Advances in quantum chemistry . Vol. 54 , DV-X[alpha] for industrial-academic cooperation

목차 (Table of Contents)

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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-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