Advances in Quantum Chemistry

DV-Xá for Industrial-Academic Cooperation
Erscheinungsjahr 2008
ISBN: 978-0-12-373926-1
Verlag: William Andrew Publishing

Buch, Englisch, 408 Seiten, Format (B × H): 165 mm x 240 mm, Gewicht: 860 g

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.

Zielgruppe

Quantum chemists, physical chemists, physicists

Autoren/Hrsg.

Weitere Mitwirkende

Sabin, John R.

Brändas, Erkki J.

Kawai, Jun

Kim, Yang-Soo

Adachi, Hirohiko

Fachgebiete

• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Physik Angewandte Physik Chemische Physik

Inhaltsverzeichnis

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

Über Autor(innen)

Sabin, John R.
John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.
Sabin's research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile's mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target's mean excitation energy. He has written some 250 articles in this and related fields.
Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

Brändas, Erkki J.
Erkki Brändas was born in Tampere, Finland in July1940 and was, as a Finnish war child, transported to Sweden in February 1942, finally adopted by his Swedish parents and given Swedish citizenship in 1947. He received his FL (PhD) in 1969 and Doctor of Philosophy (habilitation) in 1972, both at Uppsala University. Except for guest professorships in USA, Germany, Israel, he spent his professional career in Uppsala employed as Assistant- Associate- and Full Professor from 1975 until retirement in 2007. In addition to serving as chairman of the department of Quantum Chemistry, he was appointed Executive Director of the Uppsala Graduate School Advanced Instrumentation and Measurement supervising the doctoral education of 35 PhD's from 1997-2007. He has served on various international scientific and editorial boards, e.g. Wiley, Elsevier and Springer including the service as Editor-in-Chief for the International Journal of Quantum Chemistry, Series Editor of the Advances in Quantum Chemistry. He is the current President of the International Society for Theoretical Chemical Physics, since 15 years, chairing a variety of international congresses and other numerous meetings, schools and workshops. He has published over 260 articles and edited more than 50 books on fundamental theoretical chemical physics from research on atoms, molecules and solid-state physics to complex enough systems in biology - from the microscopic realm to the cosmological rank.