• 5657 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
2 引用 (Scopus)
4 引用 (Scopus)
3 引用 (Scopus)
20 引用 (Scopus)
17 引用 (Scopus)

Local response dispersion method in periodic systems: Implementation and assessment

Ikabata, Y., Tsukamoto, Y., Imamura, Y. & Nakai, H., 2015 2 15, : : Journal of Computational Chemistry. 36, 5, p. 303-311 9 p.

研究成果: Article

2 引用 (Scopus)
40 引用 (Scopus)
29 引用 (Scopus)
17 引用 (Scopus)
公開
5 引用 (Scopus)
73 引用 (Scopus)

Mechanism of photochemical reaction of permanganate ion

Nakai, H. & Nakatsuji, H., 1994 1 1, : : Journal of Molecular Structure: THEOCHEM. 311, p. 141-151 11 p.

研究成果: Article

6 引用 (Scopus)

Mechanism of photochemical reaction of permanganate ion

Nakai, H. & Nakatsuji, H., 1994 1 1, : : Journal of Molecular Structure. 311, p. 141-151 11 p.

研究成果: Article

Mechanism of the partial oxidation of ethylene on an Ag surface: Dipped adcluster model study

Nakatsuji, H., Nakai, H., Ikeda, K. & Yamamoto, Y., 1997 7 20, : : Surface Science. 384, 1-3, p. 315-333 19 p.

研究成果: Article

39 引用 (Scopus)
14 引用 (Scopus)
公開
14 引用 (Scopus)

Molecular orbital study on the reaction mechanisms of electroless deposition processes

Homma, T., Komatsu, I., Tamaki, A., Nakai, H. & Osaka, T., 2001 9 1, : : Electrochimica Acta. 47, 1, p. 47-53 7 p.

研究成果: Article

50 引用 (Scopus)

Natural atomic orbital based energy density analysis: Implementation and applications

Baba, T., Takeuchi, M. & Nakai, H., 2006 6 12, : : Chemical Physics Letters. 424, 1-3, p. 193-198 6 p.

研究成果: Article

23 引用 (Scopus)
11 引用 (Scopus)
37 引用 (Scopus)

Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals

Ikabata, Y., Wang, Q., Yoshikawa, T., Ueda, A., Murata, T., Kariyazono, K., Moriguchi, M., Okamoto, H., Morita, Y. & Nakai, H., 2017 12 1, : : npj Quantum Materials. 2, 1, 33.

研究成果: Article

11 引用 (Scopus)
9 引用 (Scopus)
11 引用 (Scopus)

Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method

Sodeyama, K., Miyamoto, K. & Nakai, H., 2006 4 3, : : Chemical Physics Letters. 421, 1-3, p. 72-76 5 p.

研究成果: Article

21 引用 (Scopus)
56 引用 (Scopus)
25 引用 (Scopus)
69 引用 (Scopus)
5 引用 (Scopus)
6 引用 (Scopus)
1 引用 (Scopus)

Oxidation mechanism of propylene on an Ag surface: Dipped adcluster model study

Hu, Z. M., Nakai, H. & Nakatsuji, H., 1998 4 10, : : Surface Science. 401, 3, p. 371-391 21 p.

研究成果: Article

43 引用 (Scopus)
16 引用 (Scopus)
102 引用 (Scopus)

Potential energy curves of dioxygen anion species, O-2 and O2-2

Nakatsuji, H. & Nakai, H., 1992 9 18, : : Chemical Physics Letters. 197, 4-5, p. 339-345 7 p.

研究成果: Article

35 引用 (Scopus)
6 引用 (Scopus)

Principal component analysis with energy density of Calophyllum coumarins

Takeuchi, M., Nakata, A. & Nakai, H., 2005 6 5, : : Chemistry Letters. 34, 6, p. 844-845 2 p.

研究成果: Article

11 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)

Quantitative evaluation of catalytic effect of metal chlorides on the decomposition reaction of NaAlH4

Hirate, H., Saito, Y., Nakaya, I., Sawai, H., Yukawa, H., Morinaga, M. & Nakai, H., 2011 4, : : International Journal of Quantum Chemistry. 111, 5, p. 950-960 11 p.

研究成果: Article

5 引用 (Scopus)
13 引用 (Scopus)
7 引用 (Scopus)
8 引用 (Scopus)

Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules

Ishikawa, A., Kamata, M. & Nakai, H., 2016 7 1, : : Chemical Physics Letters. 655-656, p. 103-109 7 p.

研究成果: Article

2 引用 (Scopus)
1 引用 (Scopus)

Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation

Ikabata, Y., Aiba, R., Iwanade, T., Nishizawa, H., Wang, F. & Nakai, H., 2018 5 14, : : Journal of Chemical Physics. 148, 18, 184110.

研究成果: Article

4 引用 (Scopus)

Quantum chemistry beyond Born–Oppenheimer approximation on a quantum computer: A simulated phase estimation study

Veis, L., Višňák, J., Nishizawa, H., Nakai, H. & Pittner, J., 2016 9 15, : : International Journal of Quantum Chemistry. 116, 18, p. 1328-1336 9 p.

研究成果: Article

5 引用 (Scopus)
4 引用 (Scopus)

RAQET: Large-scale two-component relativistic quantum chemistry program package

Hayami, M., Seino, J., Nakajima, Y., Nakano, M., Ikabata, Y., Yoshikawa, T., Oyama, T., Hiraga, K., Hirata, S. & Nakai, H., 2018 10 15, : : Journal of Computational Chemistry. 39, 27, p. 2333-2344 12 p.

研究成果: Article

4 引用 (Scopus)

Reactions of protonated water clusters H+(H2O) n (n = 1-6) with dimethylsulfoxide in a guided ion beam apparatus

Kawai, Y., Yamaguchi, S., Okada, Y., Takeuchi, K., Yamauchi, Y., Ozawa, S. & Nakai, H., 2003 8 8, : : Chemical Physics Letters. 377, 1-2, p. 69-73 5 p.

研究成果: Article

28 引用 (Scopus)
37 引用 (Scopus)