15 results on '"Isobe, Hiroshi"'
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2. Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition
3. Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII
4. UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes
5. Elucidation of the entire Kok cycle for photosynthetic water oxidation by the large-scale quantum mechanics/molecular mechanics calculations: Comparison with the experimental results by the recent serial femtosecond crystallography
6. Concerted bond switching mechanism coupled with one-electron transfer for the oxygen-oxygen bond formation in the oxygen-evolving complex of photosystem II
7. Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II
8. Large-scale QM/MM calculations of the CaMn4O5 cluster in the oxygen-evolving complex of photosystem II: Comparisons with EXAFS structures
9. Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II
10. QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II
11. On the guiding principles for lucid understanding of the damage-free S1 structure of the CaMn4O5 cluster in the oxygen evolving complex of photosystem II
12. Theoretical studies of the damage-free S1 structure of the CaMn4O5 cluster in oxygen-evolving complex of photosystem II
13. Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O O bond formation
14. Theoretical studies on the magnetic interaction and reversible dioxygen binding of the active site in hemocyanin
15. Effective exchange integrals and chemical indices for a phenalenyl radical dimeric pair
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