中井 浩巳

研究成果

年別の研究成果 1990 2005 2007 2009 2010 2011 2012 2013 2015 2016 2017 2018 2019 2020 2021 2023

• 309 Article
• 7 Review article
• 6 Chapter
• 3 Conference contribution
• 6 その他
  • 3 Conference article
  • 2 Comment/debate
  • 1 Editorial

年別の研究成果

年別の研究成果

検索結果

• 1990

  Theoretical study on molecular and dissociative chemisorptions of an O₂ molecule on an Ag surface: dipped adcluster model combined with symmetry-adapted cluster-configuration interaction method

  Nakatsuji, H. & Nakai, H., 1990 11月 9, In: Chemical Physics Letters. 174, 3-4, p. 283-286 4 p.

  研究成果: Article › 査読

  • Dissociative Chemisorption 100%
  • chemisorption 76%
  • configuration interaction 71%
  • Chemisorption 62%
  • Dissociative Adsorption 57%
  8 被引用数 (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, In: The Journal of Chemical Physics. 95, 1, p. 640-647 8 p.

  研究成果: Article › 査読

  Open Access

  • chemisorption 100%
  • metal surfaces 89%
  • Chemisorption 82%
  • Electron Spin 75%
  • electrostatics 69%
  2 被引用数 (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.

  研究成果: Article › 査読

  • Electron Correlation 100%
  • Excited State 66%
  • Ground State 66%
  • ground state 55%
  • Orbital 46%
  32 被引用数 (Scopus)
• 1992

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

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

  研究成果: Article › 査読

  • Potential Energy 100%
  • anions 92%
  • potential energy 83%
  • configuration interaction 60%
  • Anion 57%
  36 被引用数 (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 6月 29, In: Journal of Molecular Catalysis. 82, 2-3, p. 211-228 18 p.

  研究成果: Article › 査読

  • Electron emission 100%
  • Chemisorption 90%
  • Alkali metals 85%
  • Chemiluminescence 83%
  • Photochemical reactions 26%
  3 被引用数 (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.

  研究成果: Article › 査読

  • Dissociative Chemisorption 100%
  • Dissociative Adsorption 86%
  • chemisorption 76%
  • adsorption 53%
  • Adsorption Energy 48%
  16 被引用数 (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月 30, In: Journal of Molecular Structure: THEOCHEM. 281, 2-3, p. 207-212 6 p.

  研究成果: Article › 査読

  • Methane 100%
  • Chemical Activation 81%
  • Anions 78%
  • Cations 73%
  • methane 66%
  9 被引用数 (Scopus)
• 1994

  Mechanism of photochemical reaction of permanganate ion

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

  研究成果: Article › 査読

  • Permanganate 100%
  • Photochemical Reaction 83%
  • Excited State 72%
  • Ground State 57%
  • Electron Correlation 43%

• Mechanism of photochemical reaction of permanganate ion

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

  研究成果: Article › 査読

  • permanganic acid 100%
  • permanganates 91%
  • photochemical reactions 65%
  • Permanganate 62%
  • Photochemical Reaction 52%
  1 被引用数 (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.

  研究成果: Article › 査読

  • chromates 100%
  • anions 66%
  • Excited State 56%
  • Electron Correlation 56%
  • Ground State 56%
  8 被引用数 (Scopus)
• 1995

  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.

  研究成果: Article › 査読

  • Raman Intensity 100%
  • Raman spectra 61%
  • Hartree-Fock Method 55%
  • electronics 41%
  • Polarizability 41%
  36 被引用数 (Scopus)

• Theoretical study on the electronic spectrum of TcO₄^-

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

  研究成果: Article › 査読

  • permanganic acid 100%
  • electronic spectra 65%
  • Theoretical Models 46%
  • symmetry 33%
  • Energy 26%
  5 被引用数 (Scopus)

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

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

  研究成果: Article › 査読

  • Excited states 100%
  • permanganates 96%
  • Ground state 72%
  • Permanganate 66%
  • Ions 55%
  18 被引用数 (Scopus)
• 1996

  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.

  研究成果: Article › 査読

  • Scanning Tunneling Microscopy 100%
  • molecular orbitals 96%
  • scanning tunneling microscopy 94%
  • Molecular Orbital 89%
  • Orbital 80%
  72 被引用数 (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月, In: Catalysis Letters. 42, 3-4, p. 173-176 4 p.

  研究成果: Article › 査読

  • Zeolites 100%
  • Adsorption 80%
  • Copper 67%
  • Zeolite 63%
  • Atoms 17%
  10 被引用数 (Scopus)

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

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

  研究成果: Article › 査読

  • Excited states 100%
  • Metal complexes 97%
  • Excited State 47%
  • orbitals 42%
  • symmetry 34%
  8 被引用数 (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.

  研究成果: Article › 査読

  • desorption 100%
  • Desorption 87%
  • Repulsive Potential 53%
  • Surface 36%
  • excitation 31%
  16 被引用数 (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月 10, In: Chemical Physics Letters. 264, 3-4, p. 371-375 5 p.

  研究成果: Article › 査読

  • Scanning Tunneling Microscopy 100%
  • molecular orbitals 96%
  • benzene 96%
  • scanning tunneling microscopy 94%
  • Molecular Orbital 89%
  1 被引用数 (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月 8, In: Surface Science. 387, 1-3, p. 328-341 14 p.

  研究成果: Article › 査読

  • epoxidation 100%
  • Epoxidation 99%
  • inorganic peroxides 68%
  • Ethylene 60%
  • ethylene 55%
  67 被引用数 (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 10月 1, In: Molecular Physics. 92, 3, p. 523-534 12 p.

  研究成果: Article › 査読

  • hexacarbonylmolybdenum 100%
  • Orbital 33%
  • Excited State 32%
  • Ground State 32%
  • electronic structure 30%

• 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月 20, In: Surface Science. 384, 1-3, p. 315-333 19 p.

  研究成果: Article › 査読

  • ethylene oxide 100%
  • inorganic peroxides 85%
  • Ethylene 82%
  • ethylene 77%
  • Oxidation 69%
  15 被引用数 (Scopus)

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

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

  研究成果: Article › 査読

  • catalytic activity 100%
  • alkenes 99%
  • epoxidation 96%
  • silver 63%
  • oxidation 56%
  31 被引用数 (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 2月 6, In: Journal of Physical Chemistry A. 101, 6, p. 973-980 8 p.

  研究成果: Article › 査読

  • Acetylide 100%
  • isomerization 93%
  • platinum 77%
  • Isomerization 63%
  • Platinum 58%
  2 被引用数 (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.

  研究成果: Article › 査読

  • molecular orbitals 78%
  • Ab Initio Calculation 68%
  • Bond Length 34%
  • exponents 30%
  • harmonics 27%
  198 被引用数 (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 6月, In: Theoretical Chemistry Accounts. 99, 4, p. 210-214 5 p.

  研究成果: Article › 査読

  • Reductive Elimination Reaction 100%
  • elimination 89%
  • Excited State 72%
  • hydrogen 56%
  • Ground State 54%

• 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月 12, In: Journal of Physical Chemistry A. 102, 11, p. 2033-2043 11 p.

  研究成果: Article › 査読

  • Excited State 100%
  • Ground State 99%
  • electronic structure 93%
  • Electronic State 92%
  • orbitals 88%
  12 被引用数 (Scopus)

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

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

  研究成果: Article › 査読

  • Epoxidation 100%
  • epoxidation 75%
  • propylene 68%
  • Propylene 67%
  • Oxidation 51%
  17 被引用数 (Scopus)

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

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

  研究成果: Article › 査読

  • Polarization 100%
  • Electronic State 98%
  • Electron Density 81%
  • Orbital 73%
  • Ligand 58%
  1 被引用数 (Scopus)
• 1999

  Ab initio molecular orbital study on the oxidation mechanism for dimethylamine borane as a reductant for an electroless deposition process

  Homma, T., Nakai, H., Onishi, M. & Osaka, T., 1999 3月 11, In: Journal of Physical Chemistry B. 103, 10, p. 1774-1778 5 p.

  研究成果: Article › 査読

  • Molecular orbitals 100%
  • boranes 89%
  • electroless deposition 83%
  • Electroless plating 79%
  • Dimethylamine 70%
  39 被引用数 (Scopus)

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

  Nakai, H. & Kawai, M., 1999 7月 2, In: Chemical Physics Letters. 307, 3-4, p. 272-276 5 p.

  研究成果: Article › 査読

  • Rotational Barrier 100%
  • Methyl Group 66%
  • excitation 38%
  • Hyperconjugation 33%
  • Internal Rotation 31%
  38 被引用数 (Scopus)
• 2000

  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月 1, In: Journal of Chemical Physics. 112, 17, p. 7409-7415 7 p.

  研究成果: Article › 査読

  • Cluster Ion 100%
  • ammonia 83%
  • Collision 82%
  • Ammonia 62%
  • collisions 53%
  7 被引用数 (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 12月 15, In: Chemical Physics. 262, 2-3, p. 201-210 10 p.

  研究成果: Article › 査読

  • Cluster Ion 100%
  • ammonia 83%
  • Ammonia 62%
  • thermodynamics 55%
  • Molecular Cluster 53%
  9 被引用数 (Scopus)

• π*-σ* hyperconjugation mechanism on the rotational barrier of the methyl group (I): Substituted toluenes in the ground, excited, and anionic states

  Nakai, H. & Kawai, M., 2000 8月 8, In: Journal of Chemical Physics. 113, 6, p. 2168-2174 7 p.

  研究成果: Article › 査読

  • Hyperconjugation 100%
  • Rotational Barrier 98%
  • toluene 83%
  • Methyl Group 65%
  • Excited State 61%
  47 被引用数 (Scopus)

• Π*–σ* Hyperconjugation mechanism on the rotational barrier of the methyl group (II): 1- and 2-methylnaphthalenes in the S₀, S₁, C₀, and A₁ states

  Nakai, H. & Kawamura, Y., 2000 2月 25, In: Chemical Physics Letters. 318, 4-5, p. 298-304 7 p.

  研究成果: Article › 査読

  • 1-Methylnaphthalene 94%
  • Hyperconjugation 84%
  • Rotational Barrier 83%
  • Methyl Group 55%
  • Electron Attachment 45%
  22 被引用数 (Scopus)
• 2001

  Ab initio molecular orbital study of the oxidation mechanism of hypophosphite ion as a reductant for an electroless deposition process

  Nakai, H., Homma, T., Komatsu, I. & Osaka, T., 2001 3月 8, In: Journal of Physical Chemistry B. 105, 9, p. 1701-1704 4 p.

  研究成果: Article › 査読

  • Molecular orbitals 100%
  • electroless deposition 83%
  • Electroless plating 79%
  • Hypophosphite 77%
  • Deposition Process 63%
  25 被引用数 (Scopus)

• Molecular orbital study on the reaction mechanisms of electroless deposition processes

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

  研究成果: Article › 査読

  • Molecular orbitals 100%
  • Electroless plating 79%
  • Deposition Process 63%
  • Molecular Orbital 53%
  • Metals 31%
  53 被引用数 (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 9月 7, In: Chemical Physics Letters. 345, 1-2, p. 118-124 7 p.

  研究成果: Article › 査読

  • Excited Vibrational State 100%
  • Commonwealth of Independent States 95%
  • Excited Electronic State 81%
  • Wave Function 79%
  • wave functions 35%
  21 被引用数 (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 5月 15, In: Journal of Chemical Physics. 114, 19, p. 8357-8363 7 p.

  研究成果: Article › 査読

  • Hyperconjugation 100%
  • Rotational Barrier 98%
  • Methyl Group 65%
  • Excited State 61%
  • Ground State 60%
  14 被引用数 (Scopus)

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

  Kawai, M. & Nakai, H., 2001 11月 15, In: Chemical Physics. 273, 2-3, p. 191-196 6 p.

  研究成果: Article › 査読

  • Hyperconjugation 100%
  • Rotational Barrier 98%
  • toluene 83%
  • cresols 58%
  • Toluene 57%
  10 被引用数 (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月 13, In: Journal of Molecular Structure: THEOCHEM. 592, 1-3, p. 61-67 7 p.

  研究成果: Article › 査読

  • Cluster Ion 100%
  • Ammonia 94%
  • Molecular Dynamics Simulation 92%
  • ammonia 83%
  • Collision 82%
  8 被引用数 (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月 17, In: Journal of Physical Chemistry B. 106, 41, p. 10714-10721 8 p.

  研究成果: Article › 査読

  • Density functional theory 100%
  • Ethylene 69%
  • ethylene 65%
  • infrared spectra 63%
  • Infrared radiation 57%
  21 被引用数 (Scopus)

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

  Nakai, H. & Sodeyama, K., 2002 10月 15, In: Chemical Physics Letters. 365, 3-4, p. 203-210 8 p.

  研究成果: Article › 査読

  • Malonaldehyde 100%
  • Tropolone 96%
  • isomerization 79%
  • flux density 54%
  • Isomerization 53%
  28 被引用数 (Scopus)

• Energy density analysis with Kohn-Sham orbitals

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

  研究成果: Article › 査読

  • Orbital 100%
  • flux density 96%
  • orbitals 85%
  • partitions 76%
  • Energy 57%
  113 被引用数 (Scopus)

• Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation: Ab initio NO+MO/HF theory

  Nakai, H., 2002 2月 20, In: International Journal of Quantum Chemistry. 86, 6, p. 511-517 7 p.

  研究成果: Article › 査読

  • Born-Oppenheimer approximation 100%
  • Wave Function 86%
  • molecular orbitals 73%
  • Molecular Orbital 67%
  • Orbital 61%
  94 被引用数 (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月 22, In: Journal of Chemical Physics. 119, 8, p. 4223-4228 6 p.

  研究成果: Article › 査読

  • Psoralen 100%
  • Molecular Dynamics 52%
  • molecular dynamics 50%
  • Simulation 44%
  • reactivity 35%
  12 被引用数 (Scopus)

• Energy density analysis (EDA) of proton transfer reactions in malonaldehyde, tropolone, and 9-hydroxyphenalenone

  Nakai, H. & Sodeyama, K., 2003 10月 3, In: Journal of Molecular Structure: THEOCHEM. 637, 1-3, p. 27-35 9 p.

  研究成果: Article › 査読

  • Tropolone 100%
  • Malonaldehyde 83%
  • Protons 58%
  • Malondialdehyde 55%
  • Transfer Reaction 53%
  23 被引用数 (Scopus)

• Energy density analysis of internal methyl rotations in halogenated toluenes

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

  研究成果: Article › 査読

  • toluene 100%
  • flux density 73%
  • Toluene 68%
  • Energy 43%
  • nuclear energy 19%
  4 被引用数 (Scopus)

• Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods

  Nakai, H. & Sodeyama, K., 2003 1月 15, In: Journal of Chemical Physics. 118, 3, p. 1119-1127 9 p.

  研究成果: Article › 査読

  • Many-Body Perturbation Theory 100%
  • molecular theory 85%
  • Wave Function 73%
  • Molecular Orbital 57%
  • wave functions 49%
  89 被引用数 (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月 8, In: Chemical Physics Letters. 377, 1-2, p. 69-73 5 p.

  研究成果: Article › 査読

  • Proton Affinity 100%
  • Ion Beam 93%
  • Collision 84%
  • Proton Transfer 76%
  • ion beams 66%
  35 被引用数 (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月 18, In: Journal of Physical Chemistry A. 107, 50, p. 10904-10910 7 p.

  研究成果: Article › 査読

  • Collision 100%
  • Molecular Cluster 65%
  • collisions 65%
  • cross sections 58%
  • water 57%
  16 被引用数 (Scopus)