• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Development of electronic excited-state theory for molecular systems: aimed to the mechanism of photosynthesis

Research Project

Project/Area Number 26410026
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionKyoto University (2016-2017)
Institute for Molecular Science (2014-2015)

Principal Investigator

Fukuda Ryoichi  京都大学, 実験と理論計算科学のインタープレイによる触媒・電池の元素戦略研究拠点ユニット, 特定准教授 (40397592)

Project Period (FY) 2014-04-01 – 2018-03-31
Project Status Completed (Fiscal Year 2017)
Budget Amount *help
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2014: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Keywords量子化学 / 計算化学 / 励起状態 / 機能性色素 / 光合成 / 光化学反応 / 電子状態理論
Outline of Final Research Achievements

A fundamental electronic structure theory has been developed for a proper and accurate description of the electronic excited states of large molecular systems based on the wavefunction theory. Also, an analyzing method has been proposed for complicated electronic-excited states in large molecular systems. The theory can be applied for studying excitations, photo-absorption and fluorescence, fluorescence quenching, photoionization, charge-separation, radical dissociations, excited-state proton-transfer, and so on. The solvent effects and intermolecular interactions can be incorporated into the theory. The theory and computational method have been applied for the analyses of state-of-the-art experimental studies on designing new functional dyes. We have performed the comparison between our wavefunction theory and the conventional density functional theory to investigate the validity and limitation of the density functional theory computations for chemical processes in excited states.

Report

(5 results)
  • 2017 Annual Research Report   Final Research Report ( PDF )
  • 2016 Research-status Report
  • 2015 Research-status Report
  • 2014 Research-status Report
  • Research Products

    (39 results)

All 2018 2017 2016 2015 2014 Other

All Int'l Joint Research (8 results) Journal Article (15 results) (of which Int'l Joint Research: 4 results,  Peer Reviewed: 15 results,  Acknowledgement Compliant: 10 results,  Open Access: 1 results) Presentation (14 results) (of which Int'l Joint Research: 4 results,  Invited: 6 results) Remarks (2 results)

  • [Int'l Joint Research] Universita degli Studi di Parma/Universita di Napoli/Istituto Italiano di Tecnologia(Italy)

    • Related Report
      2017 Annual Research Report
  • [Int'l Joint Research] Chimie Paris Tech(France)

    • Related Report
      2017 Annual Research Report
  • [Int'l Joint Research] Universita degli Studi di Parma/Universita di Napoli/Istituto Italiano di Tecnologia(Italy)

    • Related Report
      2016 Research-status Report
  • [Int'l Joint Research] Chimie Paris Tech(France)

    • Related Report
      2016 Research-status Report
  • [Int'l Joint Research] University of Colorado at Boulder(米国)

    • Related Report
      2016 Research-status Report
  • [Int'l Joint Research] Universita degli Studi di Parma(Italy)

    • Related Report
      2015 Research-status Report
  • [Int'l Joint Research] Chimie ParisTech(France)

    • Related Report
      2015 Research-status Report
  • [Int'l Joint Research] Southeastern Louisiana University(米国)

    • Related Report
      2015 Research-status Report
  • [Journal Article] ESIPT Emission Behavior of Methoxy-Substituted 2-Hydroxyphenylbenzimidazole Isomers2018

    • Author(s)
      K. Takagi, Y. Yamada, R. Fukuda, M. Ehara, D. Takeuchi
    • Journal Title

      New J. Chem.

      Volume: 42 Issue: 8 Pages: 5923-5928

    • DOI

      10.1039/c8nj00455b

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Synthesis and Optical Properties of Excited-State Intramolecular Proton Transfer Active π-Conjugated Benzimidazole Compounds: Influence of Structural Rigidification by Ring Fusion2017

    • Author(s)
      Takagi Koji、Ito Kaede、Yamada Yoshihiro、Nakashima Takuya、Fukuda Ryoichi、Ehara Masahiro、Masu Hyuma
    • Journal Title

      J. Org. Chem.

      Volume: 82 Issue: 23 Pages: 12173-12180

    • DOI

      10.1021/acs.joc.7b01967

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Synthesis and Optical Properties of Fused pi-Conjugated Imidazole2017

    • Author(s)
      Takagi Koji、Ito Kaede、Yamada Yoshihiro、Nakashima Takuya、Fukuda Ryoichi、Ehara Masahiro、Takeuchi Daisuke
    • Journal Title

      Chemistry Letters

      Volume: 46 Pages: 1372-1375

    • Related Report
      2017 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Comparing the Performance of TD-DFT and SAC-CI Methods in the Description of Excited States Potential Energy Surface: an Excited State Proton Transfer Reaction as Case Study2017

    • Author(s)
      M. Savarese, U. Raucci, R. Fukuda, C. Adamo, M. Ehara, N. Rega, I. Ciofini
    • Journal Title

      J. Comput. Chem

      Volume: 38 Issue: 14 Pages: 1084-1092

    • DOI

      10.1002/jcc.24780

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Electronic Transitions in Confomationally Controlled Peralkylated Hexasilanes2016

    • Author(s)
      Y. Kanazawa, H. Tsuji, M. Ehara, R. Fukuda, D. L. Casher, K. Tamao, H. Nakatsuji, J. Michl
    • Journal Title

      ChemPhysChem

      Volume: 19 Issue: 19 Pages: 3010-3022

    • DOI

      10.1002/cphc.201600633

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Projected CAP/SAC -CI method with smooth Voronoi potential for calculating resonance states2016

    • Author(s)
      Masahiro Ehara, Ryoichi Fukuda. Thomas Sommerfeld
    • Journal Title

      Journal of Computational Chemistry

      Volume: 37 Issue: 2 Pages: 242-249

    • DOI

      10.1002/jcc.24010

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
  • [Journal Article] Electronic excitation and ionization behavior of N-hydroxypyridine-2(1H)-thione and its deprotonated anion in a polarizable medium studied using quantum chemical computations2016

    • Author(s)
      Ryoichi Fukuda, Masahiro Ehara
    • Journal Title

      Theoretical Chemistry Accounts

      Volume: 135 Issue: 4 Pages: 105-105

    • DOI

      10.1007/s00214-016-1870-4

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Modeling Molecular Systems at Extreme Pressure by an Extension of the Polarizable Continuum Model (PCM) Based on the SAC-CI Method: Confined Electronic Excited States of Furan as a Test Case2015

    • Author(s)
      R. Fukuda, M. Ehara, R. Cammi
    • Journal Title

      J. Chem. Theory Comput.

      Volume: - Issue: 5 Pages: 2063-2076

    • DOI

      10.1021/ct5011517

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Synthesis and optical properties of imidazole and benzimidazole-based fused π-conjugated compounds: Influence of substituent, counter anion, and π-conjugated system2015

    • Author(s)
      Koji Takagi, Kazuma Kusafuka, Yohei Ito, Koji Yamauchi Kaeda Ito, Ryoichi Fukuda, Masahiro Ehara
    • Journal Title

      The Journal of Organic Chemistry

      Volume: 80 Issue: 14 Pages: 7172-7183

    • DOI

      10.1021/acs.joc.5b01028

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Exploring excited states using time dependent density functional theory and density-based indexes2015

    • Author(s)
      Carlo Adamo, Tangui Le Bahers, Marika Savarese, Liam Wilbraham, Gregorio Garcia, Ryoichi Fukuda, Masahiro Ehara, Nadia Rega, Ilaria Ciofini
    • Journal Title

      Coordination Chemistry Reviews

      Volume: 304-305 Pages: 166-178

    • DOI

      10.1016/j.ccr.2015.03.027

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Electronic excitation of molecules in solution calculated using the symmetry-adapted cluster-configuration interaction method in the polarizable continuum model2015

    • Author(s)
      Ryoichi Fukuda, Masahiro Ehara
    • Journal Title

      AIP Conference Proceedings

      Volume: 1702 Pages: 090012-090012

    • DOI

      10.1063/1.4938820

    • Related Report
      2015 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Proton Induced Generation of rNHC Ru Complex2015

    • Author(s)
      T. Fukushima, R. Fukuda, K. Kobayashi, G.F. Caramori, G. Frenking, M. Ehara
    • Journal Title

      Chem. Eur. J.

      Volume: 21 Issue: 1 Pages: 106-110

    • DOI

      10.1002/chem.201404932

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Benchmark Study on the Triplet Excited State Geometries and Phosphorescence of Heterocyclic Compounds: Comparison between TD-PBE0 and SAC-CI2014

    • Author(s)
      D. Bousquet, R. Fukuda, D. Jacquemin, I. Ciofini, C. Adamo, M. Ehara
    • Journal Title

      J. Chem. Theo. Comp.

      Volume: 10 Issue: 9 Pages: 3969-3979

    • DOI

      10.1021/ct5003797

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] An Efficient Computational Scheme for Electronic Excitation Spectra of Molecules in Solution Using the SAC-CI Method: the Accuracy of Excitation Energies and Intuitive Charge-Transfer Indices2014

    • Author(s)
      R. Fukuda, M. Ehara
    • Journal Title

      J. Chem. Phys.

      Volume: 141 Issue: 15 Pages: 154104-154104

    • DOI

      10.1063/1.4897561

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Efficiency of Perturbation-Selection and Orbital Dependence in the SAC-CI Calculations for Valence Excitations of Medium-Size Molecules2014

    • Author(s)
      R. Fukuda, M. Ehara
    • Journal Title

      J. Comput. Chem.

      Volume: 35 Issue: 30 Pages: 2163-2176

    • DOI

      10.1002/jcc.23729

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Presentation] L-アミノ酸の真空紫外円二色性スペクトルに関する理論的研究2018

    • Author(s)
      福田良一
    • Organizer
      第21回理論化学討論会
    • Related Report
      2017 Annual Research Report
  • [Presentation] Photochemistry and spectroscopy of molecules in solution studied by SAC-CI in polarizable continuum model2017

    • Author(s)
      Fukuda Ryoichi
    • Organizer
      2nd International Symposium on Quantum Chemistry
    • Related Report
      2017 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Modeling molecular systems at extreme pressure: confined electronic excited states photochemistry, and circular dichroism2016

    • Author(s)
      Ryoichi Fukdua
    • Organizer
      Japan-France-Spain Joint-Symposium on Theoretical and Computational Science of Complex Systems
    • Place of Presentation
      Kyoto (Japan)
    • Year and Date
      2016-10-26
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 光解離とイオン化の競合2016

    • Author(s)
      福田良一、江原正博
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート (兵庫県、神戸市)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] キラリティー研究への量子計算化学からの多角的アプローチ2016

    • Author(s)
      福田良一
    • Organizer
      宇宙における生命キラリティー起源研究会(第4回)
    • Place of Presentation
      京都大学 (京都府、京都市)
    • Related Report
      2016 Research-status Report
    • Invited
  • [Presentation] Electronic structure and catalytic activity of alloy nanoclusters2015

    • Author(s)
      Ryoichi Fukuda
    • Organizer
      Pacifichem 2015, Symposium (#277): Interplay between Theory and Experiment in Catalytic Research
    • Place of Presentation
      Hawaii Convention Center, Honolulu, HI, USA
    • Year and Date
      2015-12-15
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 分子系の電子状態に対する高圧力の効果2015

    • Author(s)
      福田良一、江原正博
    • Organizer
      分子系の電子状態に対する高圧力の効果
    • Place of Presentation
      東京都目黒区 東京工業大学
    • Year and Date
      2015-09-16
    • Related Report
      2015 Research-status Report
  • [Presentation] 縮環π電子系イミダゾリウム化合物の光物性2015

    • Author(s)
      福田良一、江原正博、高木幸治
    • Organizer
      スーパーコンピュータワークショップFY2015
    • Place of Presentation
      愛知県岡崎市 岡崎コンファレンスセンター
    • Year and Date
      2015-09-07
    • Related Report
      2015 Research-status Report
  • [Presentation] PCM SAC-CI 法による超高圧力下にある分子のモデル化2015

    • Author(s)
      福田良一、江原正博、Roberto Cammi
    • Organizer
      第18回理論化学討論会
    • Place of Presentation
      大阪府豊中市 大阪大学
    • Year and Date
      2015-05-20
    • Related Report
      2015 Research-status Report
  • [Presentation] Electronic excitation and charge transfer in polarizable media studied by the symmetry-adapted cluster-configuration interaction (SAC-CI) method2015

    • Author(s)
      Ryoichi Fukuda
    • Organizer
      CECAM workshop "Charge Transfer Modeling in Chemistry: new methods and solutions for a long-standing problem"
    • Place of Presentation
      Chimie ParisTech, Paris, France
    • Year and Date
      2015-04-07
    • Related Report
      2015 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Electronic Excitation of Molecules in Solution Calculated Using the Symmetry-Adapted Cluster Configuration Interaction (SAC-CI) Method in the Polarizable Continuum Model (PCM)2015

    • Author(s)
      Ryoichi Fukuda, Masahiro Ehara
    • Organizer
      11th International Conference of Computational Methods in Science and Engineering (ICCMSE 2015)
    • Place of Presentation
      Metropolitan hotel, Athens Greece
    • Year and Date
      2015-03-20 – 2015-03-23
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] An efficient computational scheme for electronic excitation spectra of molecules in solution using the symmetry-adapted cluster-configuration interaction method2015

    • Author(s)
      福田 良一、江原 正博
    • Organizer
      スーパーコンピュータワークショップ2015
    • Place of Presentation
      愛知県岡崎市 岡崎コンファレンスセンター
    • Year and Date
      2015-01-29 – 2015-01-30
    • Related Report
      2014 Research-status Report
  • [Presentation] SAC-CI法に基づいた電子励起状態に対する波動関数埋め込み法の開発2014

    • Author(s)
      福田 良一、江原 正博
    • Organizer
      第8回分子科学討論会
    • Place of Presentation
      広島県東広島市 広島大学
    • Year and Date
      2014-09-21 – 2014-09-24
    • Related Report
      2014 Research-status Report
  • [Presentation] 励起スペクトルに対する溶媒効果: 摂動理論に基づく PCM SAC-CI 法の開発2014

    • Author(s)
      福田 良一、江原 正博、Roberto Cammi
    • Organizer
      第17回理論化学討論会
    • Place of Presentation
      愛知県名古屋市 名古屋大学
    • Year and Date
      2014-05-22 – 2014-05-24
    • Related Report
      2014 Research-status Report
  • [Remarks]

    • URL

      http://www.gaussian.com/g_people/cammi.htm

    • Related Report
      2015 Research-status Report
  • [Remarks] Charge Transfer Modeling in Chemistry

    • URL

      http://www.cecam.org/workshop-1102.html

    • Related Report
      2015 Research-status Report

URL: 

Published: 2014-04-04   Modified: 2022-02-16  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi