Structure and reactivity of the mixed-valence CaMn4O5(H2O)4 and CaMn4O4(OH)(H2O)4 clusters at oxygen evolution complex of photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) calculations
Article first published online: 13 OCT 2011
Copyright © 2011 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: Proceedings of the International Symposium on Theory and Computations in Molecular and Materials Sciences, Biology, and Pharmacology
Volume 112, Issue 1, pages 321–343, January 2012
How to Cite
Yamanaka, S., Saito, T., Kanda, K., Isobe, H., Umena, Y., Kawakami, K., Shen, J.-R., Kamiya, N., Okumura, M., Nakamura, H. and Yamaguchi, K. (2012), Structure and reactivity of the mixed-valence CaMn4O5(H2O)4 and CaMn4O4(OH)(H2O)4 clusters at oxygen evolution complex of photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) calculations. Int. J. Quantum Chem., 112: 321–343. doi: 10.1002/qua.23261
- Issue published online: 3 NOV 2011
- Article first published online: 13 OCT 2011
- Manuscript Accepted: 1 AUG 2011
- Manuscript Received: 10 JUN 2011
- Grants-in-Aid for Scientific Research (for Research and Development of the Next-Generation Integrated Simulation of Living Matter, as a part of the Development and Use of the Next-Generation Supercomputer Project)
- Research Fellowships from Japan Society for the Promotion of Science for Young Scientists (JSPS). Grant Numbers: 19750046, 19350070, 18350008
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