 |
|
| ADVANCES IN QUANTUM CHEMISTRY, 54
| |
| | |
|
|
 DV-Xá for Industrial-Academic Cooperation
To order this title, and for more information, click here
Jun Kawai, Department of Materials Science and Engineering, Kyoto University, Kyoto, Japan
Yang-Soo Kim, Sunchon Branch, Korea Basic Science Institute, Sunchon, Korea
Hirohiko Adachi
John Sabin, Quantum Theory Project, University of Florida, USA
Erkki Brandas, Uppsala University, Sweden
Description
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically
established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers,
each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area.
This volume concerns
the proceedings of the 4th International Conference on the DV-Xa Method. The focus is on key issues of materials science, surfaces, boundaries,
defects, metals,
ceramics and organic materials and spectroscopy.
The DV-Xa method is a Density Functional-like development, which
has reached an unparalleled theoretical and practical sophistication in Japan and Korea.
Audience
Quantum chemists, physical chemists, physicists
Contents
Thermal Spectroscopy of Magnesium-Zinc Binary Compounds Near Absolute Zero Kelvin: Coefficient of the Electronic Contribution to Heat
Capacity and Density of States in the Vicinity of the Fermi Level
Masao Morishita, Hiroaki Yamamoto and Yasutomo Matsumoto
First principles
calculation of energy band structure of gallium arsenide crystals using Madelung potential
S. Kishino, K. Sueoka, and H. Yoshida
Structural
Analysis and first-principles calculation of Lithium vanadium oxide for advanced Li-ion batteries
Ri-Zhu Yin, Yang-Soo Kim, Wanuk Choi,
Sung-Soo Kim, and Heejin Kim
Novel Theoretical Prediction Method of the Haldane Gap Among the Azido-Bridged Compounds by DV-Xα
Molecular Orbital Calculation
Tomohiko Ishii, Yukikazu Fuke, Naoko Aizawa and Masahiro Yamashita
First-Principles Analysis of the Antiferromagnetic
State
Kimichika Fukushima
Sulfur trioxide adsorption on Pt surface
Chikashi Suzuki and Toshio Nakagiri
X-ray-absorption near-edge structure
and optical properties of hafnium oxynitride thin films
SungKwan Kim, Yangsoo Kim and Kwangsoo No
Atomic and Electronic Structures of
Boron Clusters in Crystalline Silicon:The Case of X@B6 and X@B12, X = H - Br
Yoshitsune Higashiguchi, Hiroaki Ochiai, Kazuyuki Igei,
Kengo Ohmori, and Yoshinori Hayafuji
Particle Size and Surface Effects on Critical Thickness for Ferroelectricity of BaTiO3 by ab initio
calculations
Keisuke Ishizumi, Hironori Kawanishi, Ryo Nakao, Isao Takahashi, Hikaru Terauchi, Kaoru Miura and Yoshinori Hayafuji
Quantum
Mechanics and the Special- and General Theory of Relativity
Erkki J. Brandas
Electronic Structures of ATiO3 Perovskite Oxides (A =
Ba, Sr, and Pb): Comparative First-Principle Study
Hironori Kawanishi, Keisuke Ishizumi, Isao Takahashi, Hikaru Terauchi and Yoshinori
Hayafuji
New Expression of the Chemical Bond in Hydrides Using Atomization Energies
Yoshifumi Shinzato, Hiroshi Yukawa, Masahiko Morinaga,
Takeshi Baba and Hiromi Nakai
Electronic structure and bonding in amorphous Zr67Ni33 and Zr67Cu33
Kazuki Sugita, Masataka Mizuno, Hideki
Araki and Yasuharu Shirai
Open Problems in Inner-Shell Spectrochemistry
Jun Kawai
Local electronic structures from analyzing and
modelling high energy Auger and photoelectron spectra of solids
L. Kover
X-ray Absorption Spectroscopic Study on Polymerization of Aqueous
Aluminate by DV-X Molecular-Orbital Method
Shuji Matsuo and Hisanobu Wakita
Soft X-Ray Absorption Spectral Analysis of Amorphous
Carbon and Carbon Black using the DV-Xα Method
Yasuji Muramatsu
Soft X-Ray Emission Spectral Analysis of Graphite Fluoride (CF)n
using the DV-Xα Calculations
Satoshi Ueda, Yasuji Muramatsu and Jonathan D. Denlinger
Functions of Metal Oxide for Thermoelectric
Materials and Electronic Structures
Sunao Sugihara, Koujiroh Nishiyama, Yuka Igarashi and Kentaroh Morikawa
Characteristics of Chemical
Bond in Perovskite-type Hydrides
Yoshifumi Shinzato, Kenji Komiya, Yoshitaka Takahashi, Hiroshi Yukawa,
Masahiko Morinaga and Shinichi
Orimo
Chemical bonding of mobile cations in superionic conductors
Y. Kowada, M. Tatsumisago, T. Minami, and H. Adachi
Architecture
of Hydrates and Local Structure of Acetic Acid Aqueous Solution: Ab initio Calculations and Car-Parrinello Molecular Dynamics (CPMD)
Simulations on Hydrogen-Bonding Rings, Network, and Intra-hydrate Protonation in Multi-hydrates of Acetic Acid Monomer
Liang Pu, Qing
Wang, Yong Zhang, Qiang Miao, Yang-Soo Kim, Zhibing Zhang
Current situation and future development of discrete variational multielectron
(DVME) method
Kazuyoshi Ogasawara and Shinta Watanabe
Evaluation of Laboratory Ultra Soft X-Ray Absorption Spectrometer by Li-K XANES
measurements and their DV-Xα calculations
Tsutomu Kurisaki, Yuichi Nakazono, Shuji Matsuo, Rupert C. C. Perera, James H. Underwood
and Hisanobu Wakita
Ab initio calculation of the electronic structure of ZnO with an impurity from Li to Bi
Yusuke Kinoshita, Atsushi
Nakamura, Takayuki Noguchi, Takeshi Inoue, Takumi Tomita, and Yoshinori Hayafuji
First-Principles Investigation of Dimethyl Ether Steam
Reforming
Kimichika Fukushima
Bibliographic & ordering Information
Hardbound, 408 pages, publication date: MAR-2008
ISBN-13: 978-0-12-373926-1
ISBN-10: 0-12-373926-8
Imprint: ACADEMIC PRESS
Price: Order form
GBP 110
USD 215
EUR 160
Books and book related electronic products are priced in US dollars (USD), euro (EUR), and Great Britain Pounds (GBP). USD prices apply to the Americas and Asia Pacific. EUR prices apply in Europe and the Middle East. GBP prices apply to the UK and all other countries.
See also information about conditions of sale & ordering procedures, and links to our regional sales offices.
030/300
Last update: 14 Jul 2008
|
|
| |
| | |
|
|
| |
