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Research Output 1990 2019

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Article
1990
47 Citations (Scopus)
Chemisorption
chemisorption
configuration interaction
Molecules
symmetry
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
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
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
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
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
1996
71 Citations (Scopus)

Ab initio molecular orbital model of scanning tunneling microscopy

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

Research output: Contribution to journalArticle

Scanning tunneling microscopy
Molecular orbitals
scanning tunneling microscopy
molecular orbitals
configuration interaction
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
1997
1 Citation (Scopus)

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

Scanning tunneling microscopy
Molecular orbitals
Benzene
scanning tunneling microscopy
molecular orbitals
64 Citations (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

epoxidation
Epoxidation
inorganic peroxides
Ethylene
ethylene
5 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., Hanada, H. & Nakatsuji, H., 1997 Oct 20, In : Molecular Physics. 92, 3, p. 523-534 12 p.

Research output: Contribution to journalArticle

Excited states
Ground state
Electronic structure
electronic structure
Ligands
39 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

Ethylene Oxide
ethylene oxide
Silver
inorganic peroxides
Ethylene
30 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Alkenes
Silver
alkenes
catalytic activity
epoxidation
4 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

Photoisomerization
Isomerization
Platinum
Excited states
isomerization
1998
166 Citations (Scopus)

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

Molecular orbitals
molecular orbitals
Bond length
Wave functions
exponents
1 Citation (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

Excited states
Hydrogen
elimination
Ground state
hydrogen
9 Citations (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

Excited states
Ground state
Electronic structure
electronic structure
orbitals
43 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

Epoxidation
propylene
Propylene
epoxidation
Oxidation
1999
39 Citations (Scopus)
Boranes
electroless deposition
boranes
Electroless plating
Reducing Agents
36 Citations (Scopus)

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

Molecular orbitals
Hydrogen
Electrostatics
Carbon
excitation
2000
15 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Ammonia
ammonia
Thermodynamics
Gibbs free energy
Ions
7 Citations (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 May 1, In : Journal of Chemical Physics. 112, 17, p. 7409-7415 7 p.

Research output: Contribution to journalArticle

Ammonia
ammonia
Fusion reactions
Ions
Molecules
44 Citations (Scopus)
cresol
Toluidines
Toluene
Excited states
toluene
25 Citations (Scopus)
Ionization
electron attachment
configuration interaction
excitation
Electrons
2001
33 Citations (Scopus)
electroless deposition
Electroless plating
Reducing Agents
Molecular orbitals
molecular orbitals
49 Citations (Scopus)

Molecular orbital study on the reaction mechanisms of electroless deposition processes

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

Research output: Contribution to journalArticle

Electroless plating
Molecular orbitals
Reducing Agents
Metals
Catalyst activity
55 Citations (Scopus)

Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states: Ab initio NO+MO/CIS theory

Nakai, H., Sodeyama, K. & Hoshino, M., 2001 Sep 7, In : Chemical Physics Letters. 345, 1-2, p. 118-124 7 p.

Research output: Contribution to journalArticle

Commonwealth of Independent States
Wave functions
Excited states
Born approximation
electronics
14 Citations (Scopus)

π*-σ* hyperconjugation mechanism on the rotational barrier of the methyl group (III): Methyl-azabenzenes in the ground, excited, and anionic states

Kawamura, Y., Nagasawa, T. & Nakai, H., 2001 May 15, In : Journal of Chemical Physics. 114, 19, p. 8357-8363 7 p.

Research output: Contribution to journalArticle

Triazines
Nitrogen
Atoms
ground state
Electrons
10 Citations (Scopus)

π-σ* hyperconjugation mechanism on methyl rotation in cationic state of substituted toluenes

Kawai, M. & Nakai, H., 2001 Nov 15, In : Chemical Physics. 273, 2-3, p. 191-196 6 p.

Research output: Contribution to journalArticle

cresol
Toluene
toluene
Toluidines
cresols
2002
6 Citations (Scopus)

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 Sep 13, In : Journal of Molecular Structure: THEOCHEM. 592, p. 61-67 7 p.

Research output: Contribution to journalArticle

Molecular Dynamics Simulation
Ammonia
Molecular dynamics
ammonia
monomers
29 Citations (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 Oct 17, In : Journal of Physical Chemistry B. 106, 41, p. 10714-10721 8 p.

Research output: Contribution to journalArticle

Density functional theory
Ethylene
ethylene
infrared spectra
density functional theory
28 Citations (Scopus)

Energy density analysis (EDA) of cis, trans-enol isomerization in malonaldehyde, tropolone and 9-hydroxyphenalenone

Nakai, H. & Sodeyama, K., 2002 Oct 15, In : Chemical Physics Letters. 365, 3-4, p. 203-210 8 p.

Research output: Contribution to journalArticle

Tropolone
Chemical bonds
Isomerization
Malondialdehyde
Nuclear energy
88 Citations (Scopus)

Energy density analysis with Kohn-Sham orbitals

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

Research output: Contribution to journalArticle

Nuclear energy
Density functional theory
flux density
orbitals
Molecules
104 Citations (Scopus)
Born approximation
Born-Oppenheimer approximation
Molecular orbitals
Wave functions
molecular orbitals
2003
12 Citations (Scopus)

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

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

Research output: Contribution to journalArticle

Methoxsalen
Ficusin
Molecular dynamics
molecular dynamics
excitation
21 Citations (Scopus)
Tropolone
Proton transfer
Malondialdehyde
Protons
flux density
23 Citations (Scopus)

Energy density analysis of internal methyl rotations in halogenated toluenes

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

Research output: Contribution to journalArticle

Toluene
toluene
flux density
Fluorine
Nuclear energy
68 Citations (Scopus)
molecular theory
Electron correlations
Molecular orbitals
Wave functions
Charge coupled devices
63 Citations (Scopus)
Boranes
Electroless plating
Reducing Agents
Molecular orbitals
Oxidation
28 Citations (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 Aug 8, In : Chemical Physics Letters. 377, 1-2, p. 69-73 5 p.

Research output: Contribution to journalArticle

Dimethyl Sulfoxide
Ion beams
ion beams
protons
Protons