Advances in Quantum Chemistry: DV-Xá for Industrial-Academic Cooperation Volume 54

ISBN-13: 9780123739261 / Angielski / Twarda / 2008 / 363 str.

John R. Sabin; Erkki J. Brandas

Opis

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.

• 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

Spis treści

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 LevelMasao Morishita, Hiroaki Yamamoto and Yasutomo MatsumotoFirst principles calculation of energy band structure of gallium arsenide crystals using Madelung potentialS. Kishino, K. Sueoka, and H. YoshidaStructural Analysis and first-principles calculation of Lithium vanadium oxide for advanced Li-ion batteriesRi-Zhu Yin, Yang-Soo Kim, Wanuk Choi, Sung-Soo Kim, and Heejin KimNovel Theoretical Prediction Method of the Haldane Gap Among the Azido-Bridged Compounds by DV-X? Molecular Orbital CalculationTomohiko Ishii, Yukikazu Fuke, Naoko Aizawa and Masahiro YamashitaFirst-Principles Analysis of the Antiferromagnetic StateKimichika FukushimaSulfur trioxide adsorption on Pt surfaceChikashi Suzuki and Toshio NakagiriX-ray-absorption near-edge structure and optical properties of hafnium oxynitride thin filmsSungKwan Kim, Yangsoo Kim and Kwangsoo NoAtomic and Electronic Structures of Boron Clusters in Crystalline Silicon:The Case of X@B6 and X@B12, X = H - BrYoshitsune Higashiguchi, Hiroaki Ochiai, Kazuyuki Igei, Kengo Ohmori, and Yoshinori HayafujiParticle Size and Surface Effects on Critical Thickness for Ferroelectricity of BaTiO3 by ab initio calculationsKeisuke Ishizumi, Hironori Kawanishi, Ryo Nakao, Isao Takahashi, Hikaru Terauchi, Kaoru Miura and Yoshinori HayafujiQuantum Mechanics and the Special- and General Theory of RelativityErkki J. BrändasElectronic Structures of ATiO3 Perovskite Oxides (A = Ba, Sr, and Pb): Comparative First-Principle StudyHironori Kawanishi, Keisuke Ishizumi, Isao Takahashi, Hikaru Terauchi and Yoshinori HayafujiNew Expression of the Chemical Bond in Hydrides Using Atomization EnergiesYoshifumi Shinzato, Hiroshi Yukawa, Masahiko Morinaga, Takeshi Baba and Hiromi NakaiElectronic structure and bonding in amorphous Zr67Ni33 and Zr67Cu33Kazuki Sugita, Masataka Mizuno, Hideki Araki and Yasuharu ShiraiOpen Problems in Inner-Shell Spectrochemistry Jun Kawai Local electronic structures from analyzing and modelling high energy Auger and photoelectron spectra of solidsL. KövérX-ray Absorption Spectroscopic Study on Polymerization of Aqueous Aluminate by DV-X? Molecular-Orbital MethodShuji Matsuo and Hisanobu Wakita Soft X-Ray Absorption Spectral Analysis of Amorphous Carbon and Carbon Black using the DV-X? Method Yasuji MuramatsuSoft X-Ray Emission Spectral Analysis of Graphite Fluoride (CF)n using the DV-X? CalculationsSatoshi Ueda, Yasuji Muramatsu and Jonathan D. DenlingerFunctions of Metal Oxide for Thermoelectric Materials and Electronic StructuresSunao Sugihara, Koujiroh Nishiyama, Yuka Igarashi and Kentaroh MorikawaCharacteristics of Chemical Bond in Perovskite-type HydridesYoshifumi Shinzato, Kenji Komiya, Yoshitaka Takahashi, Hiroshi Yukawa, Masahiko Morinaga and Shinichi OrimoChemical bonding of mobile cations in superionic conductorsY. Kowada, M. Tatsumisago, T. Minami, and H. AdachiArchitecture 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 MonomerLiang Pu, Qing Wang, Yong Zhang, Qiang Miao, Yang-Soo Kim, Zhibing ZhangCurrent situation and future development of discrete variational multielectron (DVME) methodKazuyoshi Ogasawara and Shinta WatanabeEvaluation of Laboratory Ultra Soft X-Ray Absorption Spectrometer by Li-K XANES measurements and their DV-X? calculationsTsutomu Kurisaki, Yuichi Nakazono, Shuji Matsuo, Rupert C. C. Perera, James H. Underwood and Hisanobu WakitaAb initio calculation of the electronic structure of ZnO with an impurity from Li to BiYusuke Kinoshita, Atsushi Nakamura, Takayuki Noguchi, Takeshi Inoue, Takumi Tomita, and Yoshinori HayafujiFirst-Principles Investigation of Dimethyl Ether Steam ReformingKimichika Fukushima