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Spontaneous and Perpetual Development of a New Quantum-Chemistry Data Base System

Research Project

Project/Area Number 19350014
Research Category

Grant-in-Aid for Scientific Research (B)

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

Principal Investigator

HADA Masahiko  Tokyo Metropolitan University, 理工学研究科, 教授 (20228480)

Co-Investigator(Kenkyū-buntansha) TAKANO Keiko  お茶の水女子大学, 人間文化創成科学研究科, 教授 (00143701)
山邊 信一  奈良教育大学, 教育学部, 教授 (00109117)
古賀 伸明  名古屋大学, 情報科学研究科, 教授 (80186650)
長嶋 雲兵  産業技術総合研究所, 計算科学研究部門, 主幹研究員 (90164417)
永瀬 茂  分子科学研究所, 理論分子科学研究系, 教授 (30134901)
Co-Investigator(Renkei-kenkyūsha) YAMABE Shinichi  奈良教育大学, 教育学部, 教授 (00109117)
NAGASE Shigeru  自然科学研究機構, 分子科学研究所, 教授 (30134901)
MATSUSHITA Toshio  大阪市立大学, 理学研究科, 准教授 (80229468)
NAGASHIMA Umpei  独立行政法人産業技術総合研究所, 計算科学研究部門, 総括研究員 (90164417)
OKAZAKI Susumu  自然科学研究機構, 分子科学研究所, 教授 (70194339)
KOGA Nobuaki  名古屋大学, 情報科学研究科, 教授 (80186650)
AOYAGI Mutsumi  九州大学, 情報基盤研究開発センター, 教授 (00260026)
MATSUZAWA Hidenori  千葉工業大学, 工学部, 教授 (30260847)
WASADA Hiroaki  岐阜大学, 地球科学部, 准教授 (90240796)
HASHIMOTO Kenro  首都大学東京, 理工学研究科, 准教授 (40202254)
NANBU Shinkou  上智大学, 理工学部, 教授 (00249955)
TACHIKAWA Masanori  横浜市立大学, 国際総合科学研究科, 教授 (00267410)
NISHIKAWA Takeshi  東京工業大学, 学術国際情報センター, 准教授 (50357703)
Project Period (FY) 2007 – 2009
Project Status Completed (Fiscal Year 2009)
Budget Amount *help
¥19,760,000 (Direct Cost: ¥15,200,000、Indirect Cost: ¥4,560,000)
Fiscal Year 2009: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000)
Fiscal Year 2008: ¥6,630,000 (Direct Cost: ¥5,100,000、Indirect Cost: ¥1,530,000)
Fiscal Year 2007: ¥8,060,000 (Direct Cost: ¥6,200,000、Indirect Cost: ¥1,860,000)
Keywords量子化学 / 文献データーベース / 計算化学 / 収集・査読 / システム開発 / 計算科学 / QCLDB / 文献収集活動 / 文献データベース / 自動収集システム / QCDB / QCLDB II / 理論化学 / データーベース / 文献検索 / 非経験的計算 / 文献収集
Research Abstract

In our project, we carried out the collection and refinement of ab inition qunatum-chemistry literature data base (QCLDB), which has been renewed for 20 years or more, and employed several measures to make this QCLDB grow spontaneously and perpetually. The most important point in our project is an effort balance between the collection of data and the daily work of quantum- chemists. Actual terms are as follow. (1)The collection of data was carried out for the literatures of 2006, 2007, and 2008 and The data of 2006 and 2007 were exhibited through the computer network. (2) The meeting were held every year to explain the QCLDB to many co-workers. (3) The server-client software was introduced to make the collection of data easy and we improved this software continuously.

Report

(4 results)
  • 2009 Annual Research Report   Final Research Report ( PDF )
  • 2008 Annual Research Report
  • 2007 Annual Research Report
  • Research Products

    (12 results)

All 2010 2008 2007 2006 Other

All Journal Article (6 results) (of which Peer Reviewed: 6 results) Presentation (2 results) Remarks (4 results)

  • [Journal Article] An Ab initio study based on a finite nucleus model for isotope fractionation in the U(III)-U(IV)exchange reaction system2008

    • Author(s)
      M. Abe, T. Suzuki, Y. Fujii, and M. H
    • Journal Title

      Journal of Chemical Physics 128

      Pages: 1443091-1443096

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Excitation and Circular Dichroism Spectra of(-)-(3aS, 7aS)-2-chalcogena-trans-hydrindans(Ch=S, Se, Te): SAC and SAC-CI Calculations2008

    • Author(s)
      Y. Honda, A. Kurihara, M. Hada, H. Nakatsuji
    • Journal Title

      Journal of Computational Chemistry 29

      Pages: 612-621

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Recognition in an Organic Host-Guest Complex: CH…O and CH…X Interactions Completely Control the Crystal Packing and the Host-Guest Complexation2007

    • Author(s)
      K. V. Radhakrishnan, S. Anasa, E. Suresh, N. Koga, and C. H. Suresh
    • Journal Title

      Bull. Chem. Soc. Jpn. 80

      Pages: 484-490

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Chemistry Literature Data Base II Bibliography of Ab Initio Calculations for 20052006

    • Author(s)
      N. Koga, T. Matsushita, K. Takano, K. Hashimoto, M. Hada, H. Hosoya, H. Matsuzawa, U. Nagashima, H. Wasada, S. Yamabe
    • Journal Title

      J. Comp. Chem. Japan 5(5)

      Pages: 231-655

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] A Hybrid-Type Data Base: Quantum Chemistry Literature Data Base II-New Concept and New Methodology-

    • Author(s)
      K. Takano, N. Koga, T. Matsushita, K. Hashimoto, H. Hosoya, H. Matsuzawa, U. Nagashima, T. Nishikawa, H. Wasada, S. Yamabe, M. Tachikawa, M. Hada
    • Journal Title

      Bull. Chem. Soc. Japan (in press)

    • Related Report
      2009 Final Research Report
    • Peer Reviewed
  • [Journal Article] A Hybrid-Type Data Base : Quantum Chemistry Literature Data Base II -Net Concept and New Methodology-

    • Author(s)
      K.Takano, et al.
    • Journal Title

      Bull.Chem.Soc.Japan (印刷中)

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Presentation] A hybrid-type Data Base: Quantum Chemistry Literature Data Base II- New Concept and New Methodology-2010

    • Author(s)
      Keiko Takano, Nobuaki Koga, Toshio Matsushita, Kenro Hashimoto, Haruo Hosoya1, Hidenori Matsuzawa, Umpei Nagashima, Takeshi Nishikawa, Hiroaki Wasada, Shinichi Yamabe, Masanori Tachikawa, Masahiro Ehara, Masahiko Hada
    • Organizer
      第13回理論化学討論会
    • Place of Presentation
      北海道大学Sapporo
    • Related Report
      2009 Final Research Report
  • [Presentation] Analytical Energy Gradient Method and Picture Change Correction in the Infinite-Order Foldy-Wouthuysen Transformation Method2008

    • Author(s)
      J. Seino, W. Uesugi, and M. Hada
    • Organizer
      Computational Chemistry Conference 2008, Computational Biophysics with Chemical Accuracy
    • Place of Presentation
      Antigua
    • Related Report
      2007 Annual Research Report
  • [Remarks]

    • URL

      http://qcldb2.ims.ac.jp/

    • Related Report
      2009 Final Research Report
  • [Remarks]

    • URL

      http://qc1db2.ims.ac.jp/

    • Related Report
      2009 Annual Research Report
  • [Remarks]

    • URL

      http://qcldb2.ims.ac.jp/

    • Related Report
      2008 Annual Research Report
  • [Remarks]

    • URL

      http://qcldb2.ims.ac.jp/

    • Related Report
      2007 Annual Research Report

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Published: 2007-04-01   Modified: 2016-04-21  

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