• 5618 Citations
  • 37 h-Index
1990 …2020

Research output per year

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Article
1999

Nature of the change in the rotational barrier of the methyl group due to S0→S1 excitation

Nakai, H. & Kawai, M., 1999 Jul 2, In : Chemical Physics Letters. 307, 3-4, p. 272-276 5 p.

Research output: Contribution to journalArticle

37 Citations (Scopus)
1998

An extension of ab initio molecular orbital theory to nuclear motion

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

Research output: Contribution to journalArticle

174 Citations (Scopus)

A theoretical study of the photochemical reductive elimination and thermal oxidative addition of molecular hydrogen from and to the Ir-complex

Hayashi, Y., Nakai, H., Tokita, Y. & Nakatsuji, H., 1998 Jun, In : Theoretical Chemistry Accounts. 99, 4, p. 210-214 5 p.

Research output: Contribution to journalArticle

1 Citation (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 Mar 12, In : Journal of Physical Chemistry A. 102, 11, p. 2033-2043 11 p.

Research output: Contribution to journalArticle

11 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

43 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

3 Citations (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 Jan 10, In : Chemical Physics Letters. 264, 3-4, p. 371-375 5 p.

Research output: Contribution to journalArticle

1 Citation (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 Oct 8, In : Surface Science. 387, 1-3, p. 328-341 14 p.

Research output: Contribution to journalArticle

65 Citations (Scopus)

Electronic structures of the ground and excited states of Mo(CO)6: SAC-CI calculation and frozen orbital analysis

Morita, H., Nakai, H. & Nakatsuji, H., 1997 Oct 1, In : Molecular Physics. 92, 3, p. 523-534 12 p.

Research output: Contribution to journalArticle

5 Citations (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 Jul 20, In : Surface Science. 384, 1-3, p. 315-333 19 p.

Research output: Contribution to journalArticle

39 Citations (Scopus)

Theoretical studies on the catalytic activity of Ag surface for the oxidation of olefins

Nakatsuji, H., Hu, Z. M. & Nakai, H., 1997 Jan 1, In : International Journal of Quantum Chemistry. 65, 5, p. 839-855 17 p.

Research output: Contribution to journalArticle

31 Citations (Scopus)

Theoretical study on the thermal and photochemical isomerization reactions of dicyanoacetylene complex of platinum Pt(PH3)2(C4N2)

Nakai, H., Fukada, S. & Nakatsuji, H., 1997 Feb 6, In : Journal of Physical Chemistry A. 101, 6, p. 973-980 8 p.

Research output: Contribution to journalArticle

4 Citations (Scopus)
1996

Ab initio molecular orbital model of scanning tunneling microscopy

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

Research output: Contribution to journalArticle

71 Citations (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 Dec, In : Catalysis Letters. 42, 3-4, p. 173-176 4 p.

Research output: Contribution to journalArticle

29 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

8 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

32 Citations (Scopus)
1995

Electronic mechanism of the surface enhanced Raman scattering

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

Research output: Contribution to journalArticle

35 Citations (Scopus)

Theoretical study on the electronic spectrum of TcO4-

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

Research output: Contribution to journalArticle

7 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

16 Citations (Scopus)
1994

Mechanism of photochemical reaction of permanganate ion

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

Research output: Contribution to journalArticle

6 Citations (Scopus)

Mechanism of photochemical reaction of permanganate ion

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

Research output: Contribution to journalArticle

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

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

Research output: Contribution to journalArticle

24 Citations (Scopus)
1993

Dipped adcluster model and SAC-CI method applied to harpooning, chemiluminescence and electron emission in halogen chemisorption on alkali metal surface

Nakatsuji, H., Kuwano, R., Morita, H. & Nakai, H., 1993 Jun 29, In : Journal of Molecular Catalysis. 82, 2-3, p. 211-228 18 p.

Research output: Contribution to journalArticle

14 Citations (Scopus)

Dipped adcluster model study for molecular and dissociative chemisorptions of O2 on Ag surface

Nakatsuji, H. & Nakai, H., 1993 Jan 1, In : The Journal of Chemical Physics. 98, 3, p. 2423-2436 14 p.

Research output: Contribution to journalArticle

74 Citations (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 Apr 30, In : Journal of Molecular Structure: THEOCHEM. 281, 2-3, p. 207-212 6 p.

Research output: Contribution to journalArticle

12 Citations (Scopus)
1992

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

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

Research output: Contribution to journalArticle

35 Citations (Scopus)
1991

Dipped adcluster model for chemisorptions and catalytic reactions on a metal surface: Image force correction and applications to Pd-O2 adclusters

Nakatsuji, H., Nakai, H. & Fukunishi, Y., 1991 Jan 1, In : The Journal of Chemical Physics. 95, 1, p. 640-647 8 p.

Research output: Contribution to journalArticle

37 Citations (Scopus)

Theoretical study on the ground and excited states of MnO4 -

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

Research output: Contribution to journalArticle

54 Citations (Scopus)
1990
47 Citations (Scopus)