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Structures and Functionalization of Composite Electronic Systems based on Nanomolecules

Research Project

Project/Area Number 18066017
Research Category

Grant-in-Aid for Scientific Research on Priority Areas

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionInstitute for Molecular Science

Principal Investigator

NAGASE Shigeru  Institute for Molecular Science, 理論・計算分子科学研究領域, 教授 (30134901)

Co-Investigator(Kenkyū-buntansha) OHTSUKA Yuhki  分子科学研究所, 理論・計算分子科学研究領域, 助教 (70397587)
ISHIMURA Kazuya  分子科学研究所, 理論・計算分子科学研究領域, 技術職員 (80390681)
Project Period (FY) 2006 – 2009
Project Status Completed (Fiscal Year 2009)
Budget Amount *help
¥30,300,000 (Direct Cost: ¥30,300,000)
Fiscal Year 2009: ¥5,500,000 (Direct Cost: ¥5,500,000)
Fiscal Year 2008: ¥9,200,000 (Direct Cost: ¥9,200,000)
Fiscal Year 2007: ¥9,200,000 (Direct Cost: ¥9,200,000)
Fiscal Year 2006: ¥6,400,000 (Direct Cost: ¥6,400,000)
Keywords量子化学計算 / 高速化と高精度化 / ナノ複合電子系 / 構造 / 反応 / 機能 / ナノサイズ分子 / 複合的電子系 / 機能化 / 高速化 / 高精度化 / 高速並列化 / 高周期元素 / ナノ空間
Research Abstract

Reliable quantum chemistry calculations were highly speeded by developing new efficient algorithms and programs as well as new computational approaches, which are applicable to nano-scaled molecules. Structure, reactions, and functions provided by composite electronic systems were disclosed by a close interplay between theoretical calculations and experiment.

Report

(6 results)
  • 2009 Annual Research Report   Final Research Report ( PDF )
  • 2008 Annual Research Report   Self-evaluation Report ( PDF )
  • 2007 Annual Research Report
  • 2006 Annual Research Report

Research Products

(33 results)

All 2010 2009 2008 2007 2006 Other

All Journal Article (21 results) (of which Peer Reviewed: 15 results) Presentation (7 results) Book (5 results)

  • [Journal Article] Endohedral Metal Atoms in Pristine and Functionalized Fullerene Cages2010

    • Author(s)
      Yamada, T.; Akasaka, T.; Nagase, S
    • Journal Title

      Acc. Chem. Res 43

      Pages: 92-102

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Dianionic Species with a Bond Consisting of Two Pentacoordinated Silicon Atoms2010

    • Author(s)
      Kano, N.; Miyake, H.; Sasaki, K.; Kawashima, K.; Mizorigi, N.; Nagase, S
    • Journal Title

      Nature Chem. 2

      Pages: 112-116

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Dilithioplumbole: A Lead-Bearing Aromatic Cyclopentadinyl Analog2010

    • Author(s)
      Saito, M.; Sakaguchi, M.; Tajima, T.; Ishimura, K.; Nagase. S.; Hada, M.
    • Journal Title

      Science 328

      Pages: 339-342

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] Projector Monte Carlo Method Based on Slater Determinants. Test Application to Singlet Excited States of H_2O and LiF2010

    • Author(s)
      Y.Ohtsuka
    • Journal Title

      Chem.Phys.Lett. 485

      Pages: 367-370

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Endohedral Metal Atoms in Pristine and Functionalized Fullerene Cages2010

    • Author(s)
      M.Yamada
    • Journal Title

      Acc.Chem.Res. 43

      Pages: 92-102

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dianionic Species with a Bond Consisting of Two Pentacoordinated Silicon Atoms2010

    • Author(s)
      N.Kano
    • Journal Title

      Nature Chem. 2

      Pages: 112-116

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Efficient Parallel Algorithm of Second-Order Moller Plesset Perturbation Theory with Resolution-Identity Approximation (RI-MP2)2009

    • Author(s)
      M. Katouda and S. Nagase
    • Journal Title

      Int. J. Quant. Chem 109

      Pages: 2121-2130

    • Related Report
      2008 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Projector Monte Carlo Method Based on Configuration State Functions. Test Applications to the H_4 System and Dissociation to LiH2008

    • Author(s)
      Y. Ohtsuka and S. Nagase
    • Journal Title

      Chem. Phys. Lett 463

      Pages: 431-434

    • Related Report
      2008 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Comparative Study of Carbon and BN Nanographenes : Ground Electronic States and Energy Gap Engineering2008

    • Author(s)
      X. Gao, Z. Zhou, Y. Zhao, S. Nagase, S. B. Zhang, and Z. Chen
    • Journal Title

      J. Phys. Chem. C 112

      Pages: 12677-12682

    • Related Report
      2008 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Projector Monte Carlo Method Based on Configuration State Functions. Test Applications to the H_4 System and Dissociation to LiH2008

    • Author(s)
      Y. Ohtsuka
    • Journal Title

      Chem. Phys. Lett. 463

      Pages: 431-434

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Comparative Study of Carbon and BN Nanographenes : Ground Electronic States and Energy Gap Engineering2008

    • Author(s)
      X. Gao
    • Journal Title

      J. Phys. Chem. A 112

      Pages: 12677-12682

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Chemical Understanding of a Non-IPR Metallofullerene : Stabilization of Encaged Metals on Fused-Pentagon Bonds in La_2@C_<72>2008

    • Author(s)
      X. Lu
    • Journal Title

      J. Am. Chem. Soc. 130

      Pages: 9129-9136

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] New Parallel Algorithm of MP2 Energy Gradient Calculations2007

    • Author(s)
      K. Ishimura
    • Journal Title

      J. Comput. Chem. 28

      Pages: 2034-2042

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Do Lead Analogues of Alkynes Take a Multiply Bonded Structure?2007

    • Author(s)
      N. Takagi
    • Journal Title

      Organometallics 26

      Pages: 3627-3629

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Coaxial Nanocables of AIN Nanowire Core and Carbon/BN Nanotube Shell2007

    • Author(s)
      Z. Zhou
    • Journal Title

      J. Phys. Chem. C 111

      Pages: 18533-18537

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study of the Electronic Spectra of Oxidized and Reduced States of Lumiflavin and Its Derivative2007

    • Author(s)
      Y.-K.Choe
    • Journal Title

      J. Comput. Chem. 28

      Pages: 727-739

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Structural Growth Sequences and Electronic Properties of Zinc Oxide Clusters (ZnO)_n (n= 2 -18)2007

    • Author(s)
      B.Wang
    • Journal Title

      J. Phys. Chem C 111

      Pages: 4956-4963

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Tin Analogues of Alkynes. Multiply Bonded Structures vs Singly Bonded Structures2007

    • Author(s)
      N.Takagi
    • Journal Title

      Organometallics 26

      Pages: 469-471

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Do Eu@C_<82> and Gd@C_<82> have an Anomalous Endohedral Structure?2006

    • Author(s)
      N.Mizorogi
    • Journal Title

      Chem. Phys. Lett. 431

      Pages: 110-112

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Effects of Bulky Substituent Groups on the Si-Si Triple Bonding in RSi≡SiR and the Short Ga-Ga Distance in Na_2[RGaGaR]. A Theoretical Study2006

    • Author(s)
      N.Takagi
    • Journal Title

      J. Organomet. Chem. 692

      Pages: 217-224

    • Related Report
      2006 Annual Research Report
  • [Journal Article] New Parallel Algorithm of MP2 Energy Gradient Calculations

    • Author(s)
      K.Ishimura
    • Journal Title

      J. Comput. Chem. (in press)

    • Related Report
      2006 Annual Research Report
  • [Presentation] Structures and Reactions of Endohedral Metallofullerenes2009

    • Author(s)
      Nagase, S
    • Organizer
      The Fourth Asian Pacific Conference of Theoretical and Computational Chemistry (APCTCC-4)
    • Place of Presentation
      Port Dickson (Malaysia)
    • Year and Date
      2009-12-23
    • Related Report
      2009 Final Research Report
  • [Presentation] Structures and Reactions of Endohedral Metallofullerenes2009

    • Author(s)
      S.Nagase
    • Organizer
      The Fourth Asian Pacific Conference of Theoretical and Computational Chemistry(APCTCC-4)
    • Place of Presentation
      Port Dickson(Malaysia)
    • Year and Date
      2009-12-23
    • Related Report
      2009 Annual Research Report
  • [Presentation] The Important Interplay between Theoretical Calculations and Experiment2008

    • Author(s)
      Nagase, S
    • Organizer
      The 8th International Congress of World Association of Theoretical and Computational Chemists (WATOC)
    • Place of Presentation
      Sydney (Australia)
    • Year and Date
      2008-09-19
    • Related Report
      2009 Final Research Report
  • [Presentation] The Important Interplay between Theoretical Calculations and Experiment2008

    • Author(s)
      S. Nagase
    • Organizer
      The 8^<th> International Congress of World Association of Theoretical and Computational Chemists (WATOC), Sydney
    • Place of Presentation
      Australia
    • Year and Date
      2008-09-19
    • Related Report
      2008 Self-evaluation Report
  • [Presentation] The Important Interplay between Theoretical Calculations and Experiment2008

    • Author(s)
      S. Nagase
    • Organizer
      The 8^<th> International Congress of World Association of Theoretical and Computational Chemists (WATOC)
    • Place of Presentation
      Sydney (Australia)
    • Year and Date
      2008-09-19
    • Related Report
      2008 Annual Research Report
  • [Presentation] MP2 Calculations of Large Molecules2007

    • Author(s)
      S. Nagase
    • Organizer
      The 2nd Japan-Czech-Slovakia Joint Symposium for Theoretical/Computational Chemistry
    • Place of Presentation
      京都大学福井謙一記念研究センター
    • Year and Date
      2007-12-07
    • Related Report
      2007 Annual Research Report
  • [Presentation] Interesting Bonding and Structures in Large Molecules2006

    • Author(s)
      Nagase, S
    • Organizer
      XIIth International Congress of Quantum Chemistry (ICQC)
    • Place of Presentation
      Kyoto (Japan)
    • Year and Date
      2006-05-26
    • Related Report
      2009 Final Research Report
  • [Book] in Carbon Nanotubes and Related Structures, Guldi D.M.; Martin N. Eds.2010

    • Author(s)
      Feng, L.; Akasaka, T.; Nagase, S. Endohedtrals
    • Related Report
      2009 Final Research Report
  • [Book] in Carbon Nanotubes and Related Structures, Guldi D.M.; Martin N. Eds.2010

    • Author(s)
      Slanina, Z.; Uhlik, F.; Lee, S. -J.; Nagase, S.; Akasaka, T.
    • Related Report
      2009 Final Research Report
  • [Book] in Rare Earth Coordination Chemistry-Fundamentals and Appications, Huang, C.H. Ed., John Wiley&Sons2010

    • Author(s)
      Lu, X.; Akasaka, T.; Nagase, S
    • Related Report
      2009 Final Research Report
  • [Book] Fullerenic Structures: Computational Concepts of Their Stability", In DFT Calculations on Fullerenes and Carbon Nanotubes, V. A. Basiuk and S. Irle, Eds2008

    • Author(s)
      Z. Slanina, F. Uhlik, S. -. Lee, and S. Nagase
    • Publisher
      Research Signpost, Trivandrum, India
    • Related Report
      2008 Self-evaluation Report
  • [Book] in Handbook on Theoretical Computational Nanotechnology, Rieth, M.; Schommers, W. Eds.2007

    • Author(s)
      Slanina, Z.; Kobayashi, K.; Nagase, S
    • Related Report
      2009 Final Research Report

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Published: 2006-03-31   Modified: 2018-03-28  

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