Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 12

Results: 21

Energetics of oxide nanoparticles.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2647, doi. 10.1002/qua.21981

By:

Navrotsky, Alexandra

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2728, doi. 10.1002/qua.22040

By:

Amano, Taiji;
Muramatsu, Yasuji

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2734, doi. 10.1002/qua.22044

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2695, doi. 10.1002/qua.22060

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2677, doi. 10.1002/qua.22069

By:

Ishimoto, Takayoshi;
Tachikawa, Masanori;
Nagashima, Umpei

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2793, doi. 10.1002/qua.22075

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2758, doi. 10.1002/qua.22080

By:

Mizuno, Masataka;
Araki, Hideki;
Shirai, Yasuharu

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2722, doi. 10.1002/qua.22082

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2658, doi. 10.1002/qua.22084

By:

Kowada, Y.;
Nishitani, W.;
Ogasawara, K.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2773, doi. 10.1002/qua.22100

By:

Takashima, Akito;
Nishii, Toshiaki;
Onoe, Jun

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2780, doi. 10.1002/qua.22122

By:

Fujiwara, Yasuhiro;
Yoshioka, Tomohiko;
Tanaka, Junzo

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2753, doi. 10.1002/qua.22138

By:

Kowada, Y.;
Noma, S.;
Ogasawara, K.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2664, doi. 10.1002/qua.22154

By:

Fukushima, Kimichika

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2714, doi. 10.1002/qua.22174

By:

Guo, Jinghua

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2744, doi. 10.1002/qua.22191

By:

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

Publication type:

Article

Preface.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2639, doi. 10.1002/qua.22209

By:

Morishita, Masao;
Muramatsu, Yasuji;
Ogasawara, Kazuyoshi;
Morinaga, Masahiko

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2640, doi. 10.1002/qua.22210
Publication type:: Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2706, doi. 10.1002/qua.22229

By:

Akama, Tomoko;
Kobayashi, Masato;
Nakai, Hiromi

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2672, doi. 10.1002/qua.22239

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2764, doi. 10.1002/qua.22279

By:

Hayafuji, Yoshinori;
Ohmori, Kengo;
Igei, Kazushi;
Kambara, Nobuo

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 12, p. 2788, doi. 10.1002/qua.22282

By:

Sugihara, Sunao;
Suzuki, Chikashi;
Kameya, Ryohei

Publication type:

Article

Works matching IS 00207608 AND DT 2009 AND VI 109 AND IP 12

Energetics of oxide nanoparticles.

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

2D spectrochemical series of ML<sub>6</sub> metal complexes for controlling the ligand field splitting.

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

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

Quantitative approach to the understanding of catalytic effect of metal oxides on the desorption reaction of MgH<sub>2</sub>.

Investigation of lattice defects in LaNi <sub>5</sub> by positron annihilation spectroscopy and first-principles calculations.

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

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

DV-Xα study on the electronic structure of C<sub>120</sub> isomers derived from the general Stone–Wales rearrangement.

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

Fluorescence spectra of Pr<sup>3+</sup> ions in phosphate materials calculated by the DVME method.

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

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

Calculation of the electronic structure of AmO<sub>2</sub> and Pr<sub>6</sub>O<sub>11</sub> for XANES analysis with redox property.

Preface.

List of participants.

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

First-principles calculation of magnetic circular dichroism of transition-metal L<sub>2,3</sub>-edge X-ray absorption near-edge structures.

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

High thermoelectric performance of metal-substituted samples of α-Fe<sub>2</sub>O<sub>3</sub> and computation of their electronic structures by the DV-Xα method.