Author(s): Erkki J. Brandas, Hiorohiko Adachi, Masayuki Uda, Rika Sekine (Eds.)
Series: Advances in Quantum Chemistry 42
Publisher: Academic
Year: 2003
Language: English
Pages: 1-477
City: San Diego, Calif. ; London
Content:
Editorial Board
Pages ii-iii
Contributors
Pages xiii-xvi
Preface
Page xvii
H. Adachi, M. Uda, H. Wakita
Many-electron theory for electronic transition process — Its importance in materials science Original Research Article
Pages 1-22
Hirohiko Adachi, Kazuyoshi Ogasawara
Grain boundary plasticity and failure in oxide ceramics at high temperatures Original Research Article
Pages 23-33
Taketo Sakuma
Toward structure-function relations — A hybrid quantum/classical approach Original Research Article
Pages 35-66
D.E. Ellis, O. Warschkow
Many-electron calculation for the analysis of optical absorption spectra in Cr4+-doped solid-state laser crystals Original Research Article
Pages 67-76
Takugo Ishii, Kazuyoshi Ogasawara, Hirohiko Adachi
Theoretical calculations of positron annihilation characteristics in inorganic solids — Recent advances and problems Original Research Article
Pages 77-108
M. àob, H. Sormann, J. Kuriplach
Theoretical calculation of positron lifetimes for defects in solids Original Research Article
Pages 109-126
Masataka Mizuno, Hideki Araki, Yasuharu Shirai
Recent advances in the calculations for momentum distributions of annihilating electron-positron pairs in solids Original Research Article
Pages 127-143
M. Alatalo, M.J. Puska
Electronic structures and electrode potentials of layered lithium insertion electrodes by the first principles calculation Original Research Article
Pages 145-161
Yukinori Koyama, Isao Tanaka, Hirohiko Adachi
Electronic structure of chromium aluminum oxide Original Research Article
Pages 163-173
Jyunju Chang, Youngmin Choi, Jae Do Lee
Electronic states associated with bond disorder at ZnO grain boundaries Original Research Article
Pages 175-186
Fumiyasu Oba, Isao Tanaka, Hirohiko Adachi
Chemical bonding state of sodium silicates Original Research Article
Pages 187-198
Tokuro Nanba, Tatsuya Hagiwara, Yoshinari Miura
First principles calculations of pressure-induced structural phase transition of Co Original Research Article
Pages 199-207
Tomoyuki Yamamoto
Electronic structure of Er doped GaAs Original Research Article
Pages 209-214
Shinichi Itoh
Electronic structures of Sr1−xLaxRuO3 Original Research Article
Pages 215-222
H. Nakatsugawa, E. Iguchi, Y. Oohara
DV-Xα cluster calculations of spin-states in hydrogen and Cu oxide clusters Review Article
Pages 223-238
Kimichika Fukushima
New pseudo-binary titanium silicide systems for lowering phase transformation temperature Review Article
Pages 239-261
K. Takai, M. Seike, K. Tanaka, Y. Hayafuji
Local electronic structures of hydrogen and phase stability of vanadium hydride, V2H Original Research Article
Pages 263-273
Hiroshi Yukawa, Shigeyuki Ito, Daisuke Yamashita, Masahiko Morinaga
Superconducting transition temperature of Laves phase V2Zr compounds with alloyed magnetic elements Review Article
Pages 275-281
Wataru Takahara, Hiroshi Maeda, Fumiyoshi Minami
A new approach to electron transition during inner-shell ionization Original Research Article
Pages 283-297
Takeshi Mukoyama, Masayuki Uda
Density functional theory calculations of quantum electron transport: carbon nanotubes-gold contacts Original Research Article
Pages 299-314
JoséLuis Mozos, Pablo Ordejón, Mads Brandbyge, Jeremy Taylor, Kurt Stokbro
Energetics and chemical bonding of lithium absorbed carbon nanotubes Review Article
Pages 315-330
Yi Liu, Hiroshi Yukawa, Masahiko Morinaga
Interpreting Auger spectra in cluster approximation Review Article
Pages 331-352
László Kövér
Theoretically predicted soft x-ray emission and absorption spectra of graphitic-structured BC2N Original Research Article
Pages 353-361
Yasuji Muramatsu
Theories for excited states Review Article
Pages 363-381
Á. Nagy
New perspectives in theoretical chemical physics Review Article
Pages 383-397
Erkki J. Brändas
Near edge structures of Mg-, Co-, Cu- and Zn-tetraphenylporphyrins measured by PESA and calculated with DV-Xα Original Research Article
Pages 399-405
Y. Nakajima, M. Hoshino, D. Yamashita, M. Uda
Theoretical analysis of XANES for aqueous aluminum salt solutions Review Article
Pages 407-417
Shuji Matsuo, Kaori Shirozu, Yuichi Tateishi, Hisanobu Wakita, Takushi Yokoyama
Self-absorption correction for Mn, Fe and Cu L X-ray spectra based on MO calculations Original Research Article
Pages 419-427
D. Yamashita, Y. Nakajima, H. Nakamatsu, M. Uda
First-principles analysis of tunneling spectra for rutile TiO2 (110) surface with oxygen vacancies Review Article
Pages 429-438
Yoshiyuki Sakai
Electronic structures of silicon clusters with vacancies Review Article
Pages 439-451
Noboru Esashi, Yasuhiko Ohama, Yoshinori Hayafuji
Density of states of Cu with stacking faults Original Research Article
Pages 453-463
Yoko Uchida, Tomoko Jimbo, D. Yamashita, M. Uda
Analysis of wetting property of electrode metal on A1N at their interface using discrete variational-Xα Review Article
Pages 465-474
Sunao Sugihara, Masahiro Yamamoto, Takamasa Isobe, Yukio Yutoh
Subject index
Pages 475-477
