ISOBE HIROSHI 磯部寛

… Alternative Names

ISOBE Hiroshi 磯部寛

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Researcher Number	00379281
Other IDs
Affiliation (Current)	2025: 岡山大学, 先鋭研究領域, 特任准教授
Affiliation (based on the past Project Information) *help	2018 – 2023: 岡山大学, 異分野基礎科学研究所, 特任准教授 2017: 岡山大学, 異分野基礎科学研究所, 准教授
Review Section/Research Field	Principal Investigator Basic Section 37010:Bio-related chemistry / Complex systems Except Principal Investigator Biological Sciences
Keywords	Principal Investigator 機能発現 / 光化学系II / アミノ酸残基 / 水分解反応 / マンガンクラスター / 正準相関分析 / Mnクラスター / 酸素発生反応 / 酸素発生中心 / 光合成 … More Except Principal Investigator … More 生物物理 / 植物 / 蛋白質 / 電子スピン共鳴 / 密度汎関数法 / 量子計算 / フーリエ変換赤外分析法 / 光化学系II / 水素結合ネットワーク / プロトン移動 / フーリエ変換赤外分光法 / 量子力学計算 / プロトン共役電子移動 / QM/MM / 酸素発生 / 赤外分光法 / 理論計算 / 結晶構造解析 / 反応機構 / X線自由電子レーザー / 膜タンパク質 / 水分解 / 光合成 Less

光合成マンガンクラスターの機能発現と連動したアミノ酸配位子の経時的構造変化の役割Principal Investigator
- Principal Investigator
  
  磯部寛
- Project Period (FY)
  2022 – 2026
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 37010:Bio-related chemistry
- Research Institution
  Okayama University
光合成マンガンクラスターに酸素発生機能をもたらす基本原理の抽出と検証Principal Investigator
- Principal Investigator
  
  磯部寛
- Project Period (FY)
  2020 – 2021
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Complex systems
- Research Institution
  Okayama University
光合成マンガンクラスターに酸素発生機能をもたらす基本原理の抽出と検証Principal Investigator
- Principal Investigator
  
  磯部寛
- Project Period (FY)
  2018 – 2019
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Research Institution
  Okayama University
Elucidation of the mechanism of water-splitting in photosystem II
- Principal Investigator
  
  SHEN Jian-Ren
- Project Period (FY)
  2012 – 2017
- Research Category
  
  Grant-in-Aid for Specially Promoted Research
- Review Section
  
  Biological Sciences
- Research Institution
  Okayama University

All 2024 2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 Other

All Journal Article Presentation Book

[Book] “Large-Scale QM/MM Calculations of Hydrogen Bonding Networks for Proton Transfer and Water Inlet Channels for Water Oxidation-Theoretical System Models of the Oxygen-Evolving Complex of Photosystem II”, Adv. Quantum. Chem, 7, 325-4132014
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, T. Nakajima, K. Yamaguchi
- Publisher
  Elsevier Inc
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] The effect of solvent molecules on crystallisation of heterotrinuclear MII?TbIII?MII complexes with tripodal nonadentate ligands2024
- Author(s)
 Takahara Kazuma、Horino Yuki、Wada Koki、Sakata Hiromu、Tomita Daichi、Sunatsuki Yukinari、Isobe Hiroshi、Kojima Masaaki、Suzuki Takayoshi
- Journal Title
 
 CrystEngComm
 
 Volume: 26 Issue: 7 Pages: 1004-1014
- DOI
 10.1039/d3ce01192e
- Peer Reviewed / Open Access
- Data Source
 KAKENHI-PROJECT-22K05317, KAKENHI-PROJECT-21K05084
[Journal Article] Water oxidation utilizing a ruthenium complex featuring a phenolic moiety inspired by the oxygen-evolving centre (OEC) of photosystem II2024
- Author(s)
  Kumagai Yugo、Takabe Risa、Nakazono Takashi、Shoji Mitsuo、Isobe Hiroshi、Yamaguchi Kizashi、Misawa-Suzuki Tomoyo、Nagao Hirotaka、Wada Tohru
- Journal Title
  
  Sustainable Energy & Fuels
  
  Volume: 8 Issue: 5 Pages: 905-913
- DOI
  10.1039/d3se01610b
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K05317, KAKENHI-PROJECT-22H04916, KAKENHI-PLANNED-20H05453
[Journal Article] The Nature of the Chemical Bonds of High-Valent Transition?Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl?Radical Character by the Classical to Quantum Computations2023
- Author(s)
  Yamaguchi Kizashi、Isobe Hiroshi、Shoji Mitsuo、Kawakami Takashi、Miyagawa Koichi
- Journal Title
  
  Molecules
  
  Volume: 28 Issue: 20 Pages: 7119-7119
- DOI
  10.3390/molecules28207119
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-22K05317, KAKENHI-PROJECT-22H04916
[Journal Article] Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O?O bond formation2023
- Author(s)
  Yamaguchi Kizashi、Miyagawa Koichi、Shoji Mitsuo、Kawakami Takashi、Isobe Hiroshi、Yamanaka Shusuke、Nakajima Takahito
- Journal Title
  
  Photosynthesis Research
  
  Volume: - Issue: 2-3 Pages: 291-330
- DOI
  10.1007/s11120-023-01053-7
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-22K05317, KAKENHI-PROJECT-22H04916
[Journal Article] Roles of the Flexible Primary Coordination Sphere of the Mn4CaOx Cluster: What Are the Immediate Decay Products of the S3 State?2022
- Author(s)
 Isobe Hiroshi、Shoji Mitsuo、Suzuki Takayoshi、Shen Jian-Ren、Yamaguchi Kizashi
- Journal Title
 
 The Journal of Physical Chemistry B
 
 Volume: 126 Issue: 38 Pages: 7212-7228
- DOI
 10.1021/acs.jpcb.2c02596
- Peer Reviewed
- Data Source
 KAKENHI-PROJECT-22K05317, KAKENHI-PROJECT-22H04916, KAKENHI-WRAPUP-22H04905, KAKENHI-PLANNED-17H06434
[Journal Article] Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII2022
- Author(s)
  Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Kawakami Takashi、Nakajima Takahito、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 790 Pages: 139357-139357
- DOI
  10.1016/j.cplett.2022.139357
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05088, KAKENHI-PUBLICLY-20H05103, KAKENHI-PROJECT-20K05528, KAKENHI-PROJECT-22K05317
[Journal Article] Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations2022
- Author(s)
  Yamaguchi Kizashi、Shoji Mitsuo、Isobe Hiroshi、Kawakami Takashi、Miyagawa Koichi、Suga Michihiro、Akita Fusamichi、Shen Jian-Ren
- Journal Title
  
  Coordination Chemistry Reviews
  
  Volume: 471 Pages: 214742-214742
- DOI
  10.1016/j.ccr.2022.214742
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K05317, KAKENHI-PROJECT-22H04916, KAKENHI-PROJECT-20H03226, KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-22H04754, KAKENHI-WRAPUP-22H04905, KAKENHI-PLANNED-17H06434
[Journal Article] Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O O bond formation2022
- Author(s)
  Yamaguchi Kizashi、Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Kawakami Takashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 806 Pages: 140042-140042
- DOI
  10.1016/j.cplett.2022.140042
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22K05317, KAKENHI-PROJECT-22H04916, KAKENHI-PROJECT-20K05528
[Journal Article] A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O?=?O and O2021
- Author(s)
  Miyagawa Koichi、Isobe Hiroshi、Shoji Mitsuo、Kawakami Takashi、Yamanaka Shusuke、Yamaguchi Kizashi
- Journal Title
  
  Journal of Photochemistry and Photobiology A: Chemistry
  
  Volume: 405 Pages: 112902-112902
- DOI
  10.1016/j.jphotochem.2020.112902
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-20H05103, KAKENHI-PLANNED-17H06434
[Journal Article] Exploring reaction pathways for the structural rearrangements of the Mn cluster induced by water binding in the S3 state of the oxygen evolving complex of photosystem II2021
- Author(s)
  Isobe Hiroshi、Shoji Mitsuo、Suzuki Takayoshi、Shen Jian-Ren、Yamaguchi Kizashi
- Journal Title
  
  Journal of Photochemistry and Photobiology A: Chemistry
  
  Volume: 405 Pages: 112905-112905
- DOI
  10.1016/j.jphotochem.2020.112905
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-20H05103, KAKENHI-PLANNED-17H06434, KAKENHI-ORGANIZER-17H06433
[Journal Article] Relative stability among intermediate structures in S2 state of CaMn4O5 cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions2021
- Author(s)
  Miyagawa K.、Kawakami T.、Suzuki Y.、Isobe H.、Shoji M.、Yamanaka S.、Okumura M.、Nakajima T.、Yamaguchi K.
- Journal Title
  
  Journal of Photochemistry and Photobiology A: Chemistry
  
  Volume: 405 Pages: 112923-112923
- DOI
  10.1016/j.jphotochem.2020.112923
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-20H05103, KAKENHI-PLANNED-17H06434
[Journal Article] Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing2020
- Author(s)
  Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Yamanaka Shusuke、Kawakami Takashi、Okumura Mitsutaka、Yamaguchi Kizashi
- Journal Title
  
  Molecular Physics
  
  Volume: 118 Issue: 21-22 Pages: 1760388-1760388
- DOI
  10.1080/00268976.2020.1760388
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-20H05103
[Journal Article] Theory of chemical bonds in metalloenzymes XXIII fundamental principles for the photo-induced water oxidation in oxygen evolving complex of photosystem II2020
- Author(s)
  Yamaguchi K.、Yamanaka S.、Isobe H.、Shoji M.、Miyagawa K.、Kawakami T.
- Journal Title
  
  Molecular Physics
  
  Volume: 印刷中 Issue: 21-22 Pages: 1725168-1725168
- DOI
  10.1080/00268976.2020.1725168
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-20K05528
[Journal Article] Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems2020
- Author(s)
  Yamaguchi Kizashi、Isobe Hiroshi、Shoji Mitsuo、Miyagawa Koichi、Yamanaka Shusuke、Kawakami Takashi、Nakajima Takahito
- Journal Title
  
  Journal of Photochemistry and Photobiology A: Chemistry
  
  Volume: 402 Pages: 112791-112791
- DOI
  10.1016/j.jphotochem.2020.112791
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-20H05103, KAKENHI-PLANNED-17H06434
[Journal Article] Electronic and spin structures of CaMn4Ox clusters in the S0 state of the oxygen evolving complex of photosystem II. Domain-based local pair natural orbital (DLPNO) coupled-cluster (CC) calculations using optimized geometries and natural orbitals (UNO) by hybrid density functional theory (HDFT) calculations2020
- Author(s)
  Miyagawa K.、Yamanaka S.、Isobe H.、Shoji M.、Kawakami T.、Taniguchi M.、Okumura M.、Yamaguchi K.
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 22 Issue: 46 Pages: 27191-27205
- DOI
  10.1039/d0cp04762g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-20K05528, KAKENHI-PUBLICLY-20H05103, KAKENHI-PROJECT-19H00852, KAKENHI-PLANNED-17H06434
[Journal Article] UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes2020
- Author(s)
  Miyagawa Koichi、Shoji Mitsuo、Isobe Hiroshi、Yamanaka Shusuke、Kawakami Takashi、Okumura Mitsutaka、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 746 Pages: 137252-137252
- DOI
  10.1016/j.cplett.2020.137252
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-20K05528
[Journal Article] Spin, Valence, and Structural Isomerism in the S3 State of the Oxygen-Evolving Complex of Photosystem II as a Manifestation of Multimetallic Cooperativity2019
- Author(s)
  Isobe Hiroshi、Shoji Mitsuo、Suzuki Takayoshi、Shen Jian-Ren、Yamaguchi Kizashi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 15 Issue: 4 Pages: 2375-2391
- DOI
  10.1021/acs.jctc.8b01055
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H05167, KAKENHI-PLANNED-17H06434
[Journal Article] Possibility of the right-opened Mn-oxo intermediate (R-oxo(4444)) among all nine intermediates in the S3 state of the oxygen-evolving complex of photosystem II revealed by large-scale QM/MM calculations2019
- Author(s)
  Shoji Mitsuo、Isobe Hiroshi、Miyagawa Koichi、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics
  
  Volume: 518 Pages: 81-90
- DOI
  10.1016/j.chemphys.2018.11.003
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
[Journal Article] Domain-based local pair natural orbital CCSD(T) calculations of fourteen different S2 intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S2 state2019
- Author(s)
  Miyagawa K.、Isobe H.、Kawakami T.、Shoji M.、Yamanaka S.、Okumura M.、Nakajima T.、Yamaguchi K.
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 734 Pages: 136731-136731
- DOI
  10.1016/j.cplett.2019.136731
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
[Journal Article] Domain-based local pair natural orbital CCSD (T) calculations of strongly correlated electron systems: Examination of dynamic equilibrium models based on multiple intermediates in S1 state of photosystem II2019
- Author(s)
  K Miyagawa, H Isobe, T Kawakami, M Shoji, S Yamanaka, M Okumura, T Nakajima, K Yamaguchi
- Journal Title
  
  Molecular Physics
  
  Volume: - Issue: 12 Pages: 1666171-1666171
- DOI
  10.1080/00268976.2019.1666171
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167, KAKENHI-PUBLICLY-20H05088
[Journal Article] Domain-based local pair natural orbital CCSD(T) calculations of six different S1 structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S1 state2019
- Author(s)
  Miyagawa K.、Kawakami T.、Isobe H.、Shoji M.、Yamanaka S.、Nakatani K.、Okumura M.、Nakajima T.、Yamaguchi K.
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 732 Pages: 136660-136660
- DOI
  10.1016/j.cplett.2019.136660
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
[Journal Article] Concerted bond switching mechanism coupled with one-electron transfer for the oxygen-oxygen bond formation in the oxygen-evolving complex of photosystem II2019
- Author(s)
  Shoji Mitsuo、Isobe Hiroshi、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 714 Pages: 219-226
- DOI
  10.1016/j.cplett.2018.10.041
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-17H04866
[Journal Article] Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography2019
- Author(s)
  Shoji Mitsuo、Isobe Hiroshi、Shen Jian-Ren、Suga Michihiro、Akita Fusamichi、Miyagawa Koichi、Shigeta Yasuteru、Yamaguchi Kizashi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 730 Pages: 416-425
- DOI
  10.1016/j.cplett.2019.06.026
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167, KAKENHI-PUBLICLY-19H05047, KAKENHI-PROJECT-17H04866
[Journal Article] Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4OX (X=5, 6) cluster in the Kok cycle Si (i=0-3) of oxygen evolving complex of photosystem II2019
- Author(s)
  Yamaguchi Kizashi、Yamanaka Shusuke、Isobe Hiroshi、Shoji Mitsuo、Miyagawa Kouichi、Nakajima Takahito、Kawakami Takashi、Okumura Mitsutaka
- Journal Title
  
  Physiologia Plantarum
  
  Volume: 166 Issue: 1 Pages: 44-59
- DOI
  10.1111/ppl.12960
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05167
[Journal Article] Concerted Mechanism of Water Insertion and O2 Release during the S4 to S0 Transition of the Oxygen-Evolving Complex in Photosystem II2018
- Author(s)
  Shoji Mitsuo、Isobe Hiroshi、Shigeta Yasuteru、Nakajima Takahito、Yamaguchi Kizashi
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 122 Issue: 25 Pages: 6491-6502
- DOI
  10.1021/acs.jpcb.8b03465
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-17H04866
[Journal Article] Relative stability between the manganese hydroxide- and oxo-models for water oxidation by CCSD, DMRG CASCI, CASSCF, CASPT2 and CASDFT methods; Importance of static and dynamical electron correlation effects for OEC of PSII2018
- Author(s)
  Kawakami T.、Miyagawa K.、Isobe H.、Shoji M.、Yamanaka S.、Katouda M.、Nakajima T.、Nakatani K.、Okumura M.、Yamaguchi K.
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 705 Pages: 85-91
- DOI
  10.1016/j.cplett.2018.05.046
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PUBLICLY-18H05167, KAKENHI-PROJECT-26000007
[Journal Article] Theory of chemical bonds in metalloenzymes XXII: a concerted bond-switching mechanism for the oxygenーoxygen bond formation coupled with one electron transfer for water oxidation in the oxygen-evolving complex of photosystem II2018
- Author(s)
  K Yamaguchi, M Shoji, Hiroshi Isobe, K Miyagawa, K Nakatani
- Journal Title
  
  Molecular Physics
  
  Volume: 2018 Issue: 17 Pages: 1-35
- DOI
  10.1080/00268976.2018.1552799
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
[Journal Article] Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II2018
- Author(s)
  K. Yamaguchi, M. Shoji, H. Isobe, S. Yamanaka, T. Kawakami, S. Yamada, M. Katouda, T. Nakajima
- Journal Title
  
  Molecular Physics
  
  Volume: 116 Issue: 5-6 Pages: 717-745
- DOI
  10.1080/00268976.2018.1428375
- Peer Reviewed
- Data Source
  KAKENHI-PLANNED-17H06434, KAKENHI-PROJECT-15K05390, KAKENHI-PUBLICLY-18H05167
[Journal Article] Nonadiabatic one-electron transfer mechanism for the O-O bond formation in the oxygen-evolving complex of photosystem II2018
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Yasuteru Shigeta, Takahito Nakajima, Kizashi Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 698 Pages: 138-146
- DOI
  10.1016/j.cplett.2018.02.056
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-18H05154, KAKENHI-PUBLICLY-18H05167
[Journal Article] Large-scale QM/MM calculations of the CaMn4O5 cluster in the S3 state of the oxygen evolving complex of photosystem II. Comparison between water-inserted and no water-inserted structures.2017
- Author(s)
  Shoji M, Isobe H, Nakajima T, Shigeta Y, Suga M, Akita F, Shen JR and *Yamazaki K.
- Journal Title
  
  Faraday Discussions
  
  Volume: 198 Pages: 83-106
- DOI
  10.1039/c6fd00230g
- Peer Reviewed / Acknowledgement Compliant / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01642, KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-16K21181, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-16H06162
[Journal Article] Geometric and electronic structures of the synthetic Mn4CaO4 model compound mimicking the photosynthetic oxygen-evolving complex2016
- Author(s)
  M. Shoji, H. Isobe, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 18 Issue: 16 Pages: 11330-11340
- DOI
  10.1039/c5cp07226c
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-24000018
[Journal Article] Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II2016
- Author(s)
  H. Isobe, M. Shoji, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Inorganic Chemistry
  
  Volume: 55 Issue: 2 Pages: 502-511
- DOI
  10.1021/acs.inorgchem.5b02471
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Theory of chemical bonds in metalloenzymes XX : magneto-structural correlations in the CaMn405 cluster in oxygen-evolving complex of photosystem II2016
- Author(s)
  K. Yamaguchi, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura
- Journal Title
  
  Molecular Physics
  
  Volume: 114 Issue: 3-4 Pages: 519-546
- DOI
  10.1080/00268976.2015.1114162
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Large-scale QM/MM calculations of the CaMn4O5 cluster in the oxygen-evolving complex of photosystem II: comparisons with EXAFS structures2016
- Author(s)
  M. Shoji, H. Isobe, T. Nakajima, K. Yamaguchi
- Journal Title
  
  Chem. Phys. Lett.
  
  Volume: 658 Pages: 354-363
- DOI
  10.1016/j.cplett.2016.06.067
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-24000018
[Journal Article] Theoretical studies of the damage-free SI structure of the CaMn405 cluster in oxygen-evolving complex of photosystem II2015
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, M. Suga, F. Akita, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 623 Pages: 1-7
- DOI
  10.1016/j.cplett.2015.01.030
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26840023
[Journal Article] Strong Coupling between the Hydrogen Bonding Environment and Redox Chemistry during the S2 to S3 Transition in the Oxygen-Evolving Complex of Photosystem II2015
- Author(s)
  H. Isobe, M. Shoji, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  The Journal of Physical Chemistry B
  
  Volume: 119 Issue: 43 Pages: 13922-13933
- DOI
  10.1021/acs.jpcb.5b05740
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Full Geometry Optimizations of the CaMn4O4 Model Cluster for the Oxygen Evolving Complex of Photosystem II2015
- Author(s)
  M.Shoji, H.Isobe, T.Nakajima, K.Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 640 Pages: 23-30
- DOI
  10.1016/j.cplett.2015.10.006
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PROJECT-26410002, KAKENHI-PROJECT-24000018
[Journal Article] On the guiding principles for lucid understanding of the damage-free Sl Structure of the CaMn405 cluster in the oxygen evolving complex of photosystem II2015
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, M. Suga, F. Akita, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 627 Pages: 44-52
- DOI
  10.1016/j.cplett.2015.03.033
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26840023, KAKENHI-PROJECT-15K05390
[Journal Article] Theoretical modeling of biomolecular system I. Large-scale QM/MM calculations of hydrogen-bonding networks of the oxygen evolving complex of photosystem II2015
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, T. Nakajima, K. Yamaguchi
- Journal Title
  
  Molecular Physics
  
  Volume: 113 Issue: 3-4 Pages: 359-384
- DOI
  10.1080/00268976.2014.960021
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PLANNED-24107003, KAKENHI-PROJECT-24227002, KAKENHI-PROJECT-15H05588
[Journal Article] Water oxidation chemistry of a synthetic dinuclear ruthenium complex containing redox-active quinone ligands2014
- Author(s)
  Isobe H, Tanaka K, Shen JR, Yamaguchi K
- Journal Title
  
  Inorg. Chem.
  
  Volume: 53 Issue: 8 Pages: 3973-3984
- DOI
  10.1021/ic402340d
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-26288024
[Journal Article] Generalized approximate spin projection calculations of effective exchange integrals of the CaMn405 cluster in the S1 and S3 states of oxygen evolving complex of photosystem II2014
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, H. Mino, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, and K. Yamaguchi
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 16 Issue: 24 Pages: 11911-11923
- DOI
  10.1039/c4cp00282b
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PLANNED-24107003, KAKENHI-PROJECT-24227002, KAKENHI-PROJECT-24687006
[Journal Article] Theoretical insight in to hydrogen-bonding networks and proton wire for the CaMn405 cluster of photosystem II. Elongation of Mn-Mn distances with hydrogen bonds2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J. -R. Shen and K. Yamaguchi
- Journal Title
  
  Catal. Sci. & Technol.
  
  Volume: 3 Issue: 7 Pages: 1831-1848
- DOI
  10.1039/c3cy00051f
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006
[Journal Article] Full Geometry Optimizations of the Mixed-Valence CaMn4O4X(H2O) 4 (X=OH or O) Cluster in OEC of PS II: Degree of Symmetry Breaking of the Labile Mn-X-Mn Bond Revealed by Several Hybrid DFT Calculations2013
- Author(s)
  K. Yamaguchi, H. Isobe, S. Yamanaka, T. Saito, K. Kanda, M. Shoji, Y. Umena, K. Kawakami, J.-R.. Shen, N. Kamiya, M. Okumura
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 113 Issue: 4 Pages: 525-541
- DOI
  10.1002/qua.24117
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006, KAKENHI-PROJECT-24750007
[Journal Article] The Nature of chemical bonds of the CaMn4O5cluster in oxygen evolving complex of photosystem II. Jahn-Teller distortion and its suppression by Ca doping in cubane structures2013
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, T. Saito, K. Kanda, Y. Umena, K. Kawakami, J. -R. Shen, N. Kamiya, M. Okumura, H. Nakamura, M. Shoji and Y. Yoshioka
- Journal Title
  
  Internat. J. Quantum Chem
  
  Volume: 113 Issue: 4 Pages: 453-473
- DOI
  10.1002/qua.24280
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-22550010, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006, KAKENHI-PROJECT-24750007
[Journal Article] Theory of chemical bonds in metalloenzymes XVI. Oxygen activation by high-valent transition metal ions in native and artificial systems2013
- Author(s)
  K. Yamaguchi, M. Shoji, H. Isobe, Y. Kitagawa, S. Yamada, T. Kawakami, S. Yamanaka, M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 66 Pages: 228-244
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Theory of chemical bonds in metalloenzymes XVIII. Importance of mixed-valence configurations for Mn505, CaMn405 and Ca2Mn305 clusters revealed by UB3LYP computations. A bio-inspired strategy for artificial photosynthesis2013
- Author(s)
  K. Yamaguchi, Y. Kitagawa, H. Isobe, M. Shoji, S. Yamanaka, M. Okumura
- Journal Title
  
  Polyhedron
  
  Volume: 57 Pages: 138-149
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Structure and reactivity of the mixed-alence CaMn_4O_5(H_2O)_4 and CaMn_4O_4(OH)(H_2O)_4 clusters at oxygen evolution complex of photosystem II.Hybrid DFT (UB3LYP and UBHANDHLYP) calculations2012
- Author(s)
  T.Saito, S.Yamanaka, K.Kanda, H.Isobe, Y.Takano, Y.Shigeta, Y.Umena, K.Kawakami, J.-R.Shen, N.Kamiya, M.Okumura, M.Shoji, Y.Yoshioka, K.Yamaguchi
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 112 Issue: 1 Pages: 321-343
- DOI
  10.1002/qua.23261
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-10J02491, KAKENHI-PROJECT-23350064, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24687006
[Journal Article] Spin Hamiltonian Models for Artificial and Native Water Splitting Systems Revealed by Hybrid DFT Calcuations. Oxygen Activation by High-Valent Mn and Ru Ions2012
- Author(s)
  K. Yamaguchi, S. Yamanaka, H. Isobe, K. Tanaka, N. Ueyama
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 112 Issue: 24 Pages: 3849-3866
- DOI
  10.1002/qua.24270
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Theoretical illumination of water-inserted structures of the CaMn4O5 cluster in the S2 and S3 states of oxygen-evolving complex of photosystem II: full geometry optimizations by B3LYP hybrid density functional2012
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J.-R. Shen, K. Yamaguchi
- Journal Title
  
  Dalton Transactions
  
  Volume: 41 Issue: 44 Pages: 13727-13740
- DOI
  10.1039/c2dt31420g
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018, KAKENHI-PROJECT-24227002, KAKENHI-PROJECT-24687006, KAKENHI-PLANNED-24107003
[Journal Article] Possible Mechanisms of Water Splitting Reaction Based on Proton and Electron Release Pathways Revealed for CaMn_4O_5 Cluster of PSII Refined to 1.9 Å X-Ray Resolution2012
- Author(s)
  Toru Saito
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 112 Issue: 1 Pages: 253-276
- DOI
  10.1002/qua.23218
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-10J02491, KAKENHI-PUBLICLY-23104506, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Theory of chemical bonds in metalloenzymes-Manganese oxysides clusters in the oxygen evolving center-2012
- Author(s)
  K. Yamaguchi, M. Shoji, T. Saito, H. Isobe, S. Yamada, S. Nishihara, T. Kawakami, Y. Kitagawa, S. Yamanaka, M. Okumura
- Journal Title
  
  AIP Conf. Proc.
  
  Volume: 1504 Pages: 63-79
- DOI
  10.1063/1.4771704
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Journal Article] Similarities of artificial photosystems by ruthenium oxo complexes and native water splitting systems2012
- Author(s)
  Koji Tanaka, Hiroshi Isobe, Shusuke Yamanaka, Kizashi Yamaguchi
- Journal Title
  
  Proceedings of the National Academy of Sciences
  
  Volume: 109 Issue: 39 Pages: 15600-15605
- DOI
  10.1073/pnas.1120705109
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Theory of Chemical Bonds in Metalloenzymes XVII. Symmetry Breaking in Manganese Cluster Structures and Chameleonic Mechanisms for the O-O Bond Formation of Water Splitting Reaction2012
- Author(s)
  Toru Saito
- Journal Title
  
  International Journal of Quantum Chemistry
  
  Volume: 112 Issue: 1 Pages: 121-135
- DOI
  10.1002/qua.23255
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-09J01376, KAKENHI-PROJECT-23550016, KAKENHI-PROJECT-24000018
[Journal Article] Role of perferryl-oxo oxidant in alkane hydroxylation catalyzed by Cytochrome P450: A Hybrid density functional study2012
- Author(s)
  H. Isobe, K. Yamaguchi, M. Okumura, J. Shimada
- Journal Title
  
  J. Phys. Chem.
  
  Volume: 116 Issue: 16 Pages: 4713-4730
- DOI
  10.1021/jp211184y
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Mnクラスターの触媒反応と第一配位圏アミノ酸残基側鎖の柔軟性との関連性に関する理論的解析2023
- Author(s)
  磯部　寛
- Organizer
  第13回日本光合成学会年会
- Data Source
  KAKENHI-PROJECT-22K05317
[Presentation] How does the inorganic Mn4CaOx cluster exert chemical catalysis and reaction control?2022
- Author(s)
  Hiroshi Isobe
- Organizer
  Satellite Meeting on Mechanisms of Water Oxidation, in conjunction with 18th International Congress on Photosynthesis Research (ISPR2022)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22K05317
[Presentation] 高難度小分子変換を可能にする光合成Mnクラスターの触媒機構2022
- Author(s)
  磯部寛
- Organizer
  新学術領域「光合成分子機構の学理解明と時空間制御による革新的光―物質変換系の創製」第4回最終公開シンポジウム
- Data Source
  KAKENHI-PUBLICLY-20H05103
[Presentation] Primary Coordination Sphere Controlled Mechanistic Chemistry of the Mn4CaOx Cluster in Photosystem II2022
- Author(s)
  Hiroshi Isobe
- Organizer
  10th Asian Biological Inorganic Chemistry Conference (AsBIC10)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-22K05317
[Presentation] 新たな水分子の結合によって誘起される高酸化状態Mnクラスターの構造緩和過程に関する理論的研究2021
- Author(s)
  磯部寛、鈴木孝義、沈建仁、庄司光男、山口兆
- Organizer
  新学術領域「光合成分子機構の学理解明と時空間制御による革新的光―物質変換系の創製」第3回公開シンポジウム
- Data Source
  KAKENHI-PUBLICLY-20H05103
[Presentation] 光合成Mnクラスターの構造変化とスピン転移の相関および基質活性化に関する理論的研究2019
- Author(s)
  磯部寛
- Organizer
  新学術領域「光合成分子機構の学理解明と時空間制御による革新的光―物質変換系の創製」第2回公開シンポジウム
- Data Source
  KAKENHI-PUBLICLY-18H05167
[Presentation] Theoretical Analysis of the Electronic and Spin Structures of the Oxygen-Evolving Complex2019
- Author(s)
  Hiroshi Isobe, Misuto Shoji, Takayoshi Suzuki, Jian-Ren Shen, Kizashi Yamaguchi
- Organizer
  International Conference on Artificial Photosynthesis-2019 (ICARP2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H05167
[Presentation] 光化学系IIマンガンクラスターの電子スピン状態解析2019
- Author(s)
  磯部寛、鈴木孝義、沈建仁、庄司光男、山口兆
- Organizer
  新学術領域「光合成分子機構の学理解明と時空間制御による革新的光―物質変換系の創製」第2回合同班会議
- Data Source
  KAKENHI-PUBLICLY-18H05167
[Presentation] Density Functional Study on Chemical Equilibria in the S3 State of the Oxygen-Evolving Complex of Photosystem II2018
- Author(s)
  Hiroshi Isobe, Misuto Shoji, Takayoshi Suzuki, Jian-Ren Shen, Kizashi Yamaguchi
- Organizer
  5th International Workshop on Solar Energy for Sustainability
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-18H05167
[Presentation] 量子化学計算による光合成水分解反応機構解析2018
- Author(s)
  磯部寛
- Organizer
  新学術領域「光合成分子機構の学理解明と時空間制御による革新的光―物質変換系の創製」第1回合同班会議
- Data Source
  KAKENHI-PUBLICLY-18H05167
[Presentation] Reaction mechanisms for the S2 to S3 transition in the oxygen-evolving complex of photosystem Ⅱ2016
- Author(s)
  M. Shoji, H. Isobe, K. Yamaguchi
- Organizer
  AWEST 2016
- Place of Presentation
  Awaji island, Hyogo
- Year and Date
  2016-06-19
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] 光化学系ⅠⅠ酸素発生中心のS2->S3状態変化についての理論的解明2015
- Author(s)
  庄司光男、磯部寛、山口兆、重田育照、鷹野優
- Organizer
  新学術領域研究3D 活性サイト科学, 第2回成果報告会
- Place of Presentation
  筑波山京成ホテル
- Year and Date
  2015-09-04
- Description
  【発表確定】
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Theoretical investigation on the conformation-charge relationship of the photosystem II oxygen evolving complex (PSII-OEC)2014
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, J.-R. Shen, K. Yamaguchi
- Organizer
  The 52th Annual Meeting of the Biophysical Society of Japan
- Place of Presentation
  Sapporo Convention Center (Sapporo)
- Year and Date
  2014-09-26
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Theoretical illumination of the proton wire for the CaMn4O5 cluster of photosystem II and elongation of Mn-Mn distances with hydrogen bonding. The UB3LYP geometry optimizations2013
- Author(s)
  K. Yamaguchi, H. Isobe, M. Shoji, S, Yamanaka, a, N. Kamiya, J. –R. Shen,
- Organizer
  The 53rd Sanibel Symposium
- Place of Presentation
  Florida, USA
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] A QM/MM study on the S2 spin state of the oxygen-evolving complex2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, N. Kamiya,, J. –R. Shen, K. Yamaguchi
- Organizer
  The 5th OCARINA Symposium and 2012 OCARINA Annual International Meeting
- Place of Presentation
  Osaka City University
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] PSII におけるCaMn4O5クラスターの理論計算2013
- Author(s)
  磯部寛，庄司光男，山中秀介，梅名泰史，川上恵典，沈建仁神谷信夫，山口兆
- Organizer
  第54回日本植物生理学会年会
- Place of Presentation
  岡山大学
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Theoretical Study of Artificial and Natural Water Oxidation2013
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, K. Tanaka, J. -R. Shen and K. Yamaguchi
- Organizer
  AWEST2013 (The 1st Awaji International Workshop on Electron Spin Science & Technology : Biological and Materials Science Oriented Applications)
- Place of Presentation
  Awaji, Japan
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Magneto-structural correlations II. Full geometry optimizations of eight spin configurations of camn4o5 cluster and calculations of magneti interaction parameters in the sl and s3 states of oxygen evolving complex of photosystem II2013
- Author(s)
  H. Isobe, J. -R. Shen, M. Shoji, S. Yamanaka, K. Yamaguchi, Y. Umena, K. Kawakami and N. Kamiya
- Organizer
  The 16th International Congress on Photosynthesis Research
- Place of Presentation
  St. Louis, USA
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Theoretical investigation on the electronic structures of photosystem II oxygen evolving complex at the S2 state2013
- Author(s)
  ◯M. Shoji, H. Isobe, S. Yamanaka, N. Kamiya, J. -R. Shen, K. Yamaguchi
- Organizer
  1st Awaji International Workshop on "Electron Spin Science & Technology : Biological and Materials Science Oriented Applications" (oral-invited)
- Place of Presentation
  Awaji
- Year and Date
  2013-06-16
- Invited
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] QM/MM法による光合成酸素発生中心のＳ２中間体の電子状態についての理論的研究2013
- Author(s)
  庄司　光男・磯部　寛・山中　秀介・山口　兆・沈　建仁
- Organizer
  日本化学会第９３春季年会
- Place of Presentation
  立命館大学
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Magneto-structural correlations 1. Magnetic interaction parameters in the S2 state of the oxygen-evolving complex in photosystem II2013
- Author(s)
  H. Isobe, M. Shoji, S. Yamanaka, Y. Umena, K. Kawakami, N. Kamiya, J. -R. Shen, and K. Yamaguchi
- Organizer
  The 16th International Congress on Photosynthesis Research
- Place of Presentation
  St. Louis. USA
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] QM/MM study on the photosystem II oxygen evolving complex at the S1 state2013
- Author(s)
  M. Shoji, H. Isobe, S. Yamanaka, N. Kamiya, J. -R Shen and K. Yamaguchi
- Organizer
  The 16th International Congress on Photosynthesis Research
- Place of Presentation
  St. Louis, USA
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Ground spin state of the oxygen-evolving complex at the S2 state2012
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Jian-Ren Shen, Kizashi Yamaguchi
- Organizer
  Okayama University International Symposium“Structure and Dynamics of Photosynthetic Systems”
- Place of Presentation
  Okayama University
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Redox Properties of Ruthenium Complexes Containing Quinone Ligands: A Hybrid Density Functional Study2012
- Author(s)
  Hiroshi Isobe, Koji Tanaka, Jian-Ren Shen, Kizashi Yamaguchi
- Organizer
  Okayama University International Symposium“Structure and Dynamics of Photosynthetic Systems”
- Place of Presentation
  Okayama University
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Magneto-structural correlation on the CaMn405 cluster in the oxygen-evolving complex of photosystem II
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Jian-Ren Shen, Nobuo Kamiya, Kizashi Yamaguchi
- Organizer
  CRC-SU Joint Symposium on Chemical Theory for Complex Systems" Interplay between Theory and Experiments : New Trends in Catalysis"
- Place of Presentation
  Stockholm, Sweden
- Year and Date
  2014-10-30 – 2014-10-31
- Data Source
  KAKENHI-PROJECT-24000018
[Presentation] Large-Scale QM/MM study on the oxygen-evolving complex in the S1 state of photosystem II
- Author(s)
  Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Jian-Ren Shen, Nobuo Kamiya, Kizashi Yamaguchi
- Organizer
  CRC-SU Joint Symposium on Chemical Theory for Complex Systems" Interplay between Theory and Experiments : New Trends in Catalysis"
- Place of Presentation
  Stockholm, Sweden
- Year and Date
  2014-10-30 – 2014-10-31
- Data Source
  KAKENHI-PROJECT-24000018

1. SHEN Jian-Ren (60261161)

# of Collaborated Projects: 1 results

# of Collaborated Products: 26 results
2. NOGUCHI Takumi (60241246)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
3. YAMAGUCHI Kizashi (80029537)

# of Collaborated Projects: 1 results

# of Collaborated Products: 40 results
4. SHOJI Mitsuo (00593550)

# of Collaborated Projects: 1 results

# of Collaborated Products: 34 results
5. SUGA Michihiro (60634920)

# of Collaborated Projects: 1 results

# of Collaborated Products: 3 results
6. AKITA Fusamichi (50751418)

# of Collaborated Projects: 1 results

# of Collaborated Products: 2 results
7. MINO Hiroyuki (70300902)

# of Collaborated Projects: 1 results

# of Collaborated Products: 1 results
8. KATO Yuki (10376634)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
9. 山中秀介

# of Collaborated Projects: 0 results

# of Collaborated Products: 4 results
10. 川上貴資

# of Collaborated Projects: 0 results

# of Collaborated Products: 5 results
11. 吉岡泰規

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

ISOBE HIROSHI 磯部 寛

ISOBE Hiroshi 磯部 寛

Research Projects

Research Products

Co-Researchers

光合成マンガンクラスターの機能発現と連動したアミノ酸配位子の経時的構造変化の役割Principal Investigator

Principal Investigator

Project Period (FY)

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光合成マンガンクラスターに酸素発生機能をもたらす基本原理の抽出と検証Principal Investigator

Principal Investigator

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Review Section

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光合成マンガンクラスターに酸素発生機能をもたらす基本原理の抽出と検証Principal Investigator

Principal Investigator

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Research Category

Research Institution

Elucidation of the mechanism of water-splitting in photosystem II

Principal Investigator

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Research Institution

[Book] “Large-Scale QM/MM Calculations of Hydrogen Bonding Networks for Proton Transfer and Water Inlet Channels for Water Oxidation-Theoretical System Models of the Oxygen-Evolving Complex of Photosystem II”, Adv. Quantum. Chem, 7, 325-4132014

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Data Source

[Journal Article] The effect of solvent molecules on crystallisation of heterotrinuclear M<sup>II</sup>?Tb<sup>III</sup>?M<sup>II</sup> complexes with tripodal nonadentate ligands2024

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[Journal Article] Water oxidation utilizing a ruthenium complex featuring a phenolic moiety inspired by the oxygen-evolving centre (OEC) of photosystem II2024

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[Journal Article] The Nature of the Chemical Bonds of High-Valent Transition?Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl?Radical Character by the Classical to Quantum Computations2023

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[Journal Article] Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O?O bond formation2023

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[Journal Article] Roles of the Flexible Primary Coordination Sphere of the Mn<sub>4</sub>CaO<sub><i>x</i></sub> Cluster: What Are the Immediate Decay Products of the <b>S<sub>3</sub></b> State?2022

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[Journal Article] Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII2022

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[Journal Article] Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations2022

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[Journal Article] Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O O bond formation2022

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[Journal Article] A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O?=?O and O2021

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[Journal Article] Exploring reaction pathways for the structural rearrangements of the Mn cluster induced by water binding in the S3 state of the oxygen evolving complex of photosystem II2021

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ISOBE HIROSHI 磯部寛

ISOBE Hiroshi 磯部寛