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Development and Application of Electron Correlation Theory Suitable for Molecular Interaction Study

Research Project

Project/Area Number 23550031
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionKeio University (2012-2013)
Toyota Physical & Chemical Research Institute (2011)

Principal Investigator

IWATA Suehiro  慶應義塾大学, 理工学部, 教授 (20087505)

Co-Investigator(Kenkyū-buntansha) MATSUZAWA Hidenori  千葉工業大学, 工学部, 教授 (30260847)
YABUSHITA Satoshi  慶應義塾大学, 理工学部, 教授 (50210315)
Project Period (FY) 2011 – 2013
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2013: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2012: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2011: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Keywords分子間相互作用 / 量子化学計算 / 分子軌道理論 / 水クラスター / 電荷移動相互作用 / 分散相互作用 / 気体関数欠損誤差 / 水素結合 / 基底関数欠損誤差 / スピン軌道相互作用 / 量子化学理論 / 水素化ホウ素リチウム / 水素貯蔵化合物
Research Abstract

The perturbation theory based on the Locally Projected Molecular Orbitals (LPMO PT) was developed to study the weak non-covalent molecular interaction. The LPMO PT successfully avoids the basis set superposition error (BSSE) by removing the orbital basis and configuration inconsistencies. Using the openMP, the time-consuming parts of the codes were parallelized, and the latest version of the code enables us to efficiently compute the binding energy of (H2O)25 with the aug-cc-pVDZ basis set. The calculated relative binding energies of the isomers of (H2O)n (n=6, 8, 13, 20 and 25) agree with those calculated with the more sophisticated and computation-demanding methods. One of the advantages of the LPMO PT is that the energy contribution from the charge-transfer and dispersion terms can be evaluated for every pair of the molecules in the large size of molecules. By utilizing these terms, the hydrogen bonded networks in water clusters are analyzed.

Report

(4 results)
  • 2013 Annual Research Report   Final Research Report ( PDF )
  • 2012 Research-status Report
  • 2011 Research-status Report
  • Research Products

    (83 results)

All 2014 2013 2012 2011 2010 Other

All Journal Article (16 results) (of which Peer Reviewed: 15 results) Presentation (63 results) (of which Invited: 2 results) Remarks (4 results)

  • [Journal Article] Quantum Chemical Studies of M(BH_4)_n and M(AlH_4)_n , M=Li and Na2014

    • Author(s)
      Yumie Kawasaki, Chiaki Ishibashi, Suehiro Iwata, Hidenori Matsuzawa
    • Journal Title

      Comput. Theor. Chem

      Volume: (accepted)

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Analysis of hydrogen bond energies and hydrogen bonded net- works in water clusters (H_2O)_n , n ≦ 25. Im- portance of cooperation of charge-transfer and dispersion terms2014

    • Author(s)
      Suehiro Iwata
    • Journal Title

      Phys. Chem. Chem. Phys

      Volume: (in press) Issue: 23 Pages: 11310-11317

    • DOI

      10.1039/c4cp01204f

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Atsushi Nakajima , Formation and Electronic Structures of Organoeuropium Sandwich Nanowires2014

    • Author(s)
      Natsuki Hosoya, Ryuta Takegami, Jun-ichi Suzumura, Keizo Yada, Ken Miyajima, Masaaki Mitsui, Mark B. Knickelbein, Satoshi Yabushita
    • Journal Title

      J. Phys. Chem. A

      Volume: 118 Issue: 37 Pages: 8298-8308

    • DOI

      10.1021/jp5011007

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Investigation of the Electronic Structures of Organolanthanide Sandwitch Complex Anions by Photoelec- tron Spectroscopy2014

    • Author(s)
      Natsuki Hosoya, Keizo Yada, Tomohide Masuda, Erika Nakajo, Satoshi Yabushita, Atsushi Nakajima
    • Journal Title

      J.Phys. Chem. A

      Volume: 118 Issue: 17 Pages: 3051-3060

    • DOI

      10.1021/jp411660e

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study of electronic excited states and the fluorescence spectra of squaraine in solutions2014

    • Author(s)
      Hitoshi Ozawa, Kazunori Yashiro, Takuma Yamamoto, Satoshi Yabushita
    • Journal Title

      Journal of Solution Chemistry

      Volume: (in press)

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] 直接スピン軌道CI法における群論の利用2014

    • Author(s)
      藪下聡
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 13 Pages: 43-49

    • NAID

      130003391630

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study on the photofragment branching ratios and anisotropy parameters of Icl in the second absorption band2013

    • Author(s)
      Takahide Matsuoka and Satoshi Yabushita
    • Journal Title

      Chemical Physics Letters

      Volume: 504(4-6) Pages: 193-198

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Cooperative roles of charge-transfer and dispersion terms in hydrogen-bond networks of (H2O)n, n=6, 11 and 162013

    • Author(s)
      Suehiro Iwata, Pradipta Bandyopadhyay, Sotiris S. Xantheas
    • Journal Title

      J. Physical Chemistry, A

      Volume: 117 Issue: 30 Pages: 6641-6651

    • DOI

      10.1021/jp403837z

    • Related Report
      2013 Annual Research Report 2013 Final Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical study on the photofragment branching ratios and anisotropy parameters of ICl in the second absorption band2013

    • Author(s)
      Takahide Matsuoka and Satoshi Yabushita
    • Journal Title

      Chemical Physics Letters

      Volume: 504 Issue: 4-6 Pages: 193-198

    • DOI

      10.1016/j.cplett.2011.01.077

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Theoretical Study on Angular Momentum Polarization Parameters, Branching Ratios, and Anisotropy Parameters of Chlorine Atoms from Photodissociation of Iodine Monochloride2012

    • Author(s)
      Takahide Matsuoka, Sayo Oonishi and Satoshi Yabushita
    • Journal Title

      International Journal of Quantum Chemistry

      Volume: (in press) Issue: 3 Pages: 375-381

    • DOI

      10.1002/qua.24203

    • Related Report
      2013 Final Research Report 2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Theoretical Design of a Fluorene-Based Light-Driven Molecular Rotary Motor with Constant Rotation2012

    • Author(s)
      Yoshiaki Amatatsu
    • Journal Title

      Journal of Physical Chemistry A

      Volume: 116 Issue: 41 Pages: 10182-10193

    • DOI

      10.1021/jp306416x

    • Related Report
      2013 Final Research Report 2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Energy analysis of weak electron- donor- acceptor complexes and water clusters with the perturbation theory based on the locally projected molecular orbitals: charge-transfer and dispersion terms2012

    • Author(s)
      Suehiro Iwata
    • Journal Title

      Physical Chemistry and Chemical Physics

      Volume: 14 Issue: 21 Pages: 7787-7794

    • DOI

      10.1039/c2cp40217c

    • Related Report
      2013 Final Research Report 2012 Research-status Report 2011 Research-status Report
    • Peer Reviewed
  • [Journal Article] Application of the dispersion energy correction to the third order single excitation perturbation theory based on the locally projected molecular orbitals: weak electron-donor-acceptor complexes and water clusters2012

    • Author(s)
      Suehiro Iwata
    • Journal Title

      豊田研究報告

      Volume: 65 Pages: 1-8

    • NAID

      40019352473

    • Related Report
      2012 Research-status Report
  • [Journal Article] Dispersion Correction Energy Based on Locally Projected Molecular Orbitals2011

    • Author(s)
      Suehiro Iwata
    • Journal Title

      J. Chem. Phys

      Volume: 135 Issue: 9 Pages: 94101-94101

    • DOI

      10.1063/1.3629777

    • Related Report
      2013 Final Research Report 2011 Research-status Report
    • Peer Reviewed
  • [Journal Article] Ab initio Studies of Aro- matic Excimers with Multiconfigurational Quasi- degenerated Perturbation Theory2011

    • Author(s)
      Soichi Shirai, Suehiro Iwata, Takao Tani, Shinji Inagaki
    • Journal Title

      J.Phys.Chem. A

      Volume: 115 Issue: 26 Pages: 7687-7699

    • DOI

      10.1021/jp201130k

    • Related Report
      2013 Final Research Report 2011 Research-status Report
    • Peer Reviewed
  • [Journal Article] Absolutely local occupied and excited molecular orbitals in the 3rd order single excitation perturbation theory for molecular interaction2010

    • Author(s)
      Suehiro Iwata
    • Journal Title

      J. Phys. Chem. A

      Volume: 114 Issue: 33 Pages: 8697-8704

    • DOI

      10.1021/jp101483t

    • Related Report
      2013 Final Research Report
    • Peer Reviewed
  • [Presentation] Cooperative Roles of Charge-Transfer and Dispersion Terms in Hydrogen Bonds of Water Clusters2013

    • Author(s)
      Iwata, Suehiro
    • Organizer
      5th Japan-Czech-Slovakia International Sym- posium on Theoretical Chemistry
    • Place of Presentation
      Nara
    • Related Report
      2013 Final Research Report
  • [Presentation] Quantum interference effect observed in the angular momentum polarization and the branching ratio of photofragments of simple molecules2013

    • Author(s)
      Matsuoka, Takahide; Ikezaki, Tomoya; Ohta, Yusuke; Yabushita, Satoshi
    • Organizer
      5th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry
    • Place of Presentation
      Nara
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
  • [Presentation] 水分子クラスター(n≦25)の結合エネルギーと水素結合ネットワークの解析2013

    • Author(s)
      岩田末廣
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都
    • Related Report
      2013 Final Research Report
  • [Presentation] 量子論と半古典論による ICl 分子の光解離過程における量子干渉効果2013

    • Author(s)
      松岡貴英, 藪下聡
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都
    • Related Report
      2013 Final Research Report
  • [Presentation] ICN 分子の光解離生成物 I+CN 間の相互作用ポテンシャルに関する理論的研究2013

    • Author(s)
      池崎 智哉, 太田悠介, 藪下 聡
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都
    • Related Report
      2013 Final Research Report
  • [Presentation] 量子化学計算によるスクアレン分子の無輻射遷移過程の研究2013

    • Author(s)
      小澤仁嗣, 八代和徳, 山本拓磨, 藪下聡
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都
    • Related Report
      2013 Final Research Report
  • [Presentation] ランタノイド-シクロオクタテトラエン負イオン錯体の脱離エネルギーにおけるランタノイド依存性2013

    • Author(s)
      中條恵理華, 増田友秀, 藪下聡
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都
    • Related Report
      2013 Final Research Report
  • [Presentation] ヨウ化物負イオン錯体の幾何構造と励起状態に関する理論的研究2013

    • Author(s)
      得丸 暁史, 今井 章裕, 藪下 聡
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都
    • Related Report
      2013 Final Research Report
  • [Presentation] (MBH_4)_nおよび(MAlH_4)_n (M=Li, Na, n=1 - 6)クラスターの構造と電子状態に関する理論研究2013

    • Author(s)
      松澤秀則, 川崎夕美絵, 岩田末廣
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都
    • Related Report
      2013 Final Research Report
  • [Presentation] Theoretical study on the absorption and emission spectra of squaraine molecule in solvents2013

    • Author(s)
      Ozawa, Hitoshi; Yashiro, Kazunori; Yamamoto, Takuma; Yabushita, Satoshi
    • Organizer
      33rd International Conference on Solution Chemistry
    • Place of Presentation
      Kyoto
    • Related Report
      2013 Annual Research Report 2013 Final Research Report
  • [Presentation] BSSE-free procedure with the dispersion terms based on local- ly-projected MO perturbation expansion theory; water clusters and elec- tron-donor-acceptor complexes2013

    • Author(s)
      Iwata, Suehiro
    • Organizer
      7th Molec- ular Quantum Mechanics
    • Place of Presentation
      Lugano
    • Related Report
      2013 Final Research Report
  • [Presentation] 水クラスター (H_2O)_n (n ≦ 16) の水素結合ネットワーク内の水分子のタイプと分散項・電荷移動項の相関2013

    • Author(s)
      岩田末廣
    • Organizer
      第16回理論化学討論会
    • Place of Presentation
      福岡
    • Related Report
      2013 Final Research Report
  • [Presentation] F - (H_2O)_n および Cl - (H_2O)_n ( n=1 - 7 )クラスターの水素結合における電荷移動項と分散項の関係2013

    • Author(s)
      石橋千晶, 岩田末廣, 尾上薫, 松澤秀則
    • Organizer
      第16回理論化学討論会
    • Place of Presentation
      福岡
    • Related Report
      2013 Final Research Report
  • [Presentation] Ln(COT)_2 -錯体( Ln=La~Lu )の電子状態に関する理論的研究2013

    • Author(s)
      中條恵理華, 増田友秀, 藪下聡
    • Organizer
      第16回理論化学討論会
    • Place of Presentation
      福岡
    • Related Report
      2013 Final Research Report
  • [Presentation] 半古典論による ICl 分子の光解離過程における量子干渉効果の評価2013

    • Author(s)
      松岡貴英, 藪下聡
    • Organizer
      第16回理論化学討論会
    • Place of Presentation
      福岡
    • Related Report
      2013 Final Research Report
  • [Presentation] ICl 分子の光解離過程における量子干渉効果2013

    • Author(s)
      松岡貴英, 藪下聡
    • Organizer
      日本化学会第93春季年会
    • Place of Presentation
      滋賀県草津
    • Related Report
      2013 Final Research Report
  • [Presentation] Efficient BSSE-free Molcular Orbital Theory with Dispersion Correction2013

    • Author(s)
      Iwata, Suehiro
    • Organizer
      International Workshop on Theoretical and Computational Chemistry
    • Place of Presentation
      Shanghai, China
    • Related Report
      2013 Final Research Report
  • [Presentation] 水クラスター(H2O)n (n≦16)の水素結合ネットワーク内の水分子のタイプと分散項・電荷移動項の相関2013

    • Author(s)
      岩田末廣
    • Organizer
      第16回理論化学討論会
    • Place of Presentation
      福岡
    • Related Report
      2013 Annual Research Report
  • [Presentation] BSSE-free procedure with dispersion terms based on locally-projected MO perturbation expansion theory: water clusters and electron-donor-acceptor complexes2013

    • Author(s)
      Iwata, Suehiro
    • Organizer
      7th Molecular Quantum Mechanics
    • Place of Presentation
      Lugano, Switzerland
    • Related Report
      2013 Annual Research Report
  • [Presentation] 水分子クラスター(n≦25)の結合エネルギーと水素結合ネットワークの解析2013

    • Author(s)
      岩田末廣
    • Organizer
      第7回 分子科学学会
    • Place of Presentation
      京都
    • Related Report
      2013 Annual Research Report
  • [Presentation] Cooperative Roles of Charge-Transfer and Dispersion Terms in Hydrogen Bonds of Water Clusters2013

    • Author(s)
      Iwata, Suehiro
    • Organizer
      5th Japan-Czech-Slovakia International Symposium on Theoretical Chemistry
    • Place of Presentation
      Nara
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Presentation] F(H2O)n-およびCl(H2O)n-(n=1-7)クラスターの水素結合における電荷移動項と分散項の関係2013

    • Author(s)
      石橋千晶、岩田末廣、尾上薫、松澤秀則
    • Organizer
      第16回理論化学討論会
    • Place of Presentation
      福岡
    • Related Report
      2013 Annual Research Report
  • [Presentation] (MBH4)nおよび(MAlH4)n(M=Li, Na; n=1~6)クラスターの構造と電子状態に関する理論研究2013

    • Author(s)
      松澤秀則、川崎夕美絵、岩田末廣
    • Organizer
      第7回 分子科学学会
    • Place of Presentation
      京都
    • Related Report
      2013 Annual Research Report
  • [Presentation] 半古典論によるICl分子の光解離過程における量子干渉効果の評価2013

    • Author(s)
      松岡貴英,藪下聡
    • Organizer
      第16回理論化学討論会
    • Place of Presentation
      福岡
    • Related Report
      2013 Annual Research Report
  • [Presentation] Ln(COT)2- 錯体(Ln=La~Lu)の電子状態に関する理論的研究2013

    • Author(s)
      中條恵理華、増田友秀、藪下聡
    • Organizer
      第16回理論化学討論会
    • Place of Presentation
      福岡
    • Related Report
      2013 Annual Research Report
  • [Presentation] 量子論と半古典論によるICl分子の光解離過程における量子干渉効果2013

    • Author(s)
      松岡貴英,藪下聡
    • Organizer
      第7回 分子科学学会
    • Place of Presentation
      京都
    • Related Report
      2013 Annual Research Report
  • [Presentation] ICN分子の光解離生成物I+CN間の相互作用ポテンシャルに関する理論的研究2013

    • Author(s)
      池崎 智哉, 太田悠介、藪下 聡
    • Organizer
      第7回 分子科学学会
    • Place of Presentation
      京都
    • Related Report
      2013 Annual Research Report
  • [Presentation] 量子化学計算によるスクアレン分子の無輻射遷移過程の研究2013

    • Author(s)
      小澤仁嗣,八代和徳,山本拓磨,藪下聡
    • Organizer
      第7回 分子科学学会
    • Place of Presentation
      京都
    • Related Report
      2013 Annual Research Report
  • [Presentation] ランタノイド-シクロオクタテトラエン負イオン錯体の脱離エネルギーにおけるランタノイド依存性2013

    • Author(s)
      中條恵理華、増田友秀、藪下聡
    • Organizer
      第7回 分子科学学会
    • Place of Presentation
      京都
    • Related Report
      2013 Annual Research Report
  • [Presentation] ヨウ化物負イオン錯体の幾何構造と励起状態に関する理論的研究2013

    • Author(s)
      得丸 暁史、今井 章裕、藪下 聡
    • Organizer
      第7回 分子科学学会
    • Place of Presentation
      京都
    • Related Report
      2013 Annual Research Report
  • [Presentation] Efficient BSSE-free Molecular Orbital Theory with Dispersion Correction2013

    • Author(s)
      Suehiro Iwata
    • Organizer
      International Workshop on Theoretical and Computational Chemistry
    • Place of Presentation
      Shanghai, China
    • Related Report
      2012 Research-status Report
    • Invited
  • [Presentation] ICl分子の光解離過程における量子干渉効果2013

    • Author(s)
      松岡貴英、藪下聡
    • Organizer
      日本化学会第93春季年会
    • Place of Presentation
      滋賀県草津
    • Related Report
      2012 Research-status Report
  • [Presentation] 局所射影分子軌道摂動法による分散項計算の評価2012

    • Author(s)
      岩田末廣
    • Organizer
      日本化学会第92春期年会
    • Place of Presentation
      横浜
    • Year and Date
      2012-03-25
    • Related Report
      2013 Final Research Report
  • [Presentation] Molecular interaction studied with the perturbation theory based on the locally projected molecula orbitals2012

    • Author(s)
      Iwata, Suehiro
    • Organizer
      Theory and Applications of Computational Chemistry (TACC2012)
    • Place of Presentation
      Pavia, Italy
    • Related Report
      2013 Final Research Report 2012 Research-status Report
  • [Presentation] Theoretical study on the geometric and electronic structures of the [Nan(AlH4)m] (n, m=1 - 4)2012

    • Author(s)
      Kawasaki, Yumie; Iwata, Suehiro; Matsuzawa. Hidenori
    • Organizer
      Theory and Applications of Computational Chemistry (TACC2012)
    • Place of Presentation
      Pavia, Italy
    • Related Report
      2013 Final Research Report
  • [Presentation] 分子錯体形成における電荷移動項と分散項の競合共同効果2012

    • Author(s)
      岩田末廣
    • Organizer
      第6回分子科学討論会
    • Place of Presentation
      東京
    • Related Report
      2013 Final Research Report
  • [Presentation] ICl 分子の光解離過程におけるベクトル相関に関する理論的研究2012

    • Author(s)
      松岡貴英, 藪下聡
    • Organizer
      第6回分子科学討論会
    • Place of Presentation
      東京
    • Related Report
      2013 Final Research Report
  • [Presentation] Charge-Transfer and Dispersion Energies in Water Clusters2012

    • Author(s)
      Iwata, Suehiro; Bandyopadyay, Pradipta; Xantheas, Sotiris S
    • Organizer
      International Congress of Quantum Chemistry
    • Place of Presentation
      Boulder, USA
    • Related Report
      2013 Final Research Report 2012 Research-status Report
  • [Presentation] The analysis of hydrogen bonding networks in several isomers of (H_2O)_11 by the charge-transfer and dispersion energies2012

    • Author(s)
      Iwata, Suehiro; Bandyopadyay, Pradipta; Xantheas, Sotiris S
    • Organizer
      第15回理論化学討論会
    • Place of Presentation
      仙台
    • Related Report
      2013 Final Research Report
  • [Presentation] MCQDPT によるパラシクロファンに関する理論的研究2012

    • Author(s)
      白井聡一, 岩田末廣, 前川佳史, 谷孝夫, 稲垣伸 二
    • Organizer
      第15回理論化学討論会
    • Place of Presentation
      仙台
    • Related Report
      2013 Final Research Report
  • [Presentation] ICl の光解離生成物 Cl が示す角運動量分極と解離方向異方性に関する理論的研究2012

    • Author(s)
      松岡貴英, 大西紗代, 藪下聡
    • Organizer
      第15回理論化学討論会
    • Place of Presentation
      仙台
    • Related Report
      2013 Final Research Report
  • [Presentation] 分子錯体形成における電荷移動項と分散項の競合共同効果2012

    • Author(s)
      岩田末廣
    • Organizer
      第6 回分子科学討論会
    • Place of Presentation
      東京
    • Related Report
      2012 Research-status Report
  • [Presentation] ICl分子の光解離過程におけるベクトル相関に関する理論的研究2012

    • Author(s)
      松岡貴英, 藪下聡
    • Organizer
      第6 回分子科学討論会
    • Place of Presentation
      東京
    • Related Report
      2012 Research-status Report
  • [Presentation] The analysis of hydrogen bonding networks in several isomers of (H2O)11 by the charge-tranfer and dispersion energies2012

    • Author(s)
      Suehiro Iwata, Pradipta Bandyopadhyay, Sotiris S. Xantheas
    • Organizer
      第15 回理論化学討論会
    • Place of Presentation
      仙台
    • Related Report
      2012 Research-status Report
  • [Presentation] MCQDPT によるパラシクロファンに関する理論的研究2012

    • Author(s)
      白井聡一, 岩田末廣, 前川佳史, 谷孝夫, 稲垣伸二
    • Organizer
      第15 回理論化学討論会
    • Place of Presentation
      仙台
    • Related Report
      2012 Research-status Report
  • [Presentation] ICl の光解離生成物 Cl が示す角運動量分極と解離方向異方性に関する理論的研究2012

    • Author(s)
      松岡貴英,大西紗代,藪下聡
    • Organizer
      第15 回理論化学討論会
    • Place of Presentation
      仙台
    • Related Report
      2012 Research-status Report
  • [Presentation] Theoretical study on the geometric and electronic structures of the [Nan(AlH4)m] (n,m=1 - 4)2012

    • Author(s)
      Yumie Kawasaki, Suehiro Iwata, Hidenori Matsuzawa
    • Organizer
      Theory and Applications of Computational Chemistry (TACC2012)
    • Place of Presentation
      Pavia, Italy
    • Related Report
      2012 Research-status Report
  • [Presentation] 局所射影分子軌道摂動法による弱い電荷移動錯体の研究2012

    • Author(s)
      岩田末廣
    • Organizer
      日本化学会第92春季年会
    • Place of Presentation
      横浜
    • Related Report
      2011 Research-status Report
  • [Presentation] Application of the perturbation theory based on locally projected molecular orbital to water clusters and weak electron-donor complexes : Approximate BSSE-free Hartree-Fock with the dispersion correction2011

    • Author(s)
      Suehiro Iwata
    • Organizer
      5th Asian and Pacific Computational and Theoretical Chemistry Conference (APCTCC5)
    • Place of Presentation
      Ratorua, New Zealand
    • Year and Date
      2011-12-10
    • Related Report
      2013 Final Research Report
  • [Presentation] The locally projected molecular orbitals for the perturbation expansion theory in studies of molecular clusters2011

    • Author(s)
      Suehiro Iwata
    • Organizer
      Second Recent Advance of Many-Electron Theory (RAMET II)
    • Place of Presentation
      Puri, India
    • Year and Date
      2011-12-01
    • Related Report
      2013 Final Research Report
  • [Presentation] [Lin(BH4)m]s, [Nan(BH4)m]s の幾何構造と電子状態に関する理論研究2011

    • Author(s)
      川崎夕美絵, 岩田末廣, 松澤秀則
    • Organizer
      分子科学学会
    • Place of Presentation
      札幌
    • Year and Date
      2011-09-23
    • Related Report
      2013 Final Research Report
  • [Presentation] Application of the Locally Projected Molecular Orbital Perturbation Theory with Dispersion Correction to the Large Water Clusters2011

    • Author(s)
      Iwata, S; Shanker, S.; Bandyopadhyay, P
    • Organizer
      分子科学学会
    • Place of Presentation
      札幌
    • Year and Date
      2011-09-23
    • Related Report
      2013 Final Research Report
  • [Presentation] Low energy structures of (H_2O)_<25> studied with Basin Paving Monte Carlo simulation and with perturbation theory based on locally projected molecular orbital2011

    • Author(s)
      Shanker, S.; Bandyopadhyay, P.; Iwata, S
    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics (ISTCP VII)
    • Place of Presentation
      Waseda
    • Year and Date
      2011-09-07
    • Related Report
      2013 Final Research Report
  • [Presentation] Dispersion Energy Evaluated by Using Locally Projected Occupied and Excited Molecular Orbitals for Molecular Interaction2011

    • Author(s)
      Suehiro Iwata
    • Organizer
      Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists WATOC
    • Place of Presentation
      Santiago de Compostela, Spain
    • Year and Date
      2011-07-22
    • Related Report
      2013 Final Research Report
  • [Presentation] MCQDPT による芳香族エキシマーに関する理論的研究2011

    • Author(s)
      白井聡一, 岩田末廣
    • Organizer
      第14回理論化学討論会
    • Place of Presentation
      岡山
    • Year and Date
      2011-05-12
    • Related Report
      2013 Final Research Report
  • [Presentation] 局所射影分子軌道を用いた摂動計算と応用2011

    • Author(s)
      岩田末廣
    • Organizer
      第14回理論化学討論会
    • Place of Presentation
      岡山
    • Year and Date
      2011-05-12
    • Related Report
      2013 Final Research Report 2011 Research-status Report
  • [Presentation] Application of the perturbation theory based on locally projected molecular orbital to water clusters and weak electron-donor complexes: Approximate BSSE-free Hartree-Fock with the dispersion correction2011

    • Author(s)
      Suehiro Iwata
    • Organizer
      5th Asian and Pacific Computational and Theoretical Chemistry Conference
    • Place of Presentation
      Ratorua, New Zealand
    • Related Report
      2011 Research-status Report
  • [Presentation] The locally projected molecular orbitals for the perturbation expansion theory in studies of molecular clusters2011

    • Author(s)
      Suehiro Iwata
    • Organizer
      Second Recent Advance of Many-Electron Theory(招待講演)
    • Place of Presentation
      Puri, India
    • Related Report
      2011 Research-status Report
  • [Presentation] [Lin(BH4)m]s, [Nan(BH4)m]s の幾何構造と電子状態に関する理論研究2011

    • Author(s)
      川崎夕美絵, 岩田末廣, 松澤秀則
    • Organizer
      分子科学会
    • Place of Presentation
      札幌
    • Related Report
      2011 Research-status Report
  • [Presentation] Application of the Locally Projected Molecular Orbital Perturbation Theory with Dispersion Correction to the Large Water Clusters2011

    • Author(s)
      S. Iwata, S. Shanker, P. Bandyopadhyay
    • Organizer
      分子科学会
    • Place of Presentation
      札幌
    • Related Report
      2011 Research-status Report
  • [Presentation] Low energy structures of (H₂O)₂₅ studied with Basin Paving Monte Carlo simulation and with perturbation theory based on locally projected molecular orbital2011

    • Author(s)
      Sudhanshu Shanker, Pradipta Bandyopadhyay and Suehiro Iwata
    • Organizer
      7th Congress of the International Society for Theoretical Chemical Physics
    • Place of Presentation
      Tokyo
    • Related Report
      2011 Research-status Report
  • [Presentation] Dispersion Energy Evaluated by Using Locally Projected Occupied and Excited Molecular Orbitals for Molecular Interaction2011

    • Author(s)
      Suehiro Iwata
    • Organizer
      Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists
    • Place of Presentation
      Santiago de Compostela, Spain
    • Related Report
      2011 Research-status Report
  • [Presentation] MCQDPTによる芳香族エキシマーに関する理論的研究2011

    • Author(s)
      白井聡一、岩田末廣
    • Organizer
      第14回理論化学討論会
    • Place of Presentation
      岡山
    • Related Report
      2011 Research-status Report
  • [Remarks] ホームページ

    • URL

      http://home.n08.itscom.net/iwatasue/

    • Related Report
      2013 Final Research Report
  • [Remarks]

    • URL

      http://sepia.chem.keio.ac.jp/index.html

    • Related Report
      2013 Final Research Report
  • [Remarks]

    • URL

      http://www.toyotariken.jp/index.html

    • Related Report
      2011 Research-status Report
  • [Remarks]

    • URL

      http://home.n08.itscom.net/iwatasue/

    • Related Report
      2011 Research-status Report

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Published: 2011-08-05   Modified: 2019-07-29  

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