsg.
Fachgebiete
Weitere Infos & Material
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 YPO: 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 LiNbO as a Negative Electrode Material for Lithium Secondary Batteries.- Chemical Bonding, Point Defects and Positron Lifetimes in FeSi from First-Principles Calculations.- Structural Analysis of AlTiO at Room Temperature and at 600 ºC by DV-Xa Approach (II).- Wavelength of Luminescence and Energy Level Structure of Binuclear Copper(I) Complex.
