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Research Output 1990 2019

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Article
1996
29 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

Zeolites
Carbon Monoxide
Copper
Adsorption
copper
6 Citations (Scopus)

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

Nakai, H., Morita, H. & Nakatsuji, H., 1996, In : Journal of Physical Chemistry. 100, 39, p. 15753-15759 7 p.

Research output: Contribution to journalArticle

Coordination Complexes
Crystal symmetry
Metal complexes
Excited states
orbitals
3 Citations (Scopus)

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

Morita, H., Nakai, H., Tomasello, P. & Nakatsuji, H., 1996, In : Bulletin of the Chemical Society of Japan. 69, 7, p. 1893-1899 7 p.

Research output: Contribution to journalArticle

Electronic structure
Polarization
Ligands
Carrier concentration
Electron correlations
31 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, In : Journal of Chemical Physics. 104, 2, p. 714-726 13 p.

Research output: Contribution to journalArticle

Carbon Monoxide
Desorption
desorption
excitation
thresholds
1995
35 Citations (Scopus)

Electronic mechanism of the surface enhanced Raman scattering

Nakai, H. & Nakatsuji, H., 1995, In : The Journal of chemical physics. 103, 6, p. 2286-2294 9 p.

Research output: Contribution to journalArticle

Raman scattering
Raman spectra
electronics
Molecules
Carbon Monoxide
7 Citations (Scopus)

Theoretical study on the electronic spectrum of TcO4 -

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

Research output: Contribution to journalArticle

electronic spectra
Theoretical Models
symmetry
energy
shift
15 Citations (Scopus)

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

Nakai, H., Ohmori, Y. & Nakatsuji, H., 1995, In : Journal of Physical Chemistry. 99, 21, p. 8550-8555 6 p.

Research output: Contribution to journalArticle

Excited states
Ground state
Ions
Decomposition
decomposition
1994
5 Citations (Scopus)

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

Photochemical reactions
Excited states
photochemical reactions
Ions
Ground state

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

Photochemical reactions
Excited states
Ions
Ground state
Electron correlations
24 Citations (Scopus)

Theoretical study on the ground and excited states of the chromate anion CrO4 2-

Jitsuhiro, S., Nakai, H., Hada, M. & Nakatsuji, H., 1994, In : The Journal of chemical physics. 101, 2, p. 1029-1036 8 p.

Research output: Contribution to journalArticle

Chromates
chromates
Electron transitions
Excited states
Ground state
1993
14 Citations (Scopus)

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

Chemiluminescence
Electron emission
Alkali metals
Chemisorption
Photochemical reactions
74 Citations (Scopus)

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

Nakatsuji, H. & Nakai, H., 1993, In : The Journal of chemical physics. 98, 3, p. 2423-2436 14 p.

Research output: Contribution to journalArticle

Chemisorption
chemisorption
Adsorption
adsorption
Peroxides
12 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

Methane
Excited states
Ground state
Anions
Cations
1992
35 Citations (Scopus)

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

Potential energy
Anions
potential energy
Oxygen
anions
1991
37 Citations (Scopus)
Chemisorption
chemisorption
metal surfaces
Electrostatics
Metals
54 Citations (Scopus)

Theoretical study on the ground and excited states of MnO4 -

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

Research output: Contribution to journalArticle

Electron correlations
Excited states
Ground state
ground state
Oxygen
1990
47 Citations (Scopus)
Chemisorption
chemisorption
configuration interaction
Molecules
symmetry