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Advances in quantum chemistry. Volume 54, DV-Xalpha for industrial-academic cooperation /
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 result...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
London, UK :
Elsevier/Academic Press,
2008.
|
| Colección: | Advances in quantum chemistry ;
v. 54. |
| Temas: | |
| Acceso en línea: | Texto completo |
MARC
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| 050 | 4 | |a QD453 |b .A28 vol. 54 | |
| 082 | 0 | 4 | |a 541.383082 |
| 245 | 0 | 0 | |a Advances in quantum chemistry. |n Volume 54, |p DV-Xalpha for industrial-academic cooperation / |c editors, John R. Sabin, Erkki Br�andas ; founding editor, Per-Olov L�owdin ; guest editors, Jun Kawai, Yang-Soo Kim, Hirohiko Adachi. |
| 260 | |a London, UK : |b Elsevier/Academic Press, |c 2008. | ||
| 300 | |a 1 online resource (xxviii, 363 pages) : |b illustrations (some color). | ||
| 336 | |a text |b txt |2 rdacontent | ||
| 337 | |a computer |b c |2 rdamedia | ||
| 338 | |a online resource |b cr |2 rdacarrier | ||
| 490 | 1 | |a Advances in quantum chemistry ; |v v. 54 | |
| 504 | |a Includes bibliographical references and index. | ||
| 520 | |a 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-X�a Method. The focus is on key issues of materials science, surfaces, boundaries, defects, metals, ceramics and organic materials and spectroscopy. The DV-X�a 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. | ||
| 588 | 0 | |a Print version record. | |
| 505 | 0 | |a ; ; 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. | |
| 505 | 0 | |a 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. | |
| 505 | 0 | |a B�rndas; ; ; ; 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. | |
| 505 | 0 | |a 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 | |
| 650 | 0 | |a Quantum chemistry. | |
| 650 | 6 | |a Chimie quantique. |0 (CaQQLa)201-0045730 | |
| 650 | 7 | |a Quantum chemistry |2 fast |0 (OCoLC)fst01085086 | |
| 700 | 1 | |a Sabin, John R. | |
| 700 | 1 | |a Br�andas, Erkki. | |
| 830 | 0 | |a Advances in quantum chemistry ; |v v. 54. | |
| 856 | 4 | 0 | |u https://sciencedirect.uam.elogim.com/science/book/9780123739261 |z Texto completo |
| 880 | 0 | |6 505-00 |a 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, | |
| 880 | 0 | |6 505-00 |a �K�vr; ; X-ray Absorption Spectroscopic Study on Polymerization of Aqueous Aluminate by DV-X#xF061; 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. | |
| 880 | 0 | |6 505-00 |a 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. | |