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The development of accurate multi-component molecular theory for quantum simulation of hydrogen-bonding and positronic systems

Research Project

Project/Area Number 18350014
Research Category

Grant-in-Aid for Scientific Research (B)

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

Principal Investigator

TACHIKAWA Masanori  Yokohama City University, Graduate School of International Science, Professor (00267410)

Co-Investigator(Kenkyū-buntansha) MAEZONO Ryo  Japan Advanced Institute of Science and Technology, Graduate School of Information Srisnce, Lecturer (40354146)
Project Period (FY) 2006 – 2007
Project Status Completed (Fiscal Year 2007)
Budget Amount *help
¥13,920,000 (Direct Cost: ¥12,600,000、Indirect Cost: ¥1,320,000)
Fiscal Year 2007: ¥5,720,000 (Direct Cost: ¥4,400,000、Indirect Cost: ¥1,320,000)
Fiscal Year 2006: ¥8,200,000 (Direct Cost: ¥8,200,000)
KeywordsMulti-component molecular theory / Multi-component DFT / Multi-component QMC / Positronic compounds / Hydrogen-bonding / H / D isotope effect / Colle-Salvetti functional / ポルフィリン / 同位体効果
Research Abstract

Recently, we have been developing some new first-principles approaches which treat multi component systems including both electrons and nuclei(positron)quantum-mechanically. To include the new many-body contribution such as electron-nuclei and nuclei-nuclei correlations, we have developed(1)multi-component density functional theory (MC DFT) and (2) multi-component quantum Monte Carlo (MC QMC)methods.
1.Development of MC DFT: We have defined Kohn-Sham operators for multi-component DFT (MC DFT) ,and derived analytical equations for total energy and gradient with respect to classical nuclear coordinates. Using MC DFT method, we have analyzed the H/D isotope effect of porphine and porphycene molecules with electron correlation, and confirmed that our results are in reasonable agreement with the corresponding experimental values. In the HD-species which replaced an inner-hydrogen to a deuterium, such high-symmetric geometries are broken down and the induced electronic polarization drasticall … More y changes the dipole moment values. These results clearly indicate that the difference of quantum nature between proton and deuteron influences the electronic structure and molecular geometry. Tb improve accuracy of our MC (HF+DFT) method, we have also developed a new electron-nucleus correlation functional based on the Colle-Salvetti correlation functional.
2.Development of MC QCM: In order to analyze the positron-molecular compounds with quantitative accuracy, we have developed the multi-component quantum Monte Carlo (MC QMC) method, and applied to the positronic compounds of[H: e+]1 and [HCN: e^+]systems. Although the variational Monte Carlo calculation gives poor results in the case of [H: e^+] system, the diffusion Monte Carlo result is in good agreement with that by Hylleraas-type wave function. Our result of -0.788949 (82) hartree is much lower than that using the full-configuration interaction method with one-centered Gaussian type basis functions. In the case of [HCN: e^+]system, to our knowledge, the most accurate energy is reported as -92.901915 hartree in 2006 by Strasburg. On the other hand, we have obtained -93.2591 (5) and -93.39830 (8) hartree by VMC and DMC method, and achieved the WORLD RECORD variational energy! Less

Report

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

    (125 results)

All 2008 2007 2006 Other

All Journal Article (41 results) (of which Peer Reviewed: 20 results) Presentation (77 results) Book (3 results) Remarks (4 results)

  • [Journal Article] Conformational dependence of energy transfer rate between photochromic molecule and fluorescent dye2007

    • Author(s)
      S.Yokojima, K.Ryuo, M.Tachikawa, T.Kobayashi, K.Kanda, S.Nakamura, T.Ebisuzaki, T.Fukaminato, and M.Irie
    • Journal Title

      Physica E 40

      Pages: 301-305

    • 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 first-principles multi-component molecular orbital approach to bound states of positron with 2-deoxyglucose molecule as a reagent of positron emission tomography2007

    • Author(s)
      M.Tachikawa
    • Journal Title

      J.Phys.Condensed Matter 19

    • 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] Role of the electric dipole moment in positron binding to the ground and excited states of the BeO molecule2007

    • Author(s)
      R.J.Buenker, H.-P.Liebermann, L.Pichl, M.Tachikawa, and M.Kimura
    • Journal Title

      J.Chem.Phys 126

    • 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] Quantum Treatment of Hydrogen Nuclei in Primary Kinetic Isotope Effects in a Thermal [1,5]-Sigmatropic Hydrogen(or Deuterium)Shift from (Z)-1,3-pentadiene2007

    • Author(s)
      Y.ltou, S.Mori, T.Udagawa, M.Tachikawa, T.Ishimoto, and U.Nagashima
    • Journal Title

      J.Phys.Chem.A 111

      Pages: 261-267

    • 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] H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation2007

    • Author(s)
      A.Hayashi, M.Shiga, and M.Tachikawa
    • Journal Title

      Molecular Simulation 33

      Pages: 185-188

    • 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] Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation2007

    • Author(s)
      M.Shiga and M.Tachikawa
    • Journal Title

      Molecular Simulation 33

      Pages: 171-184

    • 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] Conformational dependence of energy transfer rate between photochromic molecule and fluorescent dye2007

    • Author(s)
      S. Yokojima, K. Ryuo, M. Tachikawa, T. Kobayashi, K. Kanda, S. Nakamura, T. Ebisuzaki, T. Fukaminato, M. Irie
    • Journal Title

      Physica E 40

      Pages: 301-305

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] The first-principles multi-component molecular orbital approach to bound states of positron with 2-deoxyglucose molecule as a reagent of positron emission tomography2007

    • Author(s)
      Tachikawa, M
    • Journal Title

      J. Phys. Condensed Matter 19

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Role of the electric dipole moment in positron binding to the ground and excited states of the BeO molecule2007

    • Author(s)
      R. J. Buenker, H. -P. Liebermann, L. Pichl, M. Tachikawa, M. Kimura
    • Journal Title

      J. Chem. Phys. 126

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Quantum Treatment of Hydrogen Nuclei in Primary Kinetic Isotope Effects in a Thermal [1,5]-Sigmatropic Hydrogen (or Deuterium) Shift from (Z)- 1, 3 -pentadiene2007

    • Author(s)
      Y. Itou, S. Mori, T. Udagawa, M. Tachikawa, T. Ishimoto, U. Nagashima
    • Journal Title

      J. Phys. Chem. A 111

      Pages: 261-267

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation2007

    • Author(s)
      A. Hayashi, M. Shiga, M. Tachikawa
    • Journal Title

      Molecular Simulation 33

      Pages: 185-188

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation2007

    • Author(s)
      Shiga, M., Tachikawa, M
    • Journal Title

      Molecular Simulation 33

      Pages: 171-184

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Conformational dependence of energy transfer rate between photochromic molecule and fluorescent dye2007

    • Author(s)
      S. Yokojima, K. Ryuo, M. Tachikawa, T. Kobayashi, K. Kanda, S. Nakamura, T. Ebisuzaki, T. Fukaminato, and M. Irie
    • Journal Title

      Physica E 40

      Pages: 301-305

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] The first-principles multi-component molecular orbital approach to bound states of positron with 2-deoxyglucose molecule as a reagent of positron emission tomography2007

    • Author(s)
      M. Tachikawa
    • Journal Title

      J. Phys. Condensed Matter 19

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Role of the electric dipole moment in positron binding to the ground and excited states of the BeO molecule2007

    • Author(s)
      R. J. Buenker, H. -P. Liebermann, L. Pichl, M. Tachikawa, and M. Kimura
    • Journal Title

      J. Chem. Phys. 126

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum Treatment of Hydrogen Nuclei in Primary Kinetic Isotope Effects in a Thermal [1,5]-Sigmatropic Hydrogen(or Deuterium)Shift from(Z)-1,3-pentadiene2007

    • Author(s)
      Y. Itou, S. Mori, T. Udagawa, M. Tachikawa, T. Ishimoto, and U. Nagashima
    • Journal Title

      J. Phys. Chem. A 111

      Pages: 261-267

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation2007

    • Author(s)
      A. Hayashi, M. Shiga, and M. Tachikawa
    • Journal Title

      Molecular Simulation 33

      Pages: 185-188

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio quantum mechanical/molecular mechanical molecular dynamics using multiple-time-scale approach and perturbation2007

    • Author(s)
      M. Shiga and M. Tachikawa
    • Journal Title

      Molecular Simulation 33

      Pages: 171-184

    • Related Report
      2007 Annual Research Report
    • Peer Reviewed
  • [Journal Article] "Review of Multi-component Molecular Orbital Theory" (Progress2007

    • Author(s)
      T. Udagawa and M. Tachikawa
    • Journal Title

      Quantum Chemistry Research, Ed. Erik O. Hoffman), NOVA Science Publishers

      Pages: 123-162

    • Related Report
      2007 Annual Research Report
  • [Journal Article] H/D isotope effect on porphine and porphycene molecules with multi-component hybrid density functional theory2006

    • Author(s)
      T.Udagawa and M.Tachikawa
    • Journal Title

      J.Chem.Phys 125

    • 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] Attosecond electron dynamics with linear combination of floating gaussian type basis function2006

    • Author(s)
      T.Kuchitsu, M.Tachikawa, and M.Shiga
    • Journal Title

      Chem.Phys.Lett 433

      Pages: 193-198

    • 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] H/D isotope effect on the dihydrogen bond of NH_4^+・・・BeH_2 by ab initio path integral molecular dynamics simulation2006

    • Author(s)
      A.Hayashi, M.Shiga, and M.Tachikawa
    • Journal Title

      J.Chem.Phys 125

    • 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] Electron-electron and electron-nucleus correlation effects on exponent values of Gaussian-type functions for quantum protons and deuterons2006

    • Author(s)
      T.Ishimoto, M.Tachikawa, and U.Nagashima
    • Journal Title

      J.Chem.Phys 125

    • 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] Geometric Isotope Effect of Various Intermolecular and Intramolecular C-H...O Hydrogen Bonds,Using the Multicomponent Molecular Orbital Method2006

    • Author(s)
      T.Udagawa, T.Ishimoto, H.Tokiwa, M.Tachikawa, and U.Nagashima
    • Journal Title

      J.Phys.Chem.A 110

      Pages: 7279-7285

    • 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] Analysis of exponent values in Gaussian-type functions for development of protonic and deuteronic basis functions2006

    • Author(s)
      T.Ishimoto, M.Tachikawa, and U.Nagashima
    • Journal Title

      Int.J.Quantum Chem 106

      Pages: 1465-1476

    • 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] Positron binding to alkali-metal hydrides:role of molecular vibrations2006

    • Author(s)
      F.A.Gianturco, J.Franz, R.J.Buenker, H.-P.Liebermann, L.Pichl, J.-M.Rost, M.Tachikawa, and M.Kimura
    • Journal Title

      Phys.Rev.A 73

    • 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] A fragment molecular-orbital-multicomponent molecular-orbital method for analyzing H/D isotope effects in large molecules2006

    • Author(s)
      T.Ishimoto, M.Tachikawa, and U.Nagashima
    • Journal Title

      J.Chem.Phys 124

    • 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] H/D isotope effect on porphine and porphycene molecules with multi-component hybrid density functional theory2006

    • Author(s)
      T. Udagawa, M. Tachikawa
    • Journal Title

      J. Chem. Phys. 125

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Attosecond electron dynamics with linear combination of floating gaussian type basis function2006

    • Author(s)
      T. Kuchitsu, M. Tachikawa, M. Shiga
    • Journal Title

      Chem. Phys. Lett 433

      Pages: 193-198

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] H/D isotope effect on the dihydrogen bond of NH_4^+…BeH_2 by ab initio path integral molecular dynamics simulation2006

    • Author(s)
      A. Hayashi, M. Shiga, M. Tachikawa
    • Journal Title

      J. Chem. Phys 125

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Electron-electron and electron-nucleus correlation effects on exponent values of Gaussian-type functions for quantum protons and deuterons2006

    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      J. Chem. Phys 125

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Geometric Isotope Effect of Various Intermolecular and Intramolecular C-H…O Hydrogen Bonds, Using the Multicomponent Molecular Orbital Method2006

    • Author(s)
      T. Udagawa, T. Ishimoto, H. Tokiwa, M. Tachikawa, U. Nagashima
    • Journal Title

      J. Phys. Chem. A 110

      Pages: 7279-7285

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Analysis of exponent values in Gaussian-type functions for development of protonic and deuteronic basis functions2006

    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      Int J. Quantum Chem 106

      Pages: 1465-1476

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] Positron binding to alkali-metal hydrides: role of molecular vibrations2006

    • Author(s)
      F. A. Gianturco; J. Franz, R. J. Buenker, H.-P. Liebermann, L. Pichl, J.-M. Rost, M. Tachikawa, M. Kimura
    • Journal Title

      Phys. Rev. A 73

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] A fragment molecular-orbital-multicomponent molecular-orbital method for analyzing H/D isotope effects in large molecules2006

    • Author(s)
      T. Ishimoto, M. Tachikawa, U. Nagashima
    • Journal Title

      J. Chem. Phys 124

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Journal Article] H/D isotope effect on porphine and porphycene molecules with multi-component hybrid density functional theory2006

    • Author(s)
      T.Udagawa, M.Tachikawa
    • Journal Title

      J.Chem.Phys. 125

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Attosecond electron dynamics with linear combination of floating gaussian type basis function2006

    • Author(s)
      T.Kuchitsu, M.Tachikawa, M.Shiga
    • Journal Title

      Chem.Phys.Lett. 433

      Pages: 193-198

    • Related Report
      2006 Annual Research Report
  • [Journal Article] H/D isotope effect on the dihydrogen bond of NH_4^+…BeH_2 by ab initio path integral molecular dynamics simulation2006

    • Author(s)
      A.Hayashi, M.Shiga, M.Tachikawa
    • Journal Title

      J.Chem.Phys. 125

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Geometric Isotope Effect of Various Intermolecular and Intramolecular C-H...O Hydrogen Bonds,Using the Multicomponent Molecular Orbital Method2006

    • Author(s)
      T.Udagawa, T.Ishimoto, H.Tokiwa, M.Tachikawa, U.Nagashima
    • Journal Title

      J.Phys.Chem.A 110

      Pages: 7279-7285

    • Related Report
      2006 Annual Research Report
  • [Journal Article] Analysis of exponent values in Gaussian-type functions for development of protonic and deuteronic basis functions2006

    • Author(s)
      T.Ishimoto, M.Tachikawa, U.Nagashima
    • Journal Title

      Int.J.Quantum Chem. 106

      Pages: 1465-1476

    • Related Report
      2006 Annual Research Report
  • [Journal Article] A fragment molecular-orbital-multicomponent molecular-orbital method for analyzing H/D isotope effects in large molecules2006

    • Author(s)
      T.Ishimoto, M.Tachikawa, U.Nagashima
    • Journal Title

      J.Chem.Phys. 124

    • Related Report
      2006 Annual Research Report
  • [Presentation] 電子-核相関評価のための新規相関汎関数の開発2008

    • Author(s)
      宇田川 太郎、常田 貴夫、立川 仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • 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] 第一原理量子モンテカルロ法による水素クラスターの研究2008

    • Author(s)
      北幸 海、前園 涼、立川 仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • 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] 経路積分法を用いた水クラスターイオンの温度依存性と同位体効果の解析2008

    • Author(s)
      鈴木 机倫、志賀 基之、立川 仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • 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] 多成分分子軌道法を用いた機能性分子の水素結合に関する理論的研究2008

    • Author(s)
      金子 真人、宇田川 太郎、立川 仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • 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] MALDIにおける分子イオン化過程に対する分子動力学シミュレーション2008

    • Author(s)
      畠山 允、立川 仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • 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] Ab initio経路積分分子動力学法を用いた電子スペクトルの解析2008

    • Author(s)
      杉本 昌崇、志賀 基之、立川 仁典
    • Organizer
      日本化学会第88春季年会
    • Place of Presentation
      立教大学・池袋キャンパス
    • 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] 電子-核相関評価のための新規相関汎関数の開発2008

    • Author(s)
      宇田川 太郎, 常田 貴夫, 立川 仁典
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • 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] 多成分量子モンテカルロ法による水素イオンクラスターの研究2008

    • Author(s)
      北幸 海, 前園 涼, 立川 仁典
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • 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] 古典的及び量子的な核の挙動を考慮した新規多成分量子波束法の開発2008

    • Author(s)
      奥田 順子, 朽津 敬史, 立川 仁典
    • Organizer
      日本物理学会第63回年次大会
    • Place of Presentation
      近畿大学
    • 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] Development of multi-component density functional theory2008

    • Author(s)
      T. Udagawa, T. Tsuneda, M. Tachikawa
    • Organizer
      88th. Chem. Soc. Jpn
    • Place of Presentation
      Ikebukuro, Rikkyo Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio quantum Monte Carlo study on hydrogen clusters2008

    • Author(s)
      Y. Kita, R. Maezono, M. Tachikawa
    • Organizer
      88th. Chem. Soc. Jpn
    • Place of Presentation
      Ikebukuro, Rikkyo Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Theoretical analysis of H/D isotope effects and temperature-dependency of charged water clusters by ab initio path-integral method2008

    • Author(s)
      K. Suzuki, M. Shiga, M. Tachikawa
    • Organizer
      88th. Chem. Soc. Jpn
    • Place of Presentation
      Ikebukuro, Rikkyo Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Theoretical analysis of hydrogen-bonds in functionalized molecules by multi-component molecular orbital method2008

    • Author(s)
      M. Kaneko, T. Udagawa, M. Tachikawa
    • Organizer
      88th. Chem. Soc. Jpn
    • Place of Presentation
      Ikebukuro, Rikkyo Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Molecular dynamics simulations of molecular ionization-process in MALDI2008

    • Author(s)
      M. Hatakeyama, M. Tachikawa
    • Organizer
      88th. Chem. Soc. Jpn
    • Place of Presentation
      Ikebukuro, Rikkyo Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Theoretical analysis of electronic spectrum by ab initio path-integral molecular dynamics method2008

    • Author(s)
      M. Sugimoto, M. Shiga, M. Tachikawa
    • Organizer
      88th. Chem. Soc. Jpn
    • Place of Presentation
      Ikebukuro, Rikkyo Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Development of multi-component density functional theory2008

    • Author(s)
      T. Udagawa, T. Tsuneda, M. Tachikawa
    • Organizer
      63th. Spring, Phys. Soc. Jpn
    • Place of Presentation
      Kinki Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Multi-component quantum Monte Carlo study on charged-hydrogen clusters2008

    • Author(s)
      Y. Kita, R. Maezono, M. Tachikawa
    • Organizer
      63th. Spring, Phys. Soc. Jpn
    • Place of Presentation
      Kinki Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Development of multi-component quantum wave-packet with classical /quantum nuclear dynamics2008

    • Author(s)
      J. Okuda, T. Kuchitsu, M. Tachikawa
    • Organizer
      63th. Spring, Phys. Soc. Jpn
    • Place of Presentation
      Kinki Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 経路積分法を用いた水和イオンクラスターの解析2007

    • Author(s)
      鈴木 机倫, 志賀 基之, 立川 仁典
    • Organizer
      第1回分子科学討論会
    • Place of Presentation
      東北大学川内北キャンパス
    • 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] 核-電子相関評価のための新しい相関汎関数の開発2007

    • Author(s)
      宇田川 太郎, 常田 貴夫, 立川 仁典
    • Organizer
      第1回分子科学討論会
    • Place of Presentation
      東北大学川内北キャンパス
    • 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] 多成分量子モンテカルロ法による多原子分子への陽電子吸着に関する理論的研究2007

    • Author(s)
      北幸 海, 前園 涼, 立川 仁典
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学
    • 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] 核の量子効果が水素イオンクラスターに与える影響の考察2007

    • Author(s)
      杉本 昌崇, 志賀 基之, 立川 仁典
    • Organizer
      日本物理学会第62回年次大会
    • Place of Presentation
      北海道大学
    • 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] Development of the Multi-component Density Functional Theory2007

    • Author(s)
      Taro Udagawa, Takao Tsuneda, Masanori Tachikawa
    • Organizer
      The 3rd Asian Pacific Conference on Theoretical & Computatinal Chemistry(APCTCIII)
    • Place of Presentation
      Beijing
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Temperature and isotope effects on hydroxylated water clusters with path integral molecular dynamics2007

    • Author(s)
      Kimichi Suzuki, Motoyuki Shiga, Masanori Tachikawa
    • Organizer
      The 3rd Asian Pacific Conference on Theoretical & Computatinal Chemistry(APCTCIII)
    • Place of Presentation
      Beijing
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Temperature and isotope effcts on hydroxylated water clusters with path integral molecular dynamics2007

    • Author(s)
      Kimichi Suzuki, Motoyuki Shiga and Masanori Tachikawa
    • Organizer
      The 1st International Symposium on Molecular Theory for Real'Systems
    • Place of Presentation
      京都大学桂キャンパス
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 核・電子の量子効果を考慮した多成分密度汎関数理論の開発2007

    • Author(s)
      宇田川 太郎、立川 仁典
    • Organizer
      第10回理論化学討論会
    • Place of Presentation
      名古屋大学野依記念学術交流館
    • 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] 核の量子効果が水素イオンクラスターに与える影響の考察2007

    • Author(s)
      杉本 昌崇、林愛 子、志賀 基之、立川 仁典
    • Organizer
      日本化学会第87春季年会
    • Place of Presentation
      関西学院大学
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] アミノ酸およびペプチドのプロトン親和性に対する理論的研究2007

    • Author(s)
      畠山 允、立川 仁典
    • Organizer
      日本化学会第87春季年会
    • Place of Presentation
      関西学院大学
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 第一原理量子モンテカルロ法による多原子分子への陽電子吸着に関する理論的研究2007

    • Author(s)
      北幸 海、前園 涼、立川 仁典
    • Organizer
      日本化学会第87春季年会
    • Place of Presentation
      関西学院大学
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Theoretical analysis of hydrated ion clusters by ab initio path-integral molecular dynamics method2007

    • Author(s)
      K. Suzuki, M. Shiga, M. Tachikawa
    • Organizer
      1st. Jpn. Soc. Mol. Sci
    • Place of Presentation
      Tohoku Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Development of multi-component density functional theory2007

    • Author(s)
      T. Udagawa, T. Tsuneda, M. Tachikawa
    • Organizer
      1st. Jpn. Soc. Mol. Sci
    • Place of Presentation
      Tohoku Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab Initio Quantum Monte Carlo Study onthe Positron Adsorption into Polyatomic Molecules2007

    • Author(s)
      Y. Kita, R. Maezono, M. Tachikawa
    • Organizer
      62th. Autum. Phys. Soc. Jpn
    • Place of Presentation
      Hokkaido Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Theoretical analysis of nuclear quantum effects on charged hydrogen clusters by ab initio path-integral molecular dynamics method2007

    • Author(s)
      M. Sugimoto, M. Shiga, M. Tachikawa
    • Organizer
      62th. Autum. Phys. Soc. Jpn
    • Place of Presentation
      Hokkaido Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Development of the Multi-component Density Functional Theory2007

    • Author(s)
      Taro, Udagawa, Takao, Tsuneda, Masanori, Tachikawa
    • Organizer
      The 3rd Asian Pacific Conference on ' Theoretical & Computatinal Chemistry (APCTC III)
    • Place of Presentation
      Beijing
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Temperature and isotope effects on hydroxylated water clusters with path integral molecular dynamics2007

    • Author(s)
      Kimichi, Suzuki, Motoyuki, Shiga, Masanori, Tachikawa
    • Organizer
      The 3rd Asian Pacific Conference on Theoretical & Computatinal Chemistry(APCTC III)
    • Place of Presentation
      Beijing
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Temperature and isotope effcts on hydroxylated water clusters with path integral molecular dynamics2007

    • Author(s)
      Kimichi, Suzuki, Motoyuki, Shiga, Masanori, Tachikawa
    • Organizer
      The 1st International Symposium on Molecular Theory for Real Systems
    • Place of Presentation
      Kyoto Uni.
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Development of the Multi-component Density Functional Theory2007

    • Author(s)
      T. Udagawa, M. Tachikawa
    • Organizer
      10th Theoretical Chemistry Symposium
    • Place of Presentation
      Nagoya Uni.
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Theoretical analysis of nuclear quantum effects on charged hydrogen clusters by ab initio path-integral molecular dynamics method2007

    • Author(s)
      M. Sugimoto、, A. Hayashi、, M. Shiga、, M. Tachikawa
    • Organizer
      87th. Chem. Soc. Jpn
    • Place of Presentation
      Kwansei Gakuin Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Theoretical analysis on the proton affinity of animo-acids and peptides2007

    • Author(s)
      M. Hatakeyama, M. Tachikawa
    • Organizer
      87th. Chem. Soc. Jpn
    • Place of Presentation
      Kwansei Gakuin Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Quantum Monte Carlo study on positron adsorption in polyatomic molecule2007

    • Author(s)
      Y. Kita, R. Maezono、, M. Tachikawa
    • Organizer
      87th. Chem. Soc. Jpn
    • Place of Presentation
      Kwansei Gakuin Uni
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Development of the Multi-component Density Functional Theory2007

    • Author(s)
      Taro Udagawa, Takao Tsuneda, Masanori Tachikawa
    • Organizer
      The 3rd Asian Pacific Conference on Theoretical & Computatinal Chemistry(APCTC III)
    • Place of Presentation
      Beijing
    • Related Report
      2007 Annual Research Report
  • [Presentation] Temperature and isotope effects on hydroxylated water clusters with pathintegral molecular dynamics2007

    • Author(s)
      Kimichi Suzuki, Motoyuki Shiga, Masanori Tachikawa
    • Organizer
      The 3rd Asian Pacific Conference on Theoretical & Computatinal Chemistry(APCTC III)
    • Place of Presentation
      Beijing
    • Related Report
      2007 Annual Research Report
  • [Presentation] Temperature and isotope effcts on hydroxylated water clusters with pathintegral molecular dynamics2007

    • Author(s)
      Kimichi Suzuki, Motoyuki Shiga and Masanori Tachikawa
    • Organizer
      The 1st International Symposium on Molecular Theory for Real Systems
    • Place of Presentation
      京都大学桂キャンパス
    • Related Report
      2007 Annual Research Report
  • [Presentation] Ab initio Molecular Orbital Study on the Positronic Compounds2006

    • Author(s)
      Masanori Tachikawa, Yukiumi Kita, and Ryo Maezono
    • Organizer
      International Conference on Quantum Simulators and Design 2006
    • Place of Presentation
      広島大学
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab intio Quamtum Monte Carlo Study on the Positronic Compounds2006

    • Author(s)
      Yukiumi Kita, Masanori Tachikawa, and Ryo Maezono
    • Organizer
      International Conference on Quantum Simulators and Design 2006
    • Place of Presentation
      広島大学
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Isotope effect on hydrogen bonds in charged cluster complexes by path integral molecular dynamics method2006

    • Author(s)
      Masanori Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete,Greece
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] H/D isotope effect on the lithium bonded cluster by ab initio path integral molecular dynamics simulation2006

    • Author(s)
      Aiko Hayashi, Motoyuki Shiga, and Masanori Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete,Greece
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Development of multi-component density functional theory(MC_DFT)2006

    • Author(s)
      Taro Udagawa, Masanori Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete,Greece
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Multi-Component Quantum Monte Carlo Study on the Positron-Molecular Compounds2006

    • Author(s)
      Yukiumi Kita, Ryo Maezono, and Masanori Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete,Greece
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] ab initio経路積分法を用いた水素イオンクラスターの理論的解析2006

    • Author(s)
      杉本 昌崇, 林 愛子, 石橋 宏章, 志賀 基之, 立川 仁典
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 酢酸多量体の分子間水素結合における幾何学的同位体効果に関する理論的研究2006

    • Author(s)
      金子 真人, 宇田川 太郎, 立川 仁典
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 気相中のグアニン異性体のダイマー形成に関する理論的解析2006

    • Author(s)
      高橋 研志, 三枝 洋之, 立川 仁典
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 場の中に置かれたフォトクロミック分子のダイナミクス2006

    • Author(s)
      藤生 泰山, 横島 智, 立川 仁典, 沈 君偉, Gao Qi, 中村 振一郎, 深港 豪, 入江 正浩
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio量子モンテカルロ法を用いたポルフィリン金属錯体の理論的研究2006

    • Author(s)
      小関 準、前園 涼、立川 仁典
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio経路積分法によるリチウム結合クラスターおよびその同位体効果の解析2006

    • Author(s)
      林 愛子, 志賀 基之, 立川 仁典
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] 第一原理量子モンテカルロ法による陽電子化合物の理論的解析2006

    • Author(s)
      北幸 海, 前園 涼, 立川 仁典
    • Organizer
      分子構造総合討論会2006
    • Place of Presentation
      静岡
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation2006

    • Author(s)
      Aiko Hayashi, Motoyuki Shiga, and Masanori Tachikawa
    • Organizer
      Symposium on Progress and Future Prospects in Molecular Dynamics Simulation-ln Memory of Professor Shuichi Nose
    • Place of Presentation
      日吉、神奈川
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Isotope effect on hydrogen bonds in charged cluster complexes by path integral molecular dynamics method2006

    • Author(s)
      Masanori TACHIKAWA
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      京都
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio quantum Monte Carlo calculation of the positron molecular compounds2006

    • Author(s)
      Yukiumi Kita, Ryo Maezono, Masanori Tachikawa
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      京都
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Development of multi-component density functional theory2006

    • Author(s)
      Taro Udagawa, Masanori Tachikawa
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      京都
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio Molecular Orbital Study on the Positronic Compounds2006

    • Author(s)
      Masanori, Tachikawa, Yukiumi, Kita, Ryo, Maezono
    • Organizer
      International Conibrence on Quantum Simulators and Design 2006
    • Place of Presentation
      Hiroshima Uni.
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio Quantum Monte Carlo Study on the Positronic Compounds2006

    • Author(s)
      Yukiumi, Kita, Masanori, Tachikawa, Ryo, Maezono
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete, Greece
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Isotope effect on hydrogen bonds in charged cluster complexes by path integral molecular dynamics method2006

    • Author(s)
      Masanori, Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete, Greece
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] H/D isotope effect on the lithium bonded cluster by ab initio path integral molecular dynamics simulation2006

    • Author(s)
      Aiko, Hayashi, Motoyuki, Shiga, Masanori, Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete, Greece
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Development of multi-component density functional theory (MC_DFT)2006

    • Author(s)
      Taro, Udagawa, Masanori, Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete, Greece
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Multi-Component Quantum Monte Carlo Study on the Positron-Molecular Compounds2006

    • Author(s)
      Yukiumi, Kita, Ryo, Maezono, Masanori, Tachikawa
    • Organizer
      International Conference of Computational Methods in Sciences and Engineering 2006
    • Place of Presentation
      Crete, Greece
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Theoretical analysis of hydrated ion clusters by ab initio path-integral molecular dynamics method2006

    • Author(s)
      M. Sugimoto, A. Hayashi, H. Ishibashi, M. Shiga, M. Tachikawa
    • Organizer
      Jpn. Soc. Mol Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Theoretical analysis of geometorical isotope effects in intermolecular hydrogen bonds in acetic acid multimers2006

    • Author(s)
      M. Kaneko, T., Udagawa, M., Tachikawa
    • Organizer
      Jpn. Soc. Wol. Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Theoretical analysis of the dimer-formation of guanine isomers in vacuum2006

    • Author(s)
      K., Takahashi, H., Saegusa, M., Tachikawa
    • Organizer
      Jpn. Soc. Mol Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Molecular dynamics of photochromic molecules in molecular field2006

    • Author(s)
      Y., Fujiu, S., Yokojima, M., Tachikawa, Jun-Wei Shen, Gao Qi, S., Nakamura, T., Fukaminato, M., Irie
    • Organizer
      Jpn. Soc. Mol Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio quantum Monte Carlo study on porphyrine-metal complex2006

    • Author(s)
      J., Koseki, R., Maezono, M., Tachikawa
    • Organizer
      Jpn. Soc. Mol Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Theoretical analysis of geometorical isotope effects in the lithium-bonded cluster by ab initio path-integral molecular dynamics method2006

    • Author(s)
      A., Hayashi, M., Shiga, M., Tachikawa
    • Organizer
      Jpn. Soc. MA Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio quantum-Monte Carlo study on positronic compounds2006

    • Author(s)
      Y., Kita, R., Maezono, M., Tachikawa
    • Organizer
      Jpn. Soc. MoL Struc.2006
    • Place of Presentation
      Shizuoka
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] H/D isotope effect on the dihydrogen bond by ab initio path integral molecular dynamics simulation2006

    • Author(s)
      Aiko, Hayashi, Motoyuki, Shiga, Masanori, Tachikawa
    • Organizer
      Symposium on Progress and Future Prospects in Molecular Dynamics Simulation -In Memory of Professor Shuichi Nose-
    • Place of Presentation
      Hiyoshi
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Isotope effect on hydrogen bonds in charged cluster complexes by path integral molecular dynamics method2006

    • Author(s)
      Masanori, TACHIKAWA
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      Kyoto
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Ab initio quantum Monte Carlo calculation of the positron molecular compounds2006

    • Author(s)
      Yukiumi, Kita, Ryo, Maezono, Masanori, Tachikawa
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      Kyoto
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Presentation] Development of multi-component density functional theory2006

    • Author(s)
      Taro, Udagawa, Masanori, Tachikawa
    • Organizer
      XIIth International Congress of Quantum Chemistry
    • Place of Presentation
      Kyoto
    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Book] Review of Multi-component Molecular Orbital Theory(Progress in Quantum Chemistry Research, Ed.Erik O.Hoffman)2007

    • Author(s)
      T.Udagawa and M.Tachikawa
    • Publisher
      NOVA Science Publishers
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Book] 「陽電子の分子への付着過程:PET(陽電子断層撮影法)の基礎として」日本物理学会誌, vol.622007

    • Author(s)
      立川 仁典, 季村 峯生, L.Pichl
    • Publisher
      日本物理学会
    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2007 Final Research Report Summary
  • [Book] 「陽電子の分子への付着過程:PET(陽電子断層撮影法)の基礎として」日本物理学会誌,2007

    • Author(s)
      立川仁典, 季村峯生, L. Pichl
    • Publisher
      日本物理学会
    • Related Report
      2007 Annual Research Report
  • [Remarks] 「研究成果報告書概要(和文)」より

    • URL

      http://www-user.yokohama-cu.ac.jp/%7etachi/html/Research/Publication/publication.html

    • Related Report
      2007 Final Research Report Summary
  • [Remarks] 「研究成果報告書概要(和文)」より

    • URL

      http://www-user.yokohama-cu.ac.jp/%7etachi/html/f_Research.htm

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

    • URL

      http://www-user.yokohama-cu.ac.jp/%7etachi/html/Research/Publication/publication.html

    • Related Report
      2007 Annual Research Report
  • [Remarks]

    • URL

      http://www-user.yokohama-cu.ac.jp/%7etachi/html/f_Research.htm

    • Related Report
      2007 Annual Research Report

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Published: 2006-04-01   Modified: 2016-04-21  

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