729 results on '"Okumura, Mitsutaka"'
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2. Theoretical investigation of CO oxidation over polyoxometalate-supported Au cluster catalyst
3. Variation in spin contamination and diradical character with distance between a singlet biradical molecule and surface
4. Pt/CeO2 with residual chloride as reusable soft Lewis acid catalysts: Application to highly efficient isomerization of allylic esters
5. Partial oxidation of propylene with H2 and O2 over Au supported on ZrO2 with different structural and surface properties
6. Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme
7. Theoretical Investigation of Propylene Epoxidation Using H2 and O2 Over Titanosilicate-Supported Au Catalysts.
8. Theoretical study of selective hydrogenolysis of methyl vinyl carbinol over Au-Ni bimetallic catalyst: Toward constructing a working hypothesis for the role of dichloroethane solvent and perimeter sites
9. UNO(ULO) active space for multireference calculations on classical and quantum computers. Revisit to the iron-sulfur complexes
10. Effect of ceria and zirconia supports on NO reduction over platinum-group metal catalysts: A DFT study with comparative experiments
11. Theoretical study of aerobic oxidation of alcohols over Au38 nanocluster by a two-step-modeling approach
12. Theoretical Investigation of Allyl Alcohol Isomerization Over NiO-Supported Au Catalysts
13. Theoretical investigation of the effect of phosphate doping on the aggregation of Au atoms on an Al2O3 (0001) surface
14. Adsorption and thermal reactivity of dimethyl trisulfide on a Au(111) single-crystal surface
15. Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(0 0 1) surface: First application of approximate spin projection (AP) method to plane wave basis
16. Clarification of the interaction between Au atoms and the anatase TiO2 (112) surface using density functional theory
17. Theoretical Study on TiOOH Production over Au/TiO2 Catalyst —Support Dependency of Propylene Oxide Production—
18. Ab initio computations of zero-field splitting parameters and effective exchange integrals for single-molecule magnets (Mn12- and Mn11Cr-acetate clusters)
19. Theoretical study on relationship between spin structure and electron conductivity of one-dimensional tri-nickel(II) complex
20. Quantum mechanics study on synthetic model of copper-containing quercetin 2,4-dioxygenase
21. Assessment of semi-empirical molecular orbital calculations for describing magnetic interactions
22. Chloride-free and water-soluble Au complex for preparation of supported small nanoparticles by impregnation method
23. Effects of halogens on interactions between a reduced TiO2 (110) surface and noble metal atoms: A DFT study
24. Advances in polymer-stabilized Au nano-cluster catalysis : Interplay of theoretical calculations and experiments
25. Interplay of theoretical calculations and experiments for a study of catalysis by gold
26. Ab-initio study of the strain tuning method for improving Li diffusion performance of the LiCoO2 cathode material in lithium-ion batteries
27. Detailed Mechanical Characterization of LiCoO2 and LiNi0.33Co0.33Mn0.33O2 Cathode Materials Using DFT Calculations
28. Improved mechanical characterization of the LiCoO2 cathode material by ab-initio calculations using density functional theory
29. High NOx Reduction Activity of an Ultrathin Zirconia Film Covering a Cu Surface: A DFT Study
30. Instability In Chemical Bonds: Uno Cascc, Resonating Ucc And Approximately Projected Ucc Methods To Quasi-Degenerate Electronic Systems
31. DFT study of CO oxidation over Au/TiO2(1 1 0): The extent of the reactive perimeter zone
32. Preparation of Agcore/Aushell bimetallic nanoparticles from physical mixtures of Au clusters and Ag ions under dark conditions and their catalytic activity for aerobic glucose oxidation
33. Supported Noble Metal Catalysts and Adsorbents with Soft Lewis Acid Functions.
34. Selective adsorption of 1,3-dimethyltrisulfane (DMTS) responsible for aged odour in Japanese sake using supported gold nanoparticles
35. Toward a translational molecular ratchet: face-selective translation coincident with deuteration in a pseudo-rotaxane
36. DFT calculations of effective exchange integrals at the complete basis set limit on oxo-vanadium ring complex
37. Photophysical properties of mono- and di-nuclear platinum(II) complexes with the tridentate ligand 2-phenyl-6-(1H-pyrazol-3-yl)-pyridine: A DFT and TDDFT study
38. Crown Jewel catalyst: How neighboring atoms affect the catalytic activity of top Au atoms?
39. DFT calculations for chlorine elimination from chlorine-adsorbed gold clusters by hydrogen
40. A quantum chemical study on polymerization catalysts for polyesters: Catalytic performance of chelated complexes of titanium
41. Gold/Substituted Hydroxyapatites for Oxidative Esterification: Control of Thin Apatite Layer on Gold Based on Strong Metal–Support Interaction (SMSI) Results in High Activity.
42. Performance of the coupled cluster and DFT methods for through-space magnetic interactions of nitroxide dimer
43. A quantum chemical study on the thermal degradation reaction of polyesters
44. Does B3LYP correctly describe magnetism of manganese complexes with various oxidation numbers and various structural motifs?
45. Methodology for Analysing Surface-immobilised Diradical Character and Theoretical Investigation of Surface Effects
46. Theoretical Study on TiOOH Production over Au/TiO2Catalyst —Support Dependency of Propylene Oxide Production—
47. 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
48. Theoretical studies of d– d and d–π– d magnetic interactions in (EDT-TTFVO) 2FeBr 4 crystals
49. Theoretical studies of host–guest interaction in the cavity of the nanoporous [Rh 2bza 4pyz] n crystal
50. Ab initio study of magnetic interactions of manganese-oxide clusters
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