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K. Yamaguchi, S. Yamanaka, H. Isobe, K. Tanaka and N. Ueyama Spin hamiltonian models for artificial and native water splitting systems revealed by hybrid DFT calculations. Oxygen activation by high-valent Mn and Ru ions International Journal of Quantum Chemistry 112

Article first published online: 17 JUL 2012 | DOI: 10.1002/qua.24270

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Broken-symmetry hybrid density functional calculations are used to analyze proposed reaction mechanisms of water splitting reaction in artificial photosynthesis systems, involving putative ruthenium complexes, and discuss the similarities between artificial and native water splitting systems.

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