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Molecular orbital theories for removing the basis set superposition error in the molecular interaction energy and the application to the study on the molecular clusters

Research Project

Project/Area Number 17550012
Research Category

Grant-in-Aid for Scientific Research (C)

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

Principal Investigator

IWATA Suehiro  Hiroshima University, Graduate School of Science, Professor (20087505)

Project Period (FY) 2005 – 2007
Project Status Completed (Fiscal Year 2007)
Budget Amount *help
¥3,970,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥270,000)
Fiscal Year 2007: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2006: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2005: ¥1,900,000 (Direct Cost: ¥1,900,000)
KeywordsNon-orthogonal molecular orbital / Hartree-Fock Conditions / Locally projected molecular orbital / Perturbation expansion / Basis set superposition error / Electronic Correlation / Local excited orbital / Excess electron / エレクトライド
Research Abstract

1) Without the orthogonal constraint, the high-spin restricted Hartree-Fock equation is derived By imposing the to of the occupied molecular orbitals on each molecule which constitutes a molecular cluster, the variational condition for the locally projected restricted Hartree-Fock is obtained. The computer code was developed. The cede for the closed shell duster was improved.
2) The 3rd and 4th order perturbation theory within the single excitations is developed, and the method was tested The interaction energy evaluated by the 3rd order single excitation perturbation (3^<rd> SPT) is very close to that of the counterpoise corrected Hartree-Fock, if the excited molecular orbitals are properly chosen.
3) A new type of neutral duster having an excess electron was computationally herd. The dusters M(HF)_n(M=Li,Na,K) are studied with UHF MP2/6-311++G(d,p) level of theory. For n□3, an electron is ejected from the metal atom and is trapped under the electrostatic field created by HF molecules. This is a typical example that an excess electron is caught under the multiple dipole moments. The duster Main might be a candidate of the molecular unit of a new electride.

Report

(4 results)
  • 2007 Annual Research Report   Final Research Report Summary
  • 2006 Annual Research Report
  • 2005 Annual Research Report
  • Research Products

    (93 results)

All 2008 2007 2006 2005 Other

All Journal Article (17 results) (of which Peer Reviewed: 7 results) Presentation (74 results) Remarks (2 results)

  • [Journal Article] Theoretical studies of group 1 metal complexes with hydrogen fluoride, M (HF)_n, M=Li, Na, and K: A new type of electrides2007

    • Author(s)
      Suehiro Iwata
    • Journal Title

      J. Phys. Chem. A 111

      Pages: 7499-7503

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Perturbation expansion theory corrected from basis set superposition error II. Charge-transfer, pair correlation and dispersi on terms.2007

    • Author(s)
      Suehiro Iwata, Takeshi Nagata
    • Journal Title

      Theor. Chem. Acc. 117

      Pages: 137-147

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] 「RAE2008に向けて:UKにおける研究評価事業、翻訳『下院科学技術委員会 再審議』『RAE2008申請の手引き』の解題と英国調査報告」2007

    • Author(s)
      岩田末廣
    • Journal Title

      大学評価・学位授与機構紀要「大学評価・学位研究」 5

      Pages: 136-159

    • NAID

      120005566487

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Theoretical studies of group 1 metal complexes with hydrogen fluoride, M(HF)_n, M=Li, Na, and K : A new type of electrides2007

    • Author(s)
      Suehiro, Iwata
    • Journal Title

      J. Phys. Chem 111

      Pages: 7499-7503

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Perturbation expansion theory corrected from basis set superposition error II. Charge-transfer, pair correlation and dispersion terms2007

    • Author(s)
      Suehiro, Iwata, Takeshi, Nagata
    • Journal Title

      Theor. Chem. Acc 117

      Pages: 137-147

    • NAID

      120000878133

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Perturbation expansion theory corrected from basis set superposition error II. Charge-transfer, pair correlation and dispersion terms2007

    • Author(s)
      Suehiro Iwata
    • Journal Title

      Theor. Chem. Acc. 117

    • NAID

      120000878133

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Locally projected molecular orbital theory for molecular interaction with a high-spin open shell molecule2006

    • Author(s)
      Suehiro Iwata
    • Journal Title

      J. Theor. Comp. Chem. 5

      Pages: 819-833

    • NAID

      120000878110

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules2006

    • Author(s)
      Valerie Rodriguez-Garcia, Kiyoshi Yagi, Kimihiko Hirao, Suehiro Iwata, So Hirata
    • Journal Title

      J. Chem. Phys 125

    • NAID

      120000880648

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] The Single Excitation Perturbation Expansion Theory Based on the Locally Projected Molecular Orbitals for Molecular Interaction: Comparison with the Counterpoise Corrected Energy2006

    • Author(s)
      Suehiro Iwata
    • Journal Title

      Chem. Phys. Letters 432

      Pages: 204-209

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Journal Article] Locally projected molecular orbital theory for molecular interaction with a high-spin open shell molecule2006

    • Author(s)
      Suehiro, Iwata
    • Journal Title

      J. Theor. Comp. Chem 5

      Pages: 819-833

    • NAID

      120000878110

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules2006

    • Author(s)
      Valerie, Rodriguez-Garcia, Kiyoshi, Yagi, Kimihiko, Hirao, Suehiro, Iwata, So, Hirata
    • Journal Title

      J. Chem. Phys 125

      Pages: 14109-1

    • NAID

      120000880648

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] The Single Excitation Perturbation Expansion Theory Based on the Locally Projected Molecular Orbitals for Molecular Interaction : Comparison with the Counterpoise Corrected Energy2006

    • Author(s)
      Suehiro, Iwata
    • Journal Title

      Chem. Phys. Letters 432

      Pages: 204-209

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Locally projected molecular orbital theory for molecular interaction with a high-spin open shell molecule,2006

    • Author(s)
      Suehiro Iwata
    • Journal Title

      J. Theor. Comp. Chem. 5

      Pages: 819-833

    • NAID

      120000878110

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Franck-Condon factors based on anharmonic vibrational wave functions of polyatomic molecules.2006

    • Author(s)
      Valerie Rodriguez-Garcia
    • Journal Title

      J. Chem. Phys. 125

    • Related Report
      2006 Annual Research Report
  • [Journal Article] The Single Excitation Perturbation Expansion Theory Based on the Locally Projected Molecular Orbitals for Molecular Interaction : Comparison with the Counterpoise Corrected Energy2006

    • Author(s)
      Suehiro Iwata
    • Journal Title

      Chem. Phys. Letters 431

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Locally projected molecular orbital theory for molecular interaction with a high-spin open shell molecule2006

    • Author(s)
      Suehiro Iwata
    • Journal Title

      J.Theoretical.Computational.Chemistry 5(印刷中)

    • NAID

      120000878110

    • Related Report
      2005 Annual Research Report
  • [Journal Article] 「RAE2001からRAE2008へ:『下院委員会報告』『ロバーツ報告』と『RAE2008』の解題」2005

    • Author(s)
      岩田末廣
    • Journal Title

      大学評価・学位授与機構紀要「大学評価・学位研究」 3

      Pages: 131-136

    • NAID

      120005566538

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
    • Peer Reviewed
  • [Presentation] Electron-Hydrogen Bonds: How the excess electron is stabilized by the surrounding multi-dipoles2008

    • Author(s)
      Suehiro Iwata
    • Organizer
      Sendai International Symposium on Molecular Cluster Spectroscopy, Sendai, May 30 (2006)
    • Place of Presentation
      仙台
    • Year and Date
      2008-05-30
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 局所射影分子軌道に基づく1電子励起高次摂動補正項2008

    • Author(s)
      岩田末廣
    • Organizer
      日本化学会第88回春季年会
    • Place of Presentation
      東京
    • Year and Date
      2008-03-26
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Single-Excitation Higher Order Perturbation in Locally Projected Molecular Orbitals2008

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Spring Annual Meeting of Chemical Society of Japan
    • Place of Presentation
      Tokyo
    • Year and Date
      2008-03-26
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] (1)余剰電子系における電子-水素結合の役割 (2)分子間相互作用の高精度高効率計算法2008

    • Author(s)
      岩田末廣
    • Organizer
      第5回QuLiSシンポジウム
    • Place of Presentation
      東広島
    • Year and Date
      2008-03-13
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 1) Role of Electron-Hydrogen Bond in the Excess Electron System, 2) Efficient and Accurate Computation Procedure for Weak Molecular Interaction2008

    • Author(s)
      Suehiro, Iwata
    • Organizer
      5th QuLiS Symposium
    • Place of Presentation
      Higashi-Hiroshima
    • Year and Date
      2008-03-13
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 局所射影分子軌道法による 分子間相互作用エネルギーに対する高次摂動補正2007

    • Author(s)
      岩田末廣
    • Organizer
      第4回ナノ・バイオ・インフォ シンポジウム
    • Place of Presentation
      東広島
    • Year and Date
      2007-12-02
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Higher Order Perturbation Correction for Locally Projected Molecular Orbital Method2007

    • Author(s)
      Suehiro, Iwata
    • Organizer
      4th NaBiT Symposium
    • Place of Presentation
      Higashi-Hiroshima
    • Year and Date
      2007-12-02
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 1)分子エレクトライドの量子化学設計、2)弱い分子間相互作用の高精度高効率計算法開発2007

    • Author(s)
      岩田末廣
    • Organizer
      INSAM
    • Place of Presentation
      東広島
    • Year and Date
      2007-11-13
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 1) Quantum Chemical Molecular Design of Molecular Electride, 2) Efficient and Accurate Computation Procedure for Weak Molecular Interaction2007

    • Author(s)
      Suehiro, Iwata
    • Organizer
      INSAM
    • Place of Presentation
      Higashi-Hiroshima
    • Year and Date
      2007-11-13
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 地球を含む太陽系の大気環境に量子化学で迫る2007

    • Author(s)
      岩田末廣
    • Organizer
      豊田中央研究所
    • Place of Presentation
      長久手
    • Year and Date
      2007-11-02
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Quantum Chemistry for Atmospheric Chemical Processes : Enjoy Chemistry with Computer 52007

    • Author(s)
      Suehiro, Iwata
    • Organizer
      A Seminar at Toyota Central Research R & D Labs
    • Place of Presentation
      Nagakute
    • Year and Date
      2007-11-02
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Why Is Molecular Interaction Important in Our Life, Suehiro Iwata2007

    • Author(s)
      Suehiro Iwata
    • Organizer
      Department of Chemistry, Liaoning Normal University
    • Place of Presentation
      大連
    • Year and Date
      2007-09-29
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Locally Projected Molecular Orbital Theory for Molecular Interaction: Development of "BSSE free" Procedure2007

    • Author(s)
      Suehiro Iwata
    • Organizer
      Institute of Theoretical Chemistry, Jilin Univy
    • Place of Presentation
      長春
    • Year and Date
      2007-09-27
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Locally Projected Molecular Orbital Theory for Molecular Interaction : Development of "BSSE free2007

    • Author(s)
      Suehiro, Iwata
    • Organizer
      A Seminar at Institute of Theoretical Chemistry, Jilin Univ
    • Place of Presentation
      Changchun
    • Year and Date
      2007-09-27
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Why Is Molecular Interaction Important in Our Life2007

    • Author(s)
      Suehiro, Iwata
    • Organizer
      A Seminar at Department of Chemistry, Liaoning Normal University
    • Place of Presentation
      Dailian
    • Year and Date
      2007-09-27
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Perturbation Expansion Based on Locally-Projected Molecular Orbitals: Closed and Open Shell Case2007

    • Author(s)
      Suehiro Iwata
    • Organizer
      3rd Asian Pacific Conference on Theoretical & Computational Chemistry,
    • Place of Presentation
      北京
    • Year and Date
      2007-09-23
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] The QM/MM Monte Carlo (MC) studies on the hydration of uracil, thymine and 6-methyluracil2007

    • Author(s)
      Dong-Xia Zhao, Suehiro Iwata and Misako Aida
    • Organizer
      3rd Asian Pacific Conference on Theoretical & Computational Chemistry,
    • Place of Presentation
      北京
    • Year and Date
      2007-09-23
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Perturbation Expansion Based on Locally-Projected Molecular Orbitals : Closed and Open Shell Cases2007

    • Author(s)
      Suehiro, Iwata
    • Organizer
      3rd Asian Pacific Conference on Theoretical & Computational Chemistry
    • Place of Presentation
      Beijing
    • Year and Date
      2007-09-23
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] The QM/MM Monte Carlo (MC) studies on the hydration of uracil, thymine and 6-methyluracil2007

    • Author(s)
      Dong-Xia, Zhao, Suehiro, Iwata, Misako, Aida
    • Organizer
      3rd Asian Pacific Conference on Theoretical & Computational Chemistry
    • Place of Presentation
      Beijing
    • Year and Date
      2007-09-23
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Perturbation Expansion Based on Locally-Projected Molecular Orbitals: Closed and Open Shell Cases2007

    • Author(s)
      岩田末廣
    • Organizer
      3rd Asian Pacific Conference on Theoretical & Computational Chemistry
    • Place of Presentation
      北京
    • Year and Date
      2007-09-23
    • Related Report
      2007 Annual Research Report
  • [Presentation] Electron-Hydrogen Bonds: Some recent progress2007

    • Author(s)
      Suehiro Iwata
    • Organizer
      Seminar at Department of Chemistry, Liaoning Normal University (遼寧師範大学)
    • Place of Presentation
      大連
    • Year and Date
      2007-09-20
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 高速かつ基底関数欠損誤差の小さい分子間相互作用計算法:閉殻系と開殻系2007

    • Author(s)
      岩田末廣
    • Organizer
      分子科学会
    • Place of Presentation
      仙台
    • Year and Date
      2007-09-18
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Efficient Calculation Procedure with Small BSSE : Closed and Open Shell2007

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Symposium of Molecular Science
    • Place of Presentation
      Sendai
    • Year and Date
      2007-09-18
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 高速かつ基底関数欠損誤差の小さい分子間相互作用計算法:閉殻系と開殻系2007

    • Author(s)
      岩田末廣
    • Organizer
      第1回分子科学学会
    • Place of Presentation
      仙台
    • Year and Date
      2007-09-18
    • Related Report
      2007 Annual Research Report
  • [Presentation] Enjoy Chemistry with Computer2007

    • Author(s)
      Suehiro Iwata
    • Organizer
      Seminar at Department of Chemistry, School of Applied Sciences (応用科学学院化学部), University of Science and Technology Beijing(北京科学技術大学)
    • Place of Presentation
      北京
    • Year and Date
      2007-09-15
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Locally-Projected Molecular Orbitals for Molecular Interaction: Restricted Closed and Open Shell SCF, and MP22007

    • Author(s)
      Suehiro Iwata
    • Organizer
      Seminar at Department of Chemistry, Beijing University (北京大学)
    • Place of Presentation
      北京
    • Year and Date
      2007-09-14
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Locally-Projected Molecular Orbitals for Molecular Interaction: Restricted Closed and Open Shell SCF, and MP22007

    • Author(s)
      Suehiro Iwata
    • Organizer
      Seminar at Quantum Theory Project in University of Florida
    • Place of Presentation
      Gainsville, Florida
    • Year and Date
      2007-07-05
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Perturbation Expansion based on Locally-Projected Molecular Orbitals for Molecular Interaction2007

    • Author(s)
      Suehiro Iwata
    • Organizer
      Molecular Quantum Mechanics: Analytical Gradients and Beyond
    • Place of Presentation
      Budapest
    • Year and Date
      2007-05-30
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Annual Research Report 2007 Final Research Report Summary
  • [Presentation] Perturbation Expansion based on Locally-Projected Molecular Orbitals for Molecular Interaction2007

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Molecular Quantum Mechanics : Analytical Gradients and Beyond
    • Place of Presentation
      Budapest
    • Year and Date
      2007-05-30
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 局所射影開殻制限Hartree-Fock法の導出と応用2007

    • Author(s)
      岩田末廣
    • Organizer
      理論化学討論会
    • Place of Presentation
      京都
    • Year and Date
      2007-05-18
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Locally-Projected Molecular Orbitals for Molecular Interaction: Restricted Closed and Open Shell Cases2007

    • Author(s)
      Suehiro Iwata
    • Organizer
      2nd Asian Pacific Conference on Theoretical & Computational Chemistry
    • Place of Presentation
      Bangkok
    • Year and Date
      2007-05-04
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 1族金属とHFのクラスター、M^+(HF)_n{e-}:新しいエレクトライド?2007

    • Author(s)
      岩田末廣
    • Organizer
      日本化学会春季年会
    • Place of Presentation
      大阪
    • Year and Date
      2007-03-27
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Molecular Cluster of a group I metal atom and Hydrogen Fluoride M^+(HF)_n{e^-} ; A New Electride?2007

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Spring Annual Meeting of Chemical Society of Japan
    • Place of Presentation
      Osaka
    • Year and Date
      2007-03-27
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 局所射影分子軌道に基づく1電子励起高次摂動補正項2007

    • Author(s)
      岩田末廣
    • Organizer
      第88回日本化学会春季年会
    • Place of Presentation
      東京
    • Year and Date
      2007-03-26
    • Related Report
      2007 Annual Research Report
  • [Presentation] Molecular Design of New Electrides: M^+(HF)_n{e}2007

    • Author(s)
      Suehiro Iwata
    • Organizer
      Sanibel Symposium
    • Place of Presentation
      Georgia
    • Year and Date
      2007-02-27
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio MO and QM/MM studies on hydration of nucleic acid bases2007

    • Author(s)
      Suehiro Iwata
    • Organizer
      Sanibel Symposium
    • Place of Presentation
      Georgia
    • Year and Date
      2007-02-27
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Performance of 2nd Order Perturbation Expansion based on Locally-projected Molecular Orbitals,2007

    • Author(s)
      Dong-Xia Zhao, Suehiro Iwata and Misako Aida
    • Organizer
      Sanibel Symposium
    • Place of Presentation
      Georgia
    • Year and Date
      2007-02-27
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Performance of 2nd Order Perturbation Expansion based on Locally-projected Molecular Orbitals2007

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Sanibel Symposium
    • Place of Presentation
      Georgia, USA
    • Year and Date
      2007-02-27
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio MO and QM/MM studies on hydration of nucleic acid bases2007

    • Author(s)
      Dong-Xia, Zhao, Suehiro, Iwata, Misako, Aida
    • Organizer
      Sanibel Symposium
    • Place of Presentation
      Georgia, USA
    • Year and Date
      2007-02-27
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Enjoy Chemistry with Computers2007

    • Author(s)
      Suehiro Iwata
    • Organizer
      University of Kentucky
    • Place of Presentation
      Kentucky
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 新しいエレクトライドの分子設計: M^+(HF)_n{e}2006

    • Author(s)
      岩田末廣
    • Organizer
      NaBiTシンポジウム,
    • Place of Presentation
      東広島
    • Year and Date
      2006-12-17
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Molecular Design of a New Electride : M^+(HF)_n{e^-}2006

    • Author(s)
      Suehiro, Iwata
    • Organizer
      3rd NaBiT Symposium
    • Place of Presentation
      Higashi-Hiroshima
    • Year and Date
      2006-12-17
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio MO and QM/MM studies on the hydration of pyrimidine bases (Uracil, Cytosine and Thymine)2006

    • Author(s)
      Dong-Xia Zhao, Suehiro Iwata and Misako Aida
    • Organizer
      NaBiTシンポジウム,
    • Place of Presentation
      東広島
    • Year and Date
      2006-12-16
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio MO and QM/MM studies on the hydration of pyrimidine bases (Uracil, Cytosine and Thymine)2006

    • Author(s)
      Dong-Xia, Zhao, Suehiro, Iwata, Misako, Aida
    • Organizer
      NaBiT Symposium
    • Place of Presentation
      Higashi-Hiroshima
    • Year and Date
      2006-12-16
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio QM/MM-Monte Carlo studies on hydration of uracil2006

    • Author(s)
      Dong-Xia Zhao, Suehiro Iwata and Misako Aida
    • Organizer
      分子構造討論会
    • Place of Presentation
      静岡
    • Year and Date
      2006-09-21
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 局所展開分子軌道法による2次摂動展開の性能2006

    • Author(s)
      岩田末廣
    • Organizer
      分子構造討論会
    • Place of Presentation
      静岡
    • Year and Date
      2006-09-20
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 2nd Order Perturbation Expansion using the Locally Projected Molecular Orbitals2006

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Symposium of Molecular Structure and Spectroscopy
    • Place of Presentation
      Shizuoka
    • Year and Date
      2006-09-20
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio QM/MM-Monte Carlo studies on hydration of uracil2006

    • Author(s)
      Dong-Xia, Zhao, Suehiro, Iwata, Misako, Aida
    • Organizer
      Symposium of Molecular Structure and Spectroscopy
    • Place of Presentation
      Shizuoka
    • Year and Date
      2006-09-20
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Electron-Hydrogen Bonds: How the excess electron is stabilized by the surrounding multi-dipoles,2006

    • Author(s)
      Suehiro Iwata
    • Organizer
      XII ICQC,
    • Place of Presentation
      京都
    • Year and Date
      2006-05-22
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] An ab initio MO and Monte Carlo study on the hydration of uracil2006

    • Author(s)
      Dong-Xia Zhao, Suehiro Iwata and Misako Aida,
    • Organizer
      XII ICQC,
    • Place of Presentation
      京都
    • Year and Date
      2006-05-22
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Electron-Hydrogen Bonds : How the excess electron is stabilized by the surrounding multi-dipoles2006

    • Author(s)
      Suehiro, Iwata
    • Organizer
      XII ICQC
    • Place of Presentation
      Kyoto
    • Year and Date
      2006-05-22
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] An ab initio MO and Monte Carlo study on the hydration of uracil2006

    • Author(s)
      Dong-Xia, Zhao, Suehiro, Iwata, Misako, Aida
    • Organizer
      XII ICQC
    • Place of Presentation
      Kyoto
    • Year and Date
      2006-05-22
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Electron-Hydrogen Bonds: How the excess electron is stabilized by the surrounding multi-dipole2006

    • Author(s)
      Suehiro Iwata
    • Organizer
      a joint seminar for the theoretical group in Chemistry Department and laser-specrtroscopy group in Photon Research Institute, University of Manchester
    • Place of Presentation
      Manchester
    • Year and Date
      2006-03-24
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Electron-Hydrogen Bonds : How the excess electron is stabilized by the surrounding multi-dipoles2006

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Joint seminar for the theoretical group in Chemistry Department and laser-specrtroscopy group in Photon Research Institute, University of Manchester
    • Place of Presentation
      Manchester, UK
    • Year and Date
      2006-03-24
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Electron-Hydrogen Bonds: How the excess electron is stabilized by the surrounding multi-dipoles2006

    • Author(s)
      Suehiro Iwata
    • Organizer
      a seminar for the theoretical and computational group in Chemistry Department of Bristol University
    • Place of Presentation
      Bristol
    • Year and Date
      2006-03-23
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Electron-Hydrogen Bonds : How the excess electron is stabilized by the surrounding multi-dipoles2006

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Seminar for the theoretical and computational group in Chemistry Department of Bristol University
    • Place of Presentation
      Bristol, UK
    • Year and Date
      2006-03-23
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Perturbation expansion based on locally-projected restricted open and closed shell molecular orbital2005

    • Author(s)
      Suehiro Iwata
    • Organizer
      PacifiChem 2005
    • Place of Presentation
      Hawaii
    • Year and Date
      2005-12-19
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] The binding energy of the electron-hydrogen bonds: Estimation by the perturbation expansion based on the locally projected open shell molecular orbital theory2005

    • Author(s)
      Suehiro Iwata
    • Organizer
      PacifiChem 2005
    • Place of Presentation
      Hawaii
    • Year and Date
      2005-12-19
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Perturbation expansion based on locally-projected restricted open and closed shell molecular orbitals2005

    • Author(s)
      Suehiro, Iwata
    • Organizer
      PacifiChem 2005
    • Place of Presentation
      Hawaii
    • Year and Date
      2005-12-19
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] The binding energy of the electron-hydrogen bonds : Estimation by the perturbation expansion based on the locally projected open shell molecular orbital theory2005

    • Author(s)
      Suehiro, Iwata
    • Organizer
      PacifiChem 2005
    • Place of Presentation
      Hawaii
    • Year and Date
      2005-12-19
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 局所展開分子軌道理論 とその応用2005

    • Author(s)
      岩田末廣
    • Organizer
      NaBiTシンポジウム
    • Place of Presentation
      東広島
    • Year and Date
      2005-11-26
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Locally Projected Molecular Orbitals and Application2005

    • Author(s)
      Suehiro, Iwata
    • Organizer
      2nd NaBiT Symposium
    • Place of Presentation
      Higashi-Hiroshima
    • Year and Date
      2005-11-26
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 電子-水素結合:余剰電子の安定花機構2005

    • Author(s)
      岩田末廣
    • Organizer
      物理化学セミナー、化学専攻、北海道大学
    • Place of Presentation
      札幌
    • Year and Date
      2005-11-24
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Electron-Hydrogen Bond : Mechanism of Stabilizing an Excess Electron2005

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Seminar at Department of Chemistry, Hokkaido University
    • Place of Presentation
      Sapporo
    • Year and Date
      2005-11-24
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 欧米の大学における研究評価 英国のRAE2001からRAE2008への動きを中心に2005

    • Author(s)
      岩田末廣
    • Organizer
      材料工学教育研究集会
    • Place of Presentation
      東広島
    • Year and Date
      2005-10-01
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 単一フォック演算子法による 局所射影分子軌道法:理論と応用2005

    • Author(s)
      岩田末廣
    • Organizer
      分子構造総合討論会
    • Place of Presentation
      東京
    • Year and Date
      2005-09-28
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Single Fock Method for Locally Projected Molecular Orbitals2005

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Symposium of Molecular Structure and Spectroscopy
    • Place of Presentation
      Tokyo
    • Year and Date
      2005-09-28
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Electron-Hydrogen Bonds : Some recent progress2005

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Liaoning Normal University
    • Place of Presentation
      Dilian
    • Year and Date
      2005-09-20
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Enjoy Chemistry with Computer2005

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Seminar at University of Science and Technology Beijing
    • Place of Presentation
      Beijing
    • Year and Date
      2005-09-15
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Locally-Projected Molecular Orbitals for Molecular Interaction : Restricted Closed and Open Shell SCF, and MP22005

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Seminar at Department of Chemistry, Beijin University
    • Place of Presentation
      Beijing
    • Year and Date
      2005-09-14
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Enjoy Chemistry with Computers2005

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Seminar at Department of Pharmaceutical Study in University of Kentucky
    • Place of Presentation
      Kentuckey
    • Year and Date
      2005-07-13
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Locally-Projected Molecular Orbitals for Molecular Interaction : Restricted Closed and Open Shell SCF, and MP22005

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Seminar at Quantum Theory Project in University of Florida
    • Place of Presentation
      Gainsville, Florida
    • Year and Date
      2005-07-05
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Derivation of Restricted Open-shell Locally Projected Molecular orbitals for Molecular Interaction2005

    • Author(s)
      Suehiro, Iwata
    • Organizer
      Symposium on Theoretical Chemistry
    • Place of Presentation
      Kyoto
    • Year and Date
      2005-05-18
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Locally-Projected Molecular Orbitals for Molecular Interaction : Restricted Closed and Open Shell Cases2005

    • Author(s)
      Suehiro, Iwata
    • Organizer
      2nd Asian Pacific Conference on Theoretical & Computational Chemistry
    • Place of Presentation
      Bangkok
    • Year and Date
      2005-05-04
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Remarks] 「研究成果報告書概要(和文)」より

    • URL

      http://www.nabit.hiroshima-u.ac.jp/iwatasue/

    • Related Report
      2007 Final Research Report Summary
  • [Remarks]

    • URL

      http://www.nabit.hiroshima-u.ac.jp/iwatasue/

    • Related Report
      2007 Annual Research Report

URL: 

Published: 2005-04-01   Modified: 2016-04-21  

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