35 results on '"Yamanaka, Shusuke"'
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2. 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
3. Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems
4. UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes
5. Theoretical study of aerobic oxidation of alcohols over Au38 nanocluster by a two-step-modeling approach
6. Theoretical investigation of the effect of phosphate doping on the aggregation of Au atoms on an Al2O3 (0001) surface
7. Quantum mechanics study on synthetic model of copper-containing quercetin 2,4-dioxygenase
8. Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions
9. Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn12- and Mn11Cr-acetate clusters)
10. Effects of halogens on interactions between a reduced TiO 2 (110) surface and noble metal atoms: A DFT study
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. DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex
14. DFT calculations for chlorine elimination from chlorine-adsorbed gold clusters by hydrogen
15. Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?
16. Theoretical studies of d–d and d–π–d magnetic interactions in (EDT-TTFVO)2FeBr4 crystals
17. Theoretical studies of host–guest interaction in the cavity of the nanoporous [Rh2bza4pyz]n crystal
18. Ab initio study of magnetic interactions of manganese-oxide clusters
19. Theoretical study on singlet oxygen adsorption onto surface of graphene-like aromatic hydrocarbon molecules
20. 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
21. Broken-symmetry natural orbital (BSNO)–Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds
22. A broken-symmetry study on the automerization of cyclobutadiene. Comparison with UNO- and DNO-MRCC methods
23. Approximately spin-projected geometry optimization method and its application to di-chromium systems
24. A GSO–HDFT study of noncollinear spin structures of [2Fe–2S] cluster
25. Theoretical studies on ferromagnetic behavior of [Cr(C5(CH3)5)2]+[TCNE]− and [Mn(C5(CH3)5)2]+[TCNQ]−
26. Quantum spin correction scheme based on spin-correlation functional for Kohn–Sham spin density functional theory
27. Hybrid-density functional study of magnetism and ligand control in Ni9 complexes
28. Ab initio GSO-DFT study of spin-frustrated transition metal systems
29. Theoretical study on the magnetic interactions of active site in hemerythrin
30. A theoretical study of zero-field splitting of organic biradicals
31. Formulation of master equation approach involving spin–phonon coupling: Toward an understanding of spin dynamics in magnetic dendrimers
32. Electronic and spin structures of manganese clusters in the photosynthesis II system
33. Density functional study of zero-field splitting
34. Ab initio density functional approach for noncollinear molecular magnetism of multicenter metal clusters
35. Density functional study of tetrahedral manganese clusters
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