174 results on '"Yamanaka, Shusuke"'
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2. Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst
3. Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme
4. 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
5. Development of broken-symmetry (BS) methods in chemical reactions. A theoretical view of water oxidation in photosystem II and related systems
6. UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes
7. Theoretical study of aerobic oxidation of alcohols over Au38 nanocluster by a two-step-modeling approach
8. Theoretical investigation of the effect of phosphate doping on the aggregation of Au atoms on an Al2O3 (0001) surface
9. Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn12- and Mn11Cr-acetate clusters)
10. Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions
11. Quantum mechanics study on synthetic model of copper-containing quercetin 2,4-dioxygenase
12. Effects of halogens on interactions between a reduced TiO2 (110) surface and noble metal atoms: A DFT study
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. Similarities of artificial photosystems by ruthenium oxo complexes and native water splitting systems
16. Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?
17. 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
18. Ab initio study of magnetic interactions of manganese-oxide clusters
19. Theoretical studies of d– d and d–π– d magnetic interactions in (EDT-TTFVO) 2FeBr 4 crystals
20. Theoretical studies of host–guest interaction in the cavity of the nanoporous [Rh 2bza 4pyz] n crystal
21. Theoretical study on singlet oxygen adsorption onto surface of graphene-like aromatic hydrocarbon molecules
22. Broken-symmetry natural orbital (BSNO)–Mk-MRCC study on the exchange coupling in the binuclear copper(II) compounds
23. Singlet–triplet energy gap for trimethylenemethane, oxyallyl diradical, and related species: single- and multireference computational results
24. Symmetry and broken symmetry in molecular orbital description of unstable molecules IV: comparison between single- and multi-reference computational results for antiaromtic molecules
25. Quantum spin correction scheme based on spin-correlation functional for Kohn–Sham spin density functional theory
26. A GSO–HDFT study of noncollinear spin structures of [2Fe–2S] cluster
27. Theoretical studies on ferromagnetic behavior of [Cr(C 5(CH 3) 5) 2] +[TCNE] − and [Mn(C 5(CH 3) 5) 2] +[TCNQ] −
28. Assignments of the Mössbauer spectra of an inorganic [8Fe–7S] complex based on the first-principle calculations
29. Approximately spin-projected geometry optimization method and its application to di-chromium systems
30. Effect of surface interactions on spin contamination errors of homogeneous spin dimers, chains, and films: model calculations of Au/MgO and Au/BaO systems.
31. Theory of chemical bonds in metalloenzymes XXIV electronic and spin structures of FeMoco and Fe-S clusters by classical and quantum computing.
32. Theoretical Investigation of the Heterojunction Effect on the Catalytic Activity and Selectivity of an Au@NiO Core–Shell Catalyst in Aerobic Oxidation.
33. Multireference character of 1,3-dipolar cycloaddition of ozone with ethylene and acrylonitrile
34. Reinvestigation of the reaction of ethylene and singlet oxygen by the approximate spin projection method. comparison with multireference coupled-cluster calculations
35. Theoretical investigation of the magnetic interactions of [Ni.sub.9] complexes
36. Hydrogen bond donors and acceptors are generally depolarized in α‐helices as revealed by a molecular tailoring approach.
37. Free energy reaction root mapping of alanine tripeptide in water.
38. Theoretical and computational investigations of geometrical, electronic and spin structures of the CaMn4OX (X = 5, 6) cluster in the Kok cycle Si (i = 0–3) of oxygen evolving complex of photosystem II
39. UNO DMRG CAS CI calculations of binuclear manganese complex Mn(IV)2O2(NHCHCO2)4: Scope and applicability of Heisenberg model.
40. Theoretical study of correlations between the coordination structures and catalytic activities in polymer‐stabilized au nanocluster catalysts.
41. Ab initio density functional approach for noncollinear molecular magnetism of multicenter metal clusters
42. Automated Search of Minimum Free‐Energy Path by Umbrella Integration.
43. Theory of chemical bonds in metalloenzymes XXI. Possible mechanisms of water oxidation in oxygen evolving complex of photosystem II.
44. Full-valence density matrix renormalisation group calculations on meta-benzyne based on unrestricted natural orbitals. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicals.
45. UNO DMRG CASCI calculations of effective exchange integrals for m -phenylene-bis-methylene spin clusters.
46. Nearsightedness-related indices of finite systems based on linear response function: one-dimensional cases.
47. QM/MM study of hydrolysis of arginine catalysed by arginase.
48. Linear response function of the Mayer bond order: an indicator to describe intrinsic chemical reactivity of molecules.
49. Theoretical modelling of biomolecular systems I. Large-scale QM/MM calculations of hydrogen-bonding networks of the oxygen evolving complex of photosystem II.
50. Theoretical Investigation on Nearsightedness of Finite Model and Molecular Systems Based on Linear Response Function Analysis.
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