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Full geometry optimizations of the mixed-valence CaMn<sub>4</sub>O<sub>4</sub>X(H<sub>2</sub>O)<sub>4</sub> (X=OH or O) cluster in OEC of PS II: Degree of symmetry breaking of the labile Mn-X-Mn bond revealed by several hybrid DFT calculations.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 525, doi. 10.1002/qua.24117
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- Article
The nature of chemical bonds of the CaMn<sub>4</sub>O<sub>5</sub> cluster in oxygen evolving complex of photosystem II: Jahn-Teller distortion and its suppression by Ca doping in cubane structures.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 4, p. 453, doi. 10.1002/qua.24280
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- Article
Structure and reactivity of the mixed-valence CaMn<sub>4</sub>O<sub>5</sub>(H<sub>2</sub>O)<sub>4</sub> and CaMn<sub>4</sub>O<sub>4</sub>(OH)(H<sub>2</sub>O)<sub>4</sub> clusters at oxygen evolution complex of photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) calculations
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 321, doi. 10.1002/qua.23261
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- Article
Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn<sub>4</sub>O<sub>5</sub> cluster of PSII refined to 1.9 Å X-ray resolution.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 253, doi. 10.1002/qua.23218
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- Article