Advances in Quantum Chemistry - 1st Edition - ISBN: 9780123739261, 9780080569161

Advances in Quantum Chemistry, Volume 54

1st Edition

DV-Xá for Industrial-Academic Cooperation

Serial Editors: John Sabin Erkki Brandas
eBook ISBN: 9780080569161
Hardcover ISBN: 9780123739261
Imprint: Academic Press
Published Date: 12th March 2008
Page Count: 408
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Table of Contents

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. 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-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


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.

Key Features

  • 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


Quantum chemists, physical chemists, physicists


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© Academic Press 2008
Academic Press
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About the Serial Editors

John Sabin Serial Editor

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.

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA

Erkki Brandas Serial Editor

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.

Affiliations and Expertise

Uppsala University, Sweden