1,393 results on '"Yamaguchi, Kizashi"'
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2. Theoretical elucidation of the structure, bonding, and reactivity of the CaMn4Ox clusters in the whole Kok cycle for water oxidation embedded in the oxygen evolving center of photosystem II. New molecular and quantum insights into the mechanism of the O–O bond formation
3. MO-Theoretical Elucidation of Spin Alignments in Organic Magnetic Crystals
4. Geometric, electronic and spin structures of the CaMn4O5 catalyst for water oxidation in oxygen-evolving photosystem II. Interplay between experiments and theoretical computations
5. Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O[sbnd]O bond formation
6. 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
7. Mechanism of Water Oxidation in Photosynthesis Elucidated by Interplay Between Experiment and Theory
8. 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
9. Water oxidation utilizing a ruthenium complex featuring a phenolic moiety inspired by the oxygen-evolving centre (OEC) of photosystem II
10. Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme
11. Exploring reaction pathways for the structural rearrangements of the Mn cluster induced by water binding in the S3 state of the oxygen evolving complex of photosystem II
12. A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O = O and O
13. Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems
14. UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes
15. The Nature of the Chemical Bonds of High-Valent Transition–Metal Oxo (M=O) and Peroxo (MOO) Compounds: A Historical Perspective of the Metal Oxyl–Radical Character by the Classical to Quantum Computations
16. Isolobal and isospin analogy between organic and inorganic open-shell molecules—Application to oxygenation reactions by active oxygen and oxy-radicals and water oxidation in the native and artificial photosynthesis
17. Mechanism of Water Oxidation in Photosynthesis Elucidated by Interplay Between Experiment and Theory
18. 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
19. Possibility of the right-opened Mn-oxo intermediate (R-oxo(4444)) among all nine intermediates in the S3 state of the oxygen-evolving complex of photosystem II revealed by large-scale QM/MM calculations
20. Concerted bond switching mechanism coupled with one-electron transfer for the oxygen-oxygen bond formation in the oxygen-evolving complex of photosystem II
21. A self-consistent first-principles calculation scheme for correlated electron systems
22. MCSCF-DFT based on an interacting reference system
23. Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II
24. Quantum Electrodynamical Density-matrix Functional Theory and Group-theoretical Consideration of its Solution
25. QED-SCF, MCSCF and Coupled-cluster Methods in Quantum Chemistry
26. Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn12- and Mn11Cr-acetate clusters)
27. Local magnetic structure due to inhomogeneity of interaction in S=1/2 antiferromagnetic chain
28. Switching dynamics between metastable ordered magnetic state and nonmagnetic ground state - A possible mechanism for photoinduced ferromagnetism -
29. Theoretical Elucidation of Geometrical Structures of the CaMn4O5 Cluster in Oxygen Evolving Complex of Photosystem II Scope and Applicability of Estimation Formulae of Structural Deformations via the Mixed-Valence and Jahn–Teller Effects
30. Approximate Spin Projection for Broken-Symmetry Method and Its Application
31. 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
32. Roles of the Flexible Primary Coordination Sphere of the Mn4CaOxCluster: What Are the Immediate Decay Products of theS3State?
33. Instability In Chemical Bonds: Uno Cascc, Resonating Ucc And Approximately Projected Ucc Methods To Quasi-Degenerate Electronic Systems
34. DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex
35. Roles of the Flexible Primary Coordination Sphere of the Mn4CaOx Cluster: What Are the Immediate Decay Products of the S-3 State?
36. Many-Band Effects in Superconductivity
37. Similarities of artificial photosystems by ruthenium oxo complexes and native water splitting systems
38. Performance of the coupled cluster and DFT methods for through-space magnetic interactions of nitroxide dimer
39. Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?
40. Electrons in Specific Molecular Systems
41. An oxyl/oxo mechanism for dioxygen bond formation in PSII revealed by X-ray free electron lasers
42. Opportunities for New Physics in Molecular Magnetism
43. Labile electronic and spin states of the CaMn4O5 cluster in the PSII system refined to the 1.9 Å X-ray resolution. UB3LYP computational results
44. Ab initio study of magnetic interactions of manganese-oxide clusters
45. Theoretical studies of d– d and d–π– d magnetic interactions in (EDT-TTFVO) 2FeBr 4 crystals
46. Theoretical studies of host–guest interaction in the cavity of the nanoporous [Rh 2bza 4pyz] n crystal
47. Theoretical study on singlet oxygen adsorption onto surface of graphene-like aromatic hydrocarbon molecules
48. Broken-symmetry natural orbital (BSNO)–Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds
49. Theory of chemical bonds in metalloenzymes XII: Electronic and spin structures of metallo–oxo and isoelectronic species and spin crossover phenomena in oxygenation reactions
50. Theoretical calculations of magnetic properties of the α-, β-, γ- and δ-phases of p-NPNN
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