Computational Biochemistry and Biophysics
Full geometry optimizations of the mixed-valence CaMn4O4X(H2O)4 (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
Article first published online: 13 APR 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: Seventh Congress of the International Society for Theoretical Chemical Physics
Volume 113, Issue 4, pages 525–541, 15 February 2013
How to Cite
Yamaguchi, K., Isobe, H., Yamanaka, S., Saito, T., Kanda, K., Shoji, M., Umena, Y., Kawakami, K., Shen, J.-R., Kamiya, N. and Okumura, M. (2013), Full geometry optimizations of the mixed-valence CaMn4O4X(H2O)4 (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. Int. J. Quantum Chem., 113: 525–541. doi: 10.1002/qua.24117
- Issue published online: 22 JAN 2013
- Article first published online: 13 APR 2012
- Manuscript Accepted: 12 MAR 2012
- Manuscript Revised: 7 MAR 2012
- Manuscript Received: 14 JAN 2012
- Grants-in-Aid for Scientific Research. Grant Numbers: 19750046, 19350070, 18350008
- Ministry of Education, Culture, Sports, Science and Technology (Granted-in-Aid for Scientific Research. Grant Number: 23550016
- Research and Development of the Next-Generation Integrated Simulation of Living Matter, (Development and Use of the Next-Generation Supercomputer Project)
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