Volume 109; Issue 12

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International Journal of Quantum Chemistry
Volume 109; Issue 12

International Journal of Quantum Chemistry

Volume 109; Issue 12

1

Energetics of oxide nanoparticles

Alexandra Navrotsky

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 563 KB

english, 2009

2

Electronic structure calculations of carbon nanohorns for their chemical state analysis using soft X-ray spectroscopy

Taiji Amano, Yasuji Muramatsu

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 317 KB

english, 2009

3

2D spectrochemical series of ML6 metal complexes for controlling the ligand field splitting

Tomohiko Ishii, Shino Tsuboi, Shohei Yukinari, Genta Sakane, Masahiro Yamashita, Brian K. Breedlove

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 503 KB

english, 2009

4

Formation energies of the intermetallic compounds at the ground and thermally excited states determined by the ab initio energetic calculation and calorimetric measurement

M. Morishita, H. Yamamoto, S. Shikada, M. Kusumoto, Y. Matsumoto, A. Onoue, N. Nishimura, H. Ohtani

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 303 KB

english, 2009

5

Review of multicomponent molecular orbital method for direct treatment of nuclear quantum effect

Takayoshi Ishimoto, Masanori Tachikawa, Umpei Nagashima

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 440 KB

english, 2009

6

Quantitative approach to the understanding of catalytic effect of metal oxides on the desorption reaction of MgH2

H. Hirate, Y. Saito, I. Nakaya, H. Sawai, Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, H. Nakai

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 289 KB

english, 2009

7

Investigation of lattice defects in LaNi 5 by positron annihilation spectroscopy and first-principles calculations

Masataka Mizuno, Hideki Araki, Yasuharu Shirai

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 230 KB

english, 2009

8

High-resolution soft X-ray spectral analysis in the CK region of titanium carbide using the DV-Xα molecular orbital method

Kenta Shimomura, Yasuji Muramatsu, Jonathan D. Denlinger, Eric M. Gullikson

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 222 KB

english, 2009

9

Total cluster energy calculation of lithium ion conductors by the DV-Xα method

Y. Kowada, W. Nishitani, K. Ogasawara

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 223 KB

english, 2009

10

DV-Xα study on the electronic structure of C120 isomers derived from the general Stone–Wales rearrangement

Akito Takashima, Toshiaki Nishii, Jun Onoe

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 379 KB

english, 2009

11

Molecular orbital study on a mechanism of adhesion between carbides and optical glass with high refractive index

Yasuhiro Fujiwara, Tomohiko Yoshioka, Junzo Tanaka

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 828 KB

english, 2009

12

Fluorescence spectra of Pr3+ ions in phosphate materials calculated by the DVME method

Y. Kowada, S. Noma, K. Ogasawara

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 272 KB

english, 2009

13

A Gaussian quadrature method for total energy analysis in electronic state calculations

Kimichika Fukushima

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 202 KB

english, 2009

14

Interface science in nanoparticles: An electronic structure view of photon-in/photon-out soft-X-ray spectroscopy

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 443 KB

english, 2009

15

Calculation of the electronic structure of AmO2 and Pr6O11 for XANES analysis with redox property

Chikashi Suzuki, Tsuyoshi Nishi, Masami Nakada, Mitsuo Akabori, Masaru Hirata, Yoshiyuki Kaji

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 418 KB

english, 2009

16

Preface

Masao Morishita, Yasuji Muramatsu, Kazuyoshi Ogasawara, Masahiko Morinaga

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 39 KB

english, 2009

17

List of participants

Journal:

International Journal of Quantum Chemistry

Year:

2009

File:

PDF, 53 KB

2009

18

Electronic temperature in divide-and-conquer electronic structure calculation revisited: Assessment and improvement of self-consistent field convergence

Tomoko Akama, Masato Kobayashi, Hiromi Nakai

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 207 KB

english, 2009

19

First-principles calculation of magnetic circular dichroism of transition-metal L2,3-edge X-ray absorption near-edge structures

K. Ogasawara, A. Chaya, S. Watanabe, H. Yoshida

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 392 KB

english, 2009

20

Light emission due to the quantum confinement of carriers in silicon-based nanostructures

Yoshinori Hayafuji, Kengo Ohmori, Kazushi Igei, Nobuo Kambara

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 220 KB

english, 2009

21

High thermoelectric performance of metal-substituted samples of α-Fe2O3 and computation of their electronic structures by the DV-Xα method

Sunao Sugihara, Chikashi Suzuki, Ryohei Kameya

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 416 KB

english, 2009