70 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 Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase
4. Gaussian Attractive Potential for Carboxylate/Cobalt Surface Interactions
5. Machine Learning-Based Prediction of Activation Energies for Chemical Reactions on Metal Surfaces
6. Gaussian Attractive Potential for Carboxylate/Cobalt Surface Interactions
7. Machine learning-based prediction of activation energies for chemical reactions on metal surfaces
8. A Joint DFT-kMC Study To Model Ethylene Carbonate Decomposition Reactions: SEI Formation, Growth, and Capacity Loss during Calendar Aging of Li-Metal Batteries
9. Unraveling the Role of H2 and NH3 in the Amination of Isohexides over a Ru/C Catalyst
10. Machine learning-based prediction of activation energies for chemical reactions on metal surfaces
11. Toward a Realistic Surface State of Ru in Aqueous and Gaseous Environments
12. Towards a Realistic Surface State of Ru in Aqueous and Gaseous Environments
13. Beyond single-crystal surfaces: The GAL21 water/metal force field
14. Beyond single-crystal surfaces: The GAL21 water/metal force field
15. How to Gain Atomistic Insights on Reactions at the Water/Solid Interface?
16. Mechanistic Investigation and Free Energies of the Reactive Adsorption of Ethanol at the Alumina/Water Interface
17. Co–Ru Nanoalloy Catalysts for the Acceptorless Dehydrogenation of Alcohols
18. Mechanistic investigation and free energies of the reactive adsorption of ethanol at the alumina/water interface
19. Facile soft-chemistry synthesis of Co-Ru nanoalloys: influence of the composition on the catalytic activity for the acceptorless dehydrogenation of alcohols.
20. Transferable Gaussian Attractive Potentials for Organic/Oxide Interfaces
21. Structural Characterization of Phosphate Species Adsorbed on γ-Alumina by Combining DNP Surface Enhanced NMR Spectroscopy and DFT Calculations
22. Mechanistic investigation and free energies of the reactive adsorption of ethanol at the alumina/water interface
23. DockOnSurf: A Python Code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
24. DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
25. DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
26. Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation
27. Influence of Capping Ligands on the Catalytic Performances of Cobalt Nanoparticles Prepared with the Organometallic Route
28. DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces
29. Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces
30. Transferable Gaussian Attractive Potentials for Organic/oxide Interfaces
31. The Impact of Water on Ru-Catalyzed Olefin Metathesis: Potent Deactivating Effects Even at Low Water Concentrations
32. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations
33. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations
34. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations
35. Demystifying the Atomistic Origin of the Electric Field Effect on Methane Oxidation
36. Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations
37. Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces
38. Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces
39. Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces
40. Hydroxide-Induced Degradation of Olefin Metathesis Catalysts: A Challenge for Metathesis in Alkaline Media
41. Ten Facets, One Force Field: The GAL19 Force Field for Water - Noble Metal Interfaces
42. Acidic Properties of Alkaline-Earth Phosphates Determined by an Experimental-Theoretical Approach
43. Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface
44. Correction to “Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water”
45. Unraveling the Role of Base and Catalyst Polarization in Alcohol Oxidation on Au and Pt in Water
46. C–H Activation and Proton Transfer Initiate Alkene Metathesis Activity of the Tungsten(IV)–Oxo Complex
47. Adsorption and Decomposition of Formic Acid on Cobalt(0001)
48. Force Field for Water over Pt(111): Development, Assessment, and Comparison
49. Structuration and Dynamics of Interfacial Liquid Water at Hydrated γ-Alumina Determined by ab Initio Molecular Simulations: Implications for Nanoparticle Stability
50. Trends and Control in the Nitridation of Transition-Metal Surfaces
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