• 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
1990
47 引用 (Scopus)
1991
37 引用 (Scopus)

Theoretical study on the ground and excited states of MnO4 -

Nakai, H., Ohmori, Y. & Nakatsuji, H., 1991 1 1, : : Journal of Chemical Physics. 95, 11, p. 8287-8291 5 p.

研究成果: Article

54 引用 (Scopus)
1992

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)
1993
14 引用 (Scopus)
74 引用 (Scopus)

Theoretical study on the methane activation reactions by Pt, Pt+, and Pt- atoms

Hada, M., Nakatsuji, H., Nakai, H., Gyobu, S. & Miki, S., 1993 4 30, : : Journal of Molecular Structure: THEOCHEM. 281, 2-3, p. 207-212 6 p.

研究成果: Article

12 引用 (Scopus)
1994

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

Theoretical study on the ground and excited states of the chromate anion CrO42-

Jitsuhiro, S., Nakai, H., Hada, M. & Nakatsuji, H., 1994 1 1, : : The Journal of Chemical Physics. 101, 2, p. 1029-1036 8 p.

研究成果: Article

24 引用 (Scopus)
1995

Electronic mechanism of the surface enhanced Raman scattering

Nakai, H. & Nakatsuji, H., 1995 1 1, : : The Journal of Chemical Physics. 103, 6, p. 2286-2294 9 p.

研究成果: Article

35 引用 (Scopus)

Theoretical study on the electronic spectrum of TcO4-

Hasegawa, J., Toyota, K., Hada, M., Nakai, H. & Nakatsuji, H., 1995 12 1, : : Theoretica Chimica Acta. 92, 6, p. 351-359 9 p.

研究成果: Article

7 引用 (Scopus)

Theoretical study on the photochemical decomposition reaction of permanganate ion, MnO4-

Nakai, H., Ohmori, Y. & Nakatsuji, H., 1995 1 1, : : Journal of physical chemistry. 99, 21, p. 8550-8555 6 p.

研究成果: Article

16 引用 (Scopus)
1996

Ab initio molecular orbital model of scanning tunneling microscopy

Fujita, T., Nakai, H. & Nakatsuji, H., 1996 1 1, : : Journal of Chemical Physics. 104, 6, p. 2410-2417 8 p.

研究成果: Article

71 引用 (Scopus)

CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study

Zhanpeisov, N. U., Nakatsuji, H., Hada, M., Nakai, H. & Anpo, M., 1996 12, : : Catalysis Letters. 42, 3-4, p. 173-176 4 p.

研究成果: Article

29 引用 (Scopus)

Frozen-orbital analysis of the excited states of metal complexes in high symmetry: Oh case

Nakai, H., Morita, H. & Nakatsuji, H., 1996 12 1, : : Journal of physical chemistry. 100, 39, p. 15753-15759 7 p.

研究成果: Article

8 引用 (Scopus)

Theoretical study on the photostimulated desorption of CO from a Pt surface

Nakatsuji, H., Morita, H., Nakai, H., Murata, Y. & Fukutani, K., 1996 1 1, : : Journal of Chemical Physics. 104, 2, p. 714-726 13 p.

研究成果: Article

32 引用 (Scopus)
1997

Ab initio molecular orbital model of scanning tunneling microscopy. Benzene and benzene adsorbed on a Ag surface

Hidaka, M., Fujita, T., Nakai, H. & Nakatsuji, H., 1997 1 10, : : Chemical Physics Letters. 264, 3-4, p. 371-375 5 p.

研究成果: Article

1 引用 (Scopus)

Activation of O2 on Cu, Ag, and Au surfaces for the epoxidation of ethylene: Dipped adcluster model study

Nakatsuji, H., Hu, Z. M., Nakai, H. & Ikeda, K., 1997 10 8, : : Surface Science. 387, 1-3, p. 328-341 14 p.

研究成果: Article

65 引用 (Scopus)
5 引用 (Scopus)

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)
30 引用 (Scopus)
4 引用 (Scopus)
1998

An extension of ab initio molecular orbital theory to nuclear motion

Tachikawa, M., Mori, K., Nakai, H. & Iguchi, K., 1998, : : Chemical Physics Letters. 290, 4-6, p. 437-442 6 p.

研究成果: Article

174 引用 (Scopus)
1 引用 (Scopus)

Electronic structures of MoF6 and MoOF4 in the ground and excited states: A SAC-CI and frozen-orbital-analysis study

Nakai, H., Morita, H., Tomasello, P. & Nakatsuji, H., 1998 3 12, : : Journal of Physical Chemistry A. 102, 11, p. 2033-2043 11 p.

研究成果: Article

11 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)

Theoretical Study of the Ionized Electronic Structure of the Octahedral Complex MoF6

Morita, H., Nakai, H., Tomasello, P. & Nakatsuji, H., 1998 7, : : Bulletin of the Chemical Society of Japan. 69, 7, p. 1893-1899 7 p.

研究成果: Article

3 引用 (Scopus)
1999
39 引用 (Scopus)
37 引用 (Scopus)
2000

Theoretical study on ammonia cluster ions: Nature of thermodynamic magic number

Nakai, H., Goto, T., Ichikawa, T., Okada, Y., Orii, T. & Takeuchi, K., 2000 12 15, : : Chemical Physics. 262, 2-3, p. 201-210 10 p.

研究成果: Article

15 引用 (Scopus)

Theoretical study on ammonia cluster ions: Nature of kinetic magic number

Nakai, H., Goto, T., Okada, Y., Orii, T., Takeuchi, K., Ichihashi, M. & Kondow, T., 2000 5 1, : : Journal of Chemical Physics. 112, 17, p. 7409-7415 7 p.

研究成果: Article

7 引用 (Scopus)
46 引用 (Scopus)
26 引用 (Scopus)
2001
33 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

49 引用 (Scopus)
56 引用 (Scopus)
14 引用 (Scopus)
10 引用 (Scopus)
2002

Ab initio MD simulation of collision reaction between ammonia cluster ion and ammonia monomer

Nakai, H., Yamauchi, Y., Matsuda, A., Okada, Y. & Takeuchi, K., 2002 9 13, : : Journal of Molecular Structure: THEOCHEM. 592, 1-3, p. 61-67 7 p.

研究成果: Article

7 引用 (Scopus)

DFT calculation analysis of the infrared spectra of ethylene adsorbed on Cu(110), Pd(110), and Ag(110)

Itoh, K., Kiyohara, T., Shinohara, H., Ohe, C., Kawamura, Y. & Nakai, H., 2002 10 17, : : Journal of Physical Chemistry B. 106, 41, p. 10714-10721 8 p.

研究成果: Article

29 引用 (Scopus)
28 引用 (Scopus)

Energy density analysis with Kohn-Sham orbitals

Nakai, H., 2002 9 2, : : Chemical Physics Letters. 363, 1-2, p. 73-79 7 p.

研究成果: Article

91 引用 (Scopus)
107 引用 (Scopus)
2003

Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

Nakai, H., Yamauchi, Y., Nakata, A., Baba, T. & Takahashi, H., 2003 8 22, : : Journal of Chemical Physics. 119, 8, p. 4223-4228 6 p.

研究成果: Article

12 引用 (Scopus)
21 引用 (Scopus)

Energy density analysis of internal methyl rotations in halogenated toluenes

Kawamura, Y. & Nakai, H., 2003 1 24, : : Chemical Physics Letters. 368, 5-6, p. 673-679 7 p.

研究成果: Article

23 引用 (Scopus)
71 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)

Size-Dependent Reaction Cross Section of Protonated Water Clusters H +(H2O)n (n = 2-11) with D2O

Yamaguchi, S., Kudoh, S., Okada, Y., Orii, T., Takeuchi, K., Ichikawa, T. & Nakai, H., 2003 12 18, : : Journal of Physical Chemistry A. 107, 50, p. 10904-10910 7 p.

研究成果: Article

16 引用 (Scopus)