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2009 Fiscal Year Final Research Report

Emergence and Control of Molecular Functions using Nonadiabatic Phenomena

Research Project

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Project/Area Number 19350013
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionKyushu University

Principal Investigator

NANBU Shinkoh  Kyushu University, 理工学部, 教授 (00249955)

Co-Investigator(Kenkyū-buntansha) ISHIDA Toshimasa  京都大学, 福井謙一記念研究センター, 准教授 (50212890)
TOKUE Ikuo  新潟大学, 自然科学系, 教授 (90101063)
NAKAMURA Hiroki  , 分子科学研究所, 所長 (10010935)
Project Period (FY) 2007 – 2009
Keywords励起分子素過程 / 非断熱現象
Research Abstract

Quantum phenomena often provide us the key function in various field ; the non-adiabatic phenomena would most remarkably show the uniqueness on the molecular functions. In the present work, we have started to clarify this phenomenon in bio-system, and the new reaction mechanism has been proposed with using generic basic theory based on the Zhu-Nakamura theory. On the other hand, we have also tried to get emerging molecular functional and reaction control with the use of this quantum phenomenon. Finally, we have succeeded in experimental demonstration. At the end of this work, the international conference has been organized in Institute for Molecular Science to sum up our work. The purpose of the conference is especially for cutting-edge researchers working on molecular dynamics to come together and discuss the most recent results, approaches, and tendencies in the area of the treating and control of the quantum effects in chemical physics. To enable this to take place, 4 topics have been organized ;
1. Basic Theory and Concepts of Chemical Dynamics
2. Semiclassical Theory of Chemical Reactions and Non-adiabatic Processes
3. Quantum Effects in Condensed Phases
4. Molecular Design and Control of Molecular Functions
66 participants have joined in this conference and 30 papers were reported within 3 days.

  • Research Products

    (28 results)

All 2010 2009 2008 2007 Other

All Journal Article (21 results) (of which Peer Reviewed: 21 results) Presentation (6 results) Remarks (1 results)

  • [Journal Article] Electronic Spectra of Two Long-Lived Photoproducts. Double-Proton Transfer in 7-Hydroxyquinoline Dimer in a 2-Methyl tetrahydrofuran Glass Matrix2010

    • Author(s)
      Yuko Nagai, Kenichiro Saita, Kenji Sakota, Shinkoh Nanbu, Masahiko Sekine, Munetaka Nakata, Hiroshi Sekiya
    • Journal Title

      J. Phys. Chem. A 114

      Pages: 5041-5048

    • Peer Reviewed
  • [Journal Article] Structural and Relaxation Effects in Proton Wire Energetics: Model Studies of the Green Fluorescent Protein Photocycle2010

    • Author(s)
      Q. Sun, S. Wang, H. Zhang, Z. Li, C. Pifisterer, S. Fischer, S. Nanbu, S.C. Smith
    • Journal Title

      Aust. J. Chem. 63

      Pages: 363-370

    • Peer Reviewed
  • [Journal Article] First-Principles Study of Atomic Hydrogen Interaction with Fluorinated Corannulene Radical2010

    • Author(s)
      Hong Zhang, S.C. Smith, S. Nanbu, H. Nakamura
    • Journal Title

      Aust. J. Chem. 63

      Pages: 371-378

    • Peer Reviewed
  • [Journal Article] Theoretical studies of absorption cross sections for the C1B2-X1A1 system of sulfur dioxide and isotope effects2010

    • Author(s)
      Ikuo Tokue, Shinkoh Nanbu
    • Journal Title

      J. Chem. Phys. 132

      Pages: 024301/10

    • Peer Reviewed
  • [Journal Article] Mass-independent oxygen isotope fractionation in earth wind: first principles calculation2009

    • Author(s)
      A. Yamada, S. Nanbu, Y. Kasai, M. Ozima
    • Journal Title

      Meteoritics and Planetary Science 44

      Pages: A223-A223

    • Peer Reviewed
  • [Journal Article] Revisiting the cal oxygen isotope anomaly2009

    • Author(s)
      M. Ozima, A. Yamada, O. Abe, S. Nanbu, Y. Kasai
    • Journal Title

      Meteoritics and Planetary Science 44

      Pages: A164-A164

    • Peer Reviewed
  • [Journal Article] Initial rotational quantum state excitation and isotopic effects for O(1D) + HCl→OH +Cl (OCl + H)2009

    • Author(s)
      H. Yang, K.-l. Han, S. Nanbu, G.G. Balint-Kurti, H. Zhang, S.C. Smith., M. Hankel
    • Journal Title

      J. Theo. Comp. Chem. 8

      Pages: 1003-1024

    • Peer Reviewed
  • [Journal Article] Quantum Mechanical Study of Atomic Hydrogen Interaction with Fluorinated Boron-Substituted Coronene Radical2009

    • Author(s)
      H. Zhang, S.C. Smith, S. Nanbu, H. Nakamura
    • Journal Title

      J. Phys. Condensed Matter 21

      Pages: 144209/8

    • Peer Reviewed
  • [Journal Article] Theoretical Study of Photo-physical Properties of Bisindolylmaleimide Derivatives2009

    • Author(s)
      Kenichiro Saita, Manabu Nakazono, Kiyoshi Zaitsu, Shinkoh Nanbu, Hiroshi Sekiya
    • Journal Title

      J. Phys. Chem. A 113

      Pages: 8213-8220

    • Peer Reviewed
  • [Journal Article] Carbonyl sulfide isotopologues: Ultraviolet absorption cross sections and stratospheric photolysis2009

    • Author(s)
      Sebastian O. Danielache, Shinkoh Nanbu, Carsten Eskebjerg, Matthew S. Johnson, Naohiro Yoshida
    • Journal Title

      J. Chem. Phys. 131

      Pages: 024307/10

    • Peer Reviewed
  • [Journal Article] Non-adiabatic ab initio dynamics of two models of Schiff base retinal2009

    • Author(s)
      T. Ishida, S. Nanbu, H. Nakamura
    • Journal Title

      J. Phys. Chem. A 113

      Pages: 4356-4366

    • Peer Reviewed
  • [Journal Article] The cation-πinteractions between poly (3, 4, 5-trihydroxy-benzoate ester) dendrimer and quaternary ammonium ions, and their effect on chemiluminescence2008

    • Author(s)
      Hiroki Agawa, Manabu Nakazono, Shinkoh Nanbu, Kiyoshi Zaitsu
    • Journal Title

      rganic Letters 10

      Pages: 5171-5174

    • Peer Reviewed
  • [Journal Article] Quantum Mechanical Cakcukation of Energy Dependence of OCl/OH Product Branching Ratio and Product Quantum State Distributions for the O(1D) + HCl Reaction on All Three Contributing Electronic State Potential Energy Surfaces2008

    • Author(s)
      H. Yang, K.-L. Han, S. Nanbu, H. Nakamura, G.G. Balint-Kurti, H. Zhang, S.C. Smith, M. Hankel
    • Journal Title

      J. Phys. Chem. A 112

      Pages: 7947-7960

    • Peer Reviewed
  • [Journal Article] Quantum Calculation of Ro-vibrational States: Methodology and DOCl Application Results2008

    • Author(s)
      H. Zhang, M. Hankel, S.C. Smith, S. Nanbu, H. Nakamura
    • Journal Title

      J. Phys. Chem. A 112

      Pages: 4141-4147

    • Peer Reviewed
  • [Journal Article] 32S/33S/34S/36S Kinetic Isotopic Fractionation Effects in the reactions of OCS with OH Radical: A Theoretical Study2008

    • Author(s)
      Sebastian O. Danielache, Matthew S. Johnson, Shinkoh Nanbu, Mette M.-L. Grage, Chris McLinsen, Naohiro Yoshida
    • Journal Title

      Chem. Phys. Lett. 450

      Pages: 214-220

    • Peer Reviewed
  • [Journal Article] Quantum dynamical study of O(1D) + HCl reaction employing three electronic state potential energy surfaces2008

    • Author(s)
      H. Yang, K.-L. Han, S. Nanbu, H. Nakamura, G.G. Balint-Kurti, H. Zhang, S.C. Smith, M. Hankel
    • Journal Title

      J. Chem. Phys. 128

      Pages: 014308/5

    • Peer Reviewed
  • [Journal Article] Remarkable suppression of the excited-state double-proton transfer in the 7-azaindole dimer due to substitution of the dimethylamino group studied by electronic spectroscopy in the gas phase2007

    • Author(s)
      X. Zhang, Y. Komoto, K. Sakota, M. Nakagami, T. Shinmyozu, S. Nanbu, H. Nakano, H. Sekiya
    • Journal Title

      Chem. Phys. Lett. 443

      Pages: 194-198

    • Peer Reviewed
  • [Journal Article] Bisindolylmaleimides with Large Stokes Shift and Long-Lasting Chemiluminescence Properties2007

    • Author(s)
      Manabu Nakazono, Shinkoh Nanbu, Akihiro Uesaki, Ryoichi Kuwano, Manabu Kashiwabara, Kiyoshi Zaitsu
    • Journal Title

      Organic Letters 9

      Pages: 3583-3586

    • Peer Reviewed
  • [Journal Article] Isotopomer fractionation in the UV photolysis of N2O: 3. 3D ab initio surfaces and anharmonic effects

    • Author(s)
      Wei-Chen Chen, Shinkoh Nanbu, Rudolph Arthur Marcus
    • Journal Title

      J. Phys. Chem. A (in press)

    • Peer Reviewed
  • [Journal Article] Fluorescence and chemiluminescence properties of indolylmaleimides: experimental and theoretical studies

    • Author(s)
      Manabu Nakazono, Ai Jinguji, Shinkoh Nanbu, Ryoichi Kuwano, Zilong Zheng, Kenichiro Saita, Yuji Oshikawa, Yuta Mikuni, Tatsuhiro Murakami, Yi Zhao, Shigeki Sasaki, Kiyoshi Zaitsu
    • Journal Title

      Phys. Chem. Chem. Phys. (in press)

    • Peer Reviewed
  • [Journal Article] Control of Chemical Dynamics by Lasers: Theoretical Considerations

    • Author(s)
      Alexey D. Kondorskiy, Shinkoh Nanbu, Yoshiaki Teranishi, Hiroki Nakamura
    • Journal Title

      J. Phys. Chem. A (in press)

    • Peer Reviewed
  • [Presentation] Hydrogen encapsulation using non-adiabatic tunneling2010

    • Author(s)
      Shinkoh NANBU
    • Organizer
      69th Okazaki Conference on "New frontier in quantum chemical dynamics, "
    • Place of Presentation
      Okazaki
    • Year and Date
      20100221-20100223
  • [Presentation] Dissociation dynamics after the SO2 (C^1B_2←X1A1) excitation studied by wave packet propagation2010

    • Author(s)
      Ikuo Tokue, Shinkoh NANBU
    • Organizer
      69th Okazaki Conference on "New frontier in quantum chemical dynamics, "
    • Place of Presentation
      Okazaki
    • Year and Date
      20100221-20100223
  • [Presentation] (Kyushu Univ., Univ. of Copenhagen, Tokyo Inst. of Tech. ) "Ultraviolet Absorption Cross Sections of Isotopically Substituted Carbonyl Sulfide Species, "2008

    • Author(s)
      Shinkoh Nanbu, Sebastian O. Danielache, Matthew S. Johnson, Nahiro Yoshida
    • Organizer
      The 4th International Symposium on Isotopomers (ISI2008)
    • Place of Presentation
      日本科学未来館(お台場)東京.
    • Year and Date
      20081004-20081008
  • [Presentation] (Univ. of Copenhagen, Tokyo Inst. of Tech., Kyushu Univ., Meteorological Service of Canada) "32S/33S/34S and 36S Kinetic Fractionation Effects in the Reaction of OCS with OH Radical, "2008

    • Author(s)
      Sebastian O. Danielache, Matthew S. Johnson, Shinkoh Nanbu, Mette M.L. Grage, Chris McLinden, Naohiro Yoshida
    • Organizer
      The 4th International Symposium on Isotopomers (ISI2008)
    • Place of Presentation
      日本科学未来館(お台場)東京.
    • Year and Date
      20081004-20081008
  • [Presentation] A new mechanism of hydrogen encapsulation by fullerenes and carbon nanotubes2008

    • Author(s)
      Shinkoh Nanbu, Toshimasa Ishida, Hiroki Nakamura
    • Organizer
      Gordon Research Conference (Molecular & Ionic Clusters)
    • Place of Presentation
      Centre Paul Langevin, CAES du CNRS 73500 Aussois FRANCE
    • Year and Date
      2008-09-07
  • [Presentation] (IMS, Kyoto Univ., Kyushu Univ., IMS) "Dynamics and control of isomerization of cyclohexadiene to hexatriene, "2007

    • Author(s)
      Hiroyuki Tamura, Toshimasa Ishida, Shinkoh Nanbu, Hiroki Nakamura
    • Organizer
      The 3rd Asian Pacific Conference on Theoretical and Computational Chemistry
    • Place of Presentation
      北京(中国)
    • Year and Date
      20070922-20070926
  • [Remarks]

    • URL

      http://librsh01.lib.sophia.ac.jp/Profiles/69/0006813/profile.html

URL: 

Published: 2011-06-18   Modified: 2016-04-21  

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