56 results on '"Michel, Carine"'
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2. Role of Oxidizing Conditions in the Dispersion of Supported Platinum Nanoparticles Explored by Ab Initio Modeling
3. Lessons Learned from Semiempirical Methods for the Li-Ion Battery Solid Electrolyte Interphase
4. Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal Surfaces.
5. Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal Surfaces
6. A Joint DFT-kMC Study To Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss during Calendar Aging of Li-Metal Batteries.
7. Unraveling the Role of H2 and NH3 in the Amination of Isohexides over a Ru/C Catalyst.
8. Toward a Realistic Surface State of Ru in Aqueous and Gaseous Environments.
9. How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?
10. Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface.
11. Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface
12. Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces.
13. The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations.
14. DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
15. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations.
16. Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation
17. Influence of Capping Ligands on the Catalytic Performances of Cobalt Nanoparticles Prepared with the Organometallic Route
18. Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)
19. Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation.
20. Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces.
21. Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media.
22. Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface.
23. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations
24. Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces
25. Acidic Properties of Alkaline-Earth Phosphates Determined by an Experimental-Theoretical Approach
26. Importance of the decoration in shaped cobalt nanoparticles in the acceptor-less secondary alcohol dehydrogenationElectronic supplementary information (ESI) available: Detailed synthesis protocols of cobalt nanoparticles, results of physicochemical characterization, additional data connected with catalytic activity and DFT data. See DOI: 10.1039/d0cy00390e
27. Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface
28. C–H Activation and Proton Transfer Initiate Alkene Metathesis Activity of the Tungsten(IV)–Oxo Complex.
29. Wearing prisms to hear differently: After-effects of prism adaptation on auditory perception
30. Theoretical insight into the origin of the electrochemical promotion of ethylene oxidation on ruthenium oxideElectronic supplementary information (ESI) available. See DOI: 10.1039/c9cy01421g
31. C–H Activation and Proton Transfer Initiate Alkene Metathesis Activity of the Tungsten(IV)–Oxo Complex
32. Adsorption and Decomposition of Formic Acid on Cobalt(0001)
33. Force Field for Water over Pt(111): Development, Assessment, and Comparison
34. Rational design of heterogeneous catalysts for biomass conversion – Inputs from computational chemistry
35. Direct n-octanol amination by ammonia on supported Ni and Pd catalysts: activity is enhanced by “spectator” ammonia adsorbatesElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cy02208e
36. Unsupported shaped cobalt nanoparticles as efficient and recyclable catalysts for the solvent-free acceptorless dehydrogenation of alcoholsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cy02089a
37. Supported gold–nickel nano-alloy as a highly efficient catalyst in levulinic acid hydrogenation with formic acid as an internal hydrogen sourceElectronic supplementary information (ESI) available: Description of the preparation method of monometallic catalysts; details of characterization techniques; Fig. S1 shows the energy profiles for the formic acid decomposition through the carboxylate pathway on Au(111), Ni(111) and Au–Ni(111); Fig. S2 and S3 represent the computed structures of the intermediates and transition states on Au–Ni(111); Fig. S4 represents the computed Gibbs energy profiles for Au, Ni and Au–Ni surfaces with HCOOH dehydration viaCOOH; Fig. S5 shows the XPS spectra of the Au–Ni catalyst; Table S1 shows the activity of selected catalysts in FALA with gas phase selectivity; Table S2 shows the activity of the Au–Ni catalyst in reuse FALA tests; Table S3 shows ToF-SIMS analysis results of the catalyst surface. See DOI: 10.1039/c8cy00462e
38. Adsorption and Decomposition of a Lignin β-O-4 Linkage Model, 2-Phenoxyethanol, on Pt(111): Combination of Experiments and First-Principles Calculations
39. CO Chemisorption on Ultrathin MgO-Supported Palladium Nanoparticles
40. Formation of Acrylates from Ethylene and CO2on Ni Complexes: A MechanisticViewpoint from a Hybrid DFT Approach.
41. Towards more accurate prediction of activation energies for polyalcohol dehydrogenation on transition metal catalysts in waterElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cy00865h
42. Trade-Off between Accuracy and Universality in Linear Energy Relations for Alcohol Dehydrogenation on Transition Metals
43. Cu(bipy)2+/TEMPO-Catalyzed Oxidation of Alcohols: Radical or Nonradical Mechanism?
44. Activation of the C–H Bond by Electrophilic Attack: Theoretical Study of the Reaction Mechanism of the Aerobic Oxidation of Alcohols to Aldehydes by the Cu(bipy)2+/2,2,6,6-TetramethylpiperidinyI-1-oxy Cocatalyst System.
45. What Singles out the FeO2+ Moiety? A Density-Functional Theory Study of the Methane-to-Methanol Reaction Catalyzed by the First Row Transition-Metal Oxide Dications MO(H2O)p2+, M = V-Cu.
46. Multiscale Modeling of Chemistry in Water: Are We There Yet?
47. Prism adaptation by mental practice
48. On the key role of hydroxyl groups in platinum-catalysed alcohol oxidation in aqueous mediumElectronic supplementary information (ESI) available. See DOI: 10.1039/c2cy20363d
49. Unravelling the Mechanism of Glycerol Hydrogenolysis over Rhodium Catalyst through Combined Experimental–Theoretical Investigations
50. Left minineglect or inverse pseudoneglect in children withdyslexia
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