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Dalton Transactions

The international journal for inorganic, organometallic and bioinorganic chemistry


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

Corresponding authors
Handairigaku Techno-Research (NPO), Toyonaka, Japan
E-mail: isobe@chem.sci.osaka-u.ac.jp
Graduate School of Natural Science and Technology/Faculty of Science, Okayama University, Okayama 700-8530, Japan
Center of Computational Sciences, Tsukuba University, Tsukuba, Japan
Graduate School of Science, Osaka University, Toyonaka, Japan
The OUC Advanced Research Institute for Natural Science and Technology (OCARNA), Osaka City University, 3-3-138 Sugimoto, Sumiyoshi, Japan
NanoScience Design Center, Osaka University, Toyonaka, Japan
E-mail: yama@chem.sci.osaka-u.ac.jp
Dalton Trans., 2012,41, 13727-13740

DOI: 10.1039/C2DT31420G
Received 30 Jun 2012, Accepted 21 Sep 2012
First published online 04 Oct 2012

This article is part of themed collection: Frontier and Perspectives in Molecule-Based Quantum Magnet
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Supplementary Info