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) calculations.

Miyagawa, K; Yamanaka, S; Isobe, H; Shoji, M; Kawakami, T; Taniguchi, M; Okumura, M; Yamaguchi, K

Electronic and spin structures of CaMn₄O_x 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) calculations.

Miyagawa, K; Yamanaka, S; Isobe, H; Shoji, M; Kawakami, T; Taniguchi, M; Okumura, M; Yamaguchi, K.

Affiliation

Miyagawa K; Institute for Scientific and Industrial Research, Osaka University, Ibaraki, Osaka 567-0047, Japan. yama@chem.sci.osaka-u.ac.jp.

Phys Chem Chem Phys ; 22(46): 27191-27205, 2020 Dec 07.

Article in En | MEDLINE | ID: mdl-33226053

Subject(s)

Calcium/chemistry; Manganese/chemistry; Oxygen/chemistry; Photosystem II Protein Complex/chemistry; Bacterial Proteins/chemistry; Density Functional Theory; Models, Chemical; Protein Domains; Protons; Thermodynamics; Thermosynechococcus/enzymology

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Oxygen / Calcium / Photosystem II Protein Complex / Manganese Type of study: Prognostic_studies Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2020 Type: Article Affiliation country: Japan

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