• 5574 引用
  • 37 h指数
1990 …2020

年単位の研究成果

Pureに変更を加えた場合、すぐここに表示されます。

研究成果

フィルター
Article
2010
24 引用 (Scopus)
6 引用 (Scopus)
6 引用 (Scopus)
30 引用 (Scopus)

Unusual energy balance between atoms in postperovskite MgSiO3

Hirate, H., Sawai, H., Saito, Y., Yukawa, H., Morinaga, M. & Nakai, H., 2010 10 1, : : Journal of the American Ceramic Society. 93, 10, p. 3449-3454 6 p.

研究成果: Article

1 引用 (Scopus)
2009
166 引用 (Scopus)

Density functional study on core ionization spectra of cytidine and its fragments

Thompson, A., Saha, S., Wang, F., Tsuehimoehi, T., Nakata, A., Imamura, Y. & Nakai, H., 2009 3 24, : : Bulletin of the Chemical Society of Japan. 82, 2, p. 187-195 9 p.

研究成果: Article

15 引用 (Scopus)
105 引用 (Scopus)
49 引用 (Scopus)
27 引用 (Scopus)
16 引用 (Scopus)
4 引用 (Scopus)
6 引用 (Scopus)
102 引用 (Scopus)

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

Hirate, H., Saito, Y., Nakaya, I., Sawai, H., Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2009 10, : : International Journal of Quantum Chemistry. 109, 12, p. 2793-2800 8 p.

研究成果: Article

10 引用 (Scopus)

Rh(II)-catalyzed skeletal reorganization of 1,6- and 1,7-enynes through electrophilic activation of alkynes

Ota, K., Sang, I. L., Tang, J. M., Takachi, M., Nakai, H., Morimoto, T., Sakurai, H., Kataoka, K. & Chatani, N., 2009 10 28, : : Journal of the American Chemical Society. 131, 42, p. 15203-15211 9 p.

研究成果: Article

68 引用 (Scopus)
15 引用 (Scopus)
2008

Analysis on excitation of molecules with Ih symmetry: Frozen orbital analysis and general rules

Baba, T., Imamura, Y., Okamoto, M. & Nakai, H., 2008 3 5, : : Chemistry Letters. 37, 3, p. 322-323 2 p.

研究成果: Article

4 引用 (Scopus)

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

Tsuchimochi, T., Kobayashi, M., Nakata, A., Imamura, Y. & Nakai, H., 2008 11 15, : : Journal of Computational Chemistry. 29, 14, p. 2311-2316 6 p.

研究成果: Article

19 引用 (Scopus)
27 引用 (Scopus)
2 引用 (Scopus)

Discovery of hexacoordinate hypervalent carbon compounds: Density functional study

Kikuchi, Y., Ishii, M., Akiba, K. Y. & Nakai, H., 2008 7 20, : : Chemical Physics Letters. 460, 1-3, p. 37-41 5 p.

研究成果: Article

10 引用 (Scopus)
7 引用 (Scopus)

Estimation of redox potential of strained si by density functional theory calculation

Sakata, K., Ishizaki, S., Nakai, H. & Homma, T., 2008 3 13, : : Journal of Physical Chemistry C. 112, 10, p. 3538-3542 5 p.

研究成果: Article

3 引用 (Scopus)
111 引用 (Scopus)
14 引用 (Scopus)
11 引用 (Scopus)
2007

2H- And13C-labelling studies on skeletal reorganization of 1,6-enynes

Nakai, H. & Chatani, N., 2007 12 5, : : Chemistry Letters. 36, 12, p. 1494-1495 2 p.

研究成果: Article

23 引用 (Scopus)
6 引用 (Scopus)
120 引用 (Scopus)
32 引用 (Scopus)

Application of bond energy density analysis (Bond-EDA) to Diels-Alder reaction

Baba, T., Ishii, M., Kikuchi, Y. & Nakai, H., 2007 5 5, : : Chemistry Letters. 36, 5, p. 616-617 2 p.

研究成果: Article

10 引用 (Scopus)

A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons

Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2007 12 1, : : Acta Materialia. 55, 20, p. 6673-6680 8 p.

研究成果: Article

11 引用 (Scopus)
10 引用 (Scopus)
30 引用 (Scopus)

Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory

Hoshino, M., Tsukamoto, Y. & Nakai, H., 2007 11 15, : : International Journal of Quantum Chemistry. 107, 14, p. 2575-2585 11 p.

研究成果: Article

7 引用 (Scopus)

Energy density analysis of the chemical bond between atoms in perovskite-type hydrides

Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2007 10 31, : : Journal of Alloys and Compounds. 446-447, p. 96-100 5 p.

研究成果: Article

10 引用 (Scopus)

Extension of energy density analysis to periodic boundary condition calculation: Evaluation of locality in extended systems

Nakai, H., Kurabayashi, Y., Katouda, M. & Atsumi, T., 2007 4 11, : : Chemical Physics Letters. 438, 1-3, p. 132-138 7 p.

研究成果: Article

30 引用 (Scopus)
34 引用 (Scopus)

Grid-based energy density analysis: Implementation and assessment

Imamura, Y., Takahashi, A. & Nakai, H., 2007 1 29, : : Journal of Chemical Physics. 126, 3, 034103.

研究成果: Article

23 引用 (Scopus)
11 引用 (Scopus)

Implementation of divide-and-conquer method including hartree-fock exchange interaction

Akama, T., Kobayashi, M. & Nakai, H., 2007 9 1, : : Journal of Computational Chemistry. 28, 12, p. 2003-2012 10 p.

研究成果: Article

99 引用 (Scopus)

Isotope effect in dihydrogen-bonded systems: Application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory

Nakai, H., Ikabata, Y., Tsukamoto, Y., Imamura, Y., Miyamoto, K. & Hoshino, M., 2007 10 21, : : Molecular Physics. 105, 19-22, p. 2649-2657 9 p.

研究成果: Article

15 引用 (Scopus)

Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?

Akama, T., Fujii, A., Kobayashi, M. & Nakai, H., 2007 10 21, : : Molecular Physics. 105, 19-22, p. 2799-2804 6 p.

研究成果: Article

37 引用 (Scopus)
公開
14 引用 (Scopus)
68 引用 (Scopus)

Theoretical design of monofunctional psoralen compounds in photochemotherapy

Nakata, A., Baba, T. & Nakai, H., 2007 12 1, : : Bulletin of the Chemical Society of Japan. 80, 7, p. 1341-1349 9 p.

研究成果: Article

4 引用 (Scopus)

Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives

Yamauchi, Y., Akiba, K. Y. & Nakai, H., 2007 9 5, : : Chemistry Letters. 36, 9, p. 1120-1121 2 p.

研究成果: Article

10 引用 (Scopus)
20 引用 (Scopus)
8 引用 (Scopus)