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 II-Reference-Cited by-同舟云学术

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 II

Published:2019-09-25 Issue:12 Volume:118 Page:e1666171
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Miyagawa K.¹,Kawakami T.²³,Suzuki Y.²,Isobe H.⁴,Shoji M.⁵,Yamanaka S.²,Okumura M.²,Nakajima T.³,Yamaguchi K.¹³⁶

Affiliation:

1. Institute for Scientific and Industrial Research, Osaka University, Osaka 567-0047, Japan

2. Graduate School of Science, Osaka University, Toyonaka 560-0043, Japan

3. RIKEN Center for Computational Science, Kobe, Hyogo 650-0047, Japan

4. Graduate School of Natural Science and Technology, Okayama University, Okayama 700-8530, Japan

5. Center of Computational Sciences, Tsukuba University, Tsukuba, Ibaraki 305-8577, Japan

6. Insitute for Nanoscience Design, Osaka University, Toyonaka 560-0043, Japan

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2019.1666171

Reference120 articles.

1. Theoretical Elucidation of Geometrical Structures of the CaMn4O5 Cluster in Oxygen Evolving Complex of Photosystem II Scope and Applicability of Estimation Formulae of Structural Deformations via the Mixed-Valence and Jahn–Teller Effects

2. Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å

3. Labile electronic and spin states of the CaMn4O5 cluster in the PSII system refined to the 1.9 Å X-ray resolution. UB3LYP computational results

4. Possible mechanisms for the O–O bond formation in oxygen evolution reaction at the CaMn4O5(H2O)4 cluster of PSII refined to 1.9Å X-ray resolution

5. 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 functional

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2. Redox Isomerism in the S 3 State of the Oxygen‐Evolving Complex Resolved by Coupled Cluster Theory;Chemistry – A European Journal;2021-08-06

3. 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;Physical Chemistry Chemical Physics;2020