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Theoretical investigation of the intermediate structures of catalytic cycles by the multi configurational theories

Research Project

Project/Area Number 25410030
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionInstitute for Molecular Science

Principal Investigator

KURASHIGE Yuki  分子科学研究所, 理論・計算分子科学研究領域, 助教 (30510242)

Project Period (FY) 2013-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2015: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2014: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2013: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Keywords電子状態理論 / 遷移金属錯体 / 金属酵素 / 量子化学計算 / 多参照理論 / 金属錯体 / EPR / 電子相関理論 / 密度行列繰り込み群 / 水分解反応 / 多参照電子相関理論
Outline of Final Research Achievements

This study revealed many electronic properties, such as oxidation states and spin states of the metalloenzymes, which are directly associated with the mechanism of the catalytic reaction. We also revealed rich information contained in the wavefunctions on the catalytic ability of the cluster through an analysis for quantum entropy along the catalytic cycle. The results have brought us one step closer understanding how multi-nuclear complexes exhibit exceptional catalytic ability in metalloenzymes.

Report

(4 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Research-status Report
  • 2013 Research-status Report
  • Research Products

    (34 results)

All 2016 2015 2014 2013

All Journal Article (18 results) (of which Peer Reviewed: 18 results,  Open Access: 6 results,  Acknowledgement Compliant: 12 results) Presentation (16 results) (of which Int'l Joint Research: 2 results,  Invited: 14 results)

  • [Journal Article] A pentanuclear iron catalyst designed for water oxidation2016

    • Author(s)
      Masaya Okamura, Mio Kondo, Reiko Kuga, Yuki Kurashige, Takeshi Yanai, Shinya Hayami, Vijayendran K. K. Praneeth, Masaki Yoshida, Ko Yoneda, Satoshi Kawata, and Shigeyuki Masaoka
    • Journal Title

      Nature

      Volume: 530 Issue: 7591 Pages: 465-468

    • DOI

      10.1038/nature16529

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Multinuclear Metal-Binding Ability of a Carotene2015

    • Author(s)
      T. Murahashi et al.
    • Journal Title

      Nature Communications

      Volume: 6 Issue: 1 Pages: 6742-6749

    • DOI

      10.1038/ncomms7742

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Aggregation-Induced Photon Upconversion through Control of the Triplet Energy Landscapes of the Solution and Solid States2015

    • Author(s)
      Pengfei Duan, Nobuhiro Yanai, Yuki Kurashige, and Nobuo Kimizuka
    • Journal Title

      Angew. Chem. Int. Ed.

      Volume: 54 Issue: 26 Pages: 7544-7549

    • DOI

      10.1002/anie.201501449

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Fully internally contracted multireference configuration interaction theory using density matrix renormalization group: A reduced-scaling implementation derived by computer-aided tensor factorization2015

    • Author(s)
      M. Saitow, Y. Kurashige, and T. Yanai
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: 11 Issue: 11 Pages: 5120-5131

    • DOI

      10.1021/acs.jctc.5b00270

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Acid/Base-Regulated Reversible Electron Transfer Disproportionation of N-N linked Bicarbazole and Biacridine Derivatives2015

    • Author(s)
      Palash Pandit,† Koji Yamamoto,† (†: equally contributed) Toshikazu Nakamura, Katsuyuki Nishimura, Yuki Kurashige, Takeshi Yanai, Go Nakamura, Shigeyuki Masaoka, Ko Furukawa, Yumi Yakiyama, Masaki Kawano and Shuhei Higashibayashi
    • Journal Title

      Chemical Science

      Volume: 印刷中 Issue: 7 Pages: 4160-4173

    • DOI

      10.1039/c5sc00946d

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Synthesis of Molecular Wires Strapped by π-Conjugated Side Chains: Integration of Dehydrobenzo[20]annulene Units2015

    • Author(s)
      J. Terao, M. Ohsawa, H. Masai, Y. Kurashige, T. Fujihara, and Y. Tsuji
    • Journal Title

      J. Org. Chem.

      Volume: 80 Issue: 17 Pages: 8874-8880

    • DOI

      10.1021/acs.joc.5b01414

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Modulation of benzene or naphthalene binding to palladium cluster sites by the backside-ligand effect2015

    • Author(s)
      Y. Ishikawa, S. Kimura, K. Takase, K. Yamamoto, Y. Kurashige, T. Yanai, T. Murahashi
    • Journal Title

      Angewandte Chemie International Edition

      Volume: 54 Issue: 8 Pages: 2482-2486

    • DOI

      10.1002/ange.201409499

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Scalar relativistic calculations of hyperfine coupling constants using ab initio density matrix renormalization group method in combination with third-order Douglas-Kroll-Hess transformation: case studies of 4d transition metals2015

    • Author(s)
      T. N. Lan, Y. Kurashige, and T. Yanai
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: 11 Issue: 1 Pages: 73-81

    • DOI

      10.1021/ct5007778

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Density matrix renormalization group for ab initio Calculations and associated dynamic correlation methods: A review of theory and applications2015

    • Author(s)
      T. Yanai, Y. Kurashige, J. Chalupsky, T. N. Lan, and M. Saitow
    • Journal Title

      Int. J. Quantum Chem.

      Volume: 115 Issue: 5 Pages: 283-299

    • DOI

      10.1002/qua.24808

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Complete active space second-order perturbation theory with cumulant approximation for large entanglement space from density matrix renormalization group2014

    • Author(s)
      Y. Kurashige, J. Chalupsky, T. N. Lan, and T. Yanai
    • Journal Title

      J. Chem. Phys.

      Volume: 141 Issue: 17

    • DOI

      10.1063/1.4900878

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Reactivity of Binuclear Non-Heme Iron Δ9 Desaturase Studied by Large-scale Multireference Ab Initio Calculations2014

    • Author(s)
      J. Chalupsky, T. A. Rokob, Y. Kurashige, T. Yanai, E. I. Solomon, L. Rulisek, and M. Srnec
    • Journal Title

      J. Am. Chem. Soc,

      Volume: 136 Issue: 45 Pages: 15977-15991

    • DOI

      10.1021/ja506934k

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Theoretical study of the π→π* excited states of oligoacenes: a full π-valance DMRG-CASPT2 study2014

    • Author(s)
      Y. Kurashige and T. Yanai
    • Journal Title

      Bull. Chem. Soc. Jpn

      Volume: 87 Issue: 10 Pages: 1071-1073

    • DOI

      10.1246/bcsj.20140180

    • NAID

      130004153323

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Ab Initio Density Matrix Renormalization Group Study of Magnetic Coupling in Dinuclear Iron and Chromium Complexes2014

    • Author(s)
      T. V. Harris, Y. Kurashige, T. Yanai, and K. Morokuma,
    • Journal Title

      The Journal of Chemical Physics

      Volume: 140 Issue: 5

    • DOI

      10.1063/1.4863345

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Toward reliable prediction of hyperfine coupling constants using ab initio density matrix renormalization group method: diatomic radicals as test cases2014

    • Author(s)
      L. N. Tran, Y. Kurashige, and T. Yanai
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: - Issue: 5 Pages: 1953-1967

    • DOI

      10.1021/ct400978j

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Radical O-O coupling reaction in diferrate-mediated water oxidation studied with multireference wave function theory2014

    • Author(s)
      Y. Kurashige, M. Saitow, J. Chalupsky; and T. Yanai
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: - Issue: 24 Pages: 11988-11999

    • DOI

      10.1039/c3cp55225j

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Entangled quantum electronic wavefunctions of the Mn4Ca cluster in photosystem II2013

    • Author(s)
      Y. Kurashige, G. K-L. Chan, and T. Yanai
    • Journal Title

      Nature Chemistry

      Volume: 5 Issue: 8 Pages: 660-666

    • DOI

      10.1038/nchem.1677

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Highly scalable multireference configuration interaction theory with internal contraction of density matrix renormalization group wave function2013

    • Author(s)
      M. Saitow, Y. Kurashige, and T. Yanai
    • Journal Title

      The Journal of Chemical Physics

      Volume: 139 Issue: 4

    • DOI

      10.1063/1.4816627

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and -CASPT2 Study on the Photochromic Ring-Opening of Spiropyran2013

    • Author(s)
      F. Liu, Y, Kurashige, T. Yanai, K. Morokuma
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: 9 Issue: 10 Pages: 44624469-44624469

    • DOI

      10.1021/ct400707k

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Presentation] Applications of DMRG-based multireference correlation theories2016

    • Author(s)
      Y. Kurashige
    • Organizer
      251st ACS National Meeting
    • Place of Presentation
      San Diego Convention Center, California, USA
    • Year and Date
      2016-03-13
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Applications of DMRG-based multireference correlation theories2015

    • Author(s)
      Y. Kurashige
    • Organizer
      The 15th International Congress of Quantum Chemistry (ICQC) Satellite
    • Place of Presentation
      AICS, Kobe, Hyogo, Japan
    • Year and Date
      2015-06-18
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Development of Multireference Electronic -Structure Methods and Application to Multinuclear Complexes and Metalloenzymes2015

    • Author(s)
      Yuki Kurashige
    • Organizer
      The 95th Annual Meeting of the Chemical Society of Japan
    • Place of Presentation
      千葉県船橋市、日大船橋キャンパス
    • Year and Date
      2015-03-29
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Quantum chemistry meets density matrix renormalization group (DMRG) theory: Theory and applications to π-conjugated systems2015

    • Author(s)
      Yuki Kurashige
    • Organizer
      WPI-MANA Seminar
    • Place of Presentation
      茨城県つくば市、MANAセンター
    • Year and Date
      2015-03-19
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 多参照電子状態理論の最近の進展2015

    • Author(s)
      倉重佑輝
    • Organizer
      第29回九州大学CMSセミナー
    • Place of Presentation
      福岡県福岡市、九大伊都キャンパス
    • Year and Date
      2015-01-23
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 多参照電子状態理論によるπ共役分子の励起状態解析2014

    • Author(s)
      倉重佑輝
    • Organizer
      「柔らかな分子系」第7回ワークショップ
    • Place of Presentation
      愛知県岡崎市、岡崎CC
    • Year and Date
      2014-12-13
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 有機結晶におけるマルチエキシトン生成機構の理論的解明2014

    • Author(s)
      倉重佑輝
    • Organizer
      「柔らかな分子系」第5回ワークショップ
    • Place of Presentation
      広島県広島市、アステールプラザ
    • Year and Date
      2014-09-20
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 分子多参照電子状態2014

    • Author(s)
      倉重佑輝
    • Organizer
      CMSI「新物質・新量子相の基礎科学」 夏の学校 2014
    • Place of Presentation
      滋賀県高島市、白浜荘
    • Year and Date
      2014-08-21 – 2014-08-22
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] 多参照電子相関理論における最近の進展2014

    • Author(s)
      倉重佑輝
    • Organizer
      スーパーコンピューターワークショップ2014
    • Place of Presentation
      愛知県、岡崎コンファレンスセンター
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] 多配置電子状態理論を用いた光合成マンガンクラスタおよび人工金属錯体水分解反応の研究2014

    • Author(s)
      倉重佑輝、柳井毅
    • Organizer
      異分野融合による新材料開発のための計算科学-光合成マンガンクラスターの理論計算-
    • Place of Presentation
      兵庫県、神戸理研AICS
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] 鉄(VI)二核錯体を介した酸素生成反応の理論的研究2014

    • Author(s)
      倉重佑輝、斎藤雅明、J. Chalupsky、柳井毅
    • Organizer
      日本化学会第94春季年会
    • Place of Presentation
      愛知県、名古屋大学東山キャンパス
    • Related Report
      2013 Research-status Report
  • [Presentation] 光合成系IIマンガンクラスタの電子構造に関する理論的研究2013

    • Author(s)
      倉重佑輝、柳井毅
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都府、京都テルサ
    • Related Report
      2013 Research-status Report
  • [Presentation] 多参照波動関数理論で解く 光合成系IIマンガンクラスタの電子構造2013

    • Author(s)
      倉重佑輝
    • Organizer
      新学術領域研究「人工光合成」第2回公開シンポジウム特別セッション
    • Place of Presentation
      京都府、立命館 朱雀キャンパス
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II2013

    • Author(s)
      Y. Kurashige
    • Organizer
      The 51st Annual Meeting of the Biophysical Society of Japan
    • Place of Presentation
      京都府、国立京都国際会館
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] 多核金属酵素・触媒の電子状態計算~光合成水分解反応を中心に~2013

    • Author(s)
      倉重佑輝、柳井毅
    • Organizer
      TCCI 第3回実験化学との交流シンポジウム
    • Place of Presentation
      京都府、京都大学福井謙一記念研究センター
    • Related Report
      2013 Research-status Report
    • Invited
  • [Presentation] Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II2013

    • Author(s)
      Yuki Kurashige
    • Organizer
      The 5th JCS International Symposium on Theoretical Chemistry
    • Place of Presentation
      奈良県、東大寺総合文化センター
    • Related Report
      2013 Research-status Report
    • Invited

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Published: 2014-07-25   Modified: 2019-07-29  

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