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K. Yamaguchi, S. Yamanaka, H. Isobe, M. Shoji, K. Miyagawa & T. Kawakami. (2020) Theory of chemical bonds in metalloenzymes XXIII fundamental principles for the photo-induced water oxidation in oxygen evolving complex of photosystem II. Molecular Physics 118:21-22.
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K. Yamaguchi, M. Shoji, H. Isobe, K. Miyagawa & K. Nakatani. (2019) Theory of chemical bonds in metalloenzymes XXII: a concerted bond-switching mechanism for the oxygen–oxygen bond formation coupled with one electron transfer for water oxidation in the oxygen-evolving complex of photosystem II. Molecular Physics 117:17, pages 2320-2354.
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Muhamed Amin, Divya Kaur, Gary W. Brudvig & Bernard R. Brooks. (2024) Mapping the Oxygens in the Oxygen-Evolving Complex of Photosystem II by Their Nucleophilicity Using Quantum Descriptors. Journal of Chemical Theory and Computation 20:3, pages 1414-1422.
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Kizashi Yamaguchi, Koichi Miyagawa, Mitsuo Shoji, Takashi Kawakami, Hiroshi Isobe, Shusuke Yamanaka & Takahito Nakajima. (2023) 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 formation. Photosynthesis Research.
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Kizashi Yamaguchi, Mitsuo Shoji, Hiroshi Isobe, Takashi Kawakami, Koichi Miyagawa, Michihiro Suga, Fusamichi Akita & Jian-Ren Shen. (2022) Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations. Coordination Chemistry Reviews 471, pages 214742.
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Boran Xu, Yang Chen, Ruoqing Yao, Changhui Chen & Chunxi Zhang. (2022) Redox‐Induced Structural Change in Artificial Heterometallic‐Oxide Cluster Mimicking the Photosynthetic Oxygen‐Evolving Center. Chemistry – A European Journal 28:52.
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Ruoqing Yao, Yanxi Li, Yang Chen, Boran Xu, Changhui Chen & Chunxi Zhang. (2021)
Rare-Earth Elements Can Structurally and Energetically Replace the Calcium in a Synthetic Mn
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CaO
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. Journal of the American Chemical Society 143:42, pages 17360-17365.
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Maria Drosou & Dimitrios A. Pantazis. (2021)
Redox Isomerism in the S
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State of the Oxygen‐Evolving Complex Resolved by Coupled Cluster Theory
. Chemistry – A European Journal 27:50, pages 12815-12825.
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Roman Ezhov, Alireza Karbakhsh Ravari, Gabriel Bury, Paul F. Smith & Yulia Pushkar. (2021) Do multinuclear 3d metal catalysts achieve O–O bond formation via radical coupling or via water nucleophilic attack? WNA leads the way in [Co4O4]n+. Chem Catalysis 1:2, pages 407-422.
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Li‐Li Wang, Bei Wan, Shu‐Hui Lai, Lin‐Fang Weng, Hai‐Yang Liu & Hui Wang. (2021) Light‐Induced Electron Transfer in Manganese(V)–Oxo Corroles. ChemPhotoChem 5:5, pages 426-430.
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Maylis Orio & Dimitrios A. Pantazis. (2021) Successes, challenges, and opportunities for quantum chemistry in understanding metalloenzymes for solar fuels research. Chemical Communications 57:33, pages 3952-3974.
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Dimitrios A. Pantazis. 2021. Solar‐to‐Chemical Conversion. Solar‐to‐Chemical Conversion
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Yanxi Li, Ruoqing Yao, Yang Chen, Boran Xu, Changhui Chen & Chunxi Zhang. (2020) Mimicking the Catalytic Center for the Water-Splitting Reaction in Photosystem II. Catalysts 10:2, pages 185.
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Mitsuo Shoji, Hiroshi Isobe, Jian-Ren Shen, Michihiro Suga, Fusamichi Akita, Koichi Miyagawa, Yasuteru Shigeta & Kizashi Yamaguchi. (2019) 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 crystallography. Chemical Physics Letters 730, pages 416-425.
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Henrique S. Fernandes, Carla S. Silva Teixeira, Sérgio F. Sousa & Nuno M. F. S. A. Cerqueira. (2019) Formation of Unstable and very Reactive Chemical Species Catalyzed by Metalloenzymes: A Mechanistic Overview. Molecules 24:13, pages 2462.
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Kizashi Yamaguchi, Shusuke Yamanaka, Hiroshi Isobe, Mitsuo Shoji, Kouichi Miyagawa, Takahito Nakajima, Takashi Kawakami & Mitsutaka Okumura. (2019)
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Dimitrios A. Pantazis. (2019) The S3 State of the Oxygen-Evolving Complex: Overview of Spectroscopy and XFEL Crystallography with a Critical Evaluation of Early-Onset Models for O–O Bond Formation. Inorganics 7:4, pages 55.
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Changhui Chen, Yang Chen, Ruoqing Yao, Yanxi Li & Chunxi Zhang. (2019)
Artificial Mn
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Ca Clusters with Exchangeable Solvent Molecules Mimicking the Oxygen‐Evolving Center in Photosynthesis
. Angewandte Chemie International Edition 58:12, pages 3939-3942.
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Changhui Chen, Yang Chen, Ruoqing Yao, Yanxi Li & Chunxi Zhang. (2019)
Artificial Mn
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Ca Clusters with Exchangeable Solvent Molecules Mimicking the Oxygen‐Evolving Center in Photosynthesis
. Angewandte Chemie 131:12, pages 3979-3982.
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Mitsuo Shoji, Hiroshi Isobe, Koichi Miyagawa & Kizashi Yamaguchi. (2019) 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 calculations. Chemical Physics 518, pages 81-90.
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Muniyandi Sankaralingam, Yong-Min Lee, Yuliana Pineda-Galvan, Deepika G. Karmalkar, Mi Sook Seo, So Hyun Jeon, Yulia Pushkar, Shunichi Fukuzumi & Wonwoo Nam. (2018) Redox Reactivity of a Mononuclear Manganese-Oxo Complex Binding Calcium Ion and Other Redox-Inactive Metal Ions. Journal of the American Chemical Society 141:3, pages 1324-1336.
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Mitsuo Shoji, Hiroshi Isobe, Shusuke Yamanaka, Yasufumi Umena, Keisuke Kawakami, Nobuo Kamiya & Kizashi Yamaguchi. 2019. Quantum Systems in Physics, Chemistry and Biology - Theory, Interpretation, and Results. Quantum Systems in Physics, Chemistry and Biology - Theory, Interpretation, and Results
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Dimitrios A. Pantazis. (2018) Missing Pieces in the Puzzle of Biological Water Oxidation. ACS Catalysis 8:10, pages 9477-9507.
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T. Kawakami, K. Miyagawa, H. Isobe, M. Shoji, S. Yamanaka, M. Katouda, T. Nakajima, K. Nakatani, M. Okumura & K. Yamaguchi. (2018) 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 PSII. Chemical Physics Letters 705, pages 85-91.
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Yulia Pushkar, Katherine M. Davis & Mark C. Palenik. (2018) Model of the Oxygen Evolving Complex Which Is Highly Predisposed to O–O Bond Formation. The Journal of Physical Chemistry Letters 9:12, pages 3525-3531.
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Yasutaka Kitagawa, Toru Saito & Kizashi Yamaguchi. (2018) Development of approximate spin projection method and its application for elucidation of electronic structures, molecular structures and physical properties of polynuclear metal complexes近似スピン射影法の開発と多核遷移金属錯体の電子状態・分子構造・物性解明への展開. Bulletin of Japan Society of Coordination Chemistry 71:0, pages 57-68.
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