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Advances in Quantum Chemistry, Vol 54

  • ID: 1756640
  • Book
  • 408 Pages
  • Elsevier Science and Technology
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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-Xá Method. The focus is on key issues of materials science, surfaces, boundaries, defects, metals, ceramics and organic materials and spectroscopy.

The DV-Xá method is a Density Functional-like development, which has reached an unparalleled theoretical and practical sophistication in Japan and Korea.

  • Publishes articles, invited reviews and proceedings of major international conferences and workshops
  • Written by leading international researchers in quantum and theoretical chemistry
  • Highlights important interdisciplinary developments

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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-X? 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
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. Brändas

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. Kövér

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-X? Method
Yasuji Muramatsu

Soft X-Ray Emission Spectral Analysis of Graphite Fluoride (CF)n using the DV-X? 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-X? 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
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Sabin, John R.
Brandas, Erkki J.

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