23 results on '"Duca, Dario"'
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2. Computational investigation of isoeugenol transformations on a platinum cluster – I: Direct deoxygenation to propylcyclohexane
3. Empathes: A general code for nudged elastic band transition states search
4. DFT and kinetic evidences of the preferential CO oxidation pattern of manganese dioxide catalysts in hydrogen stream (PROX)
5. Structural, energetic and kinetic database of catalytic reactions: Benzyl alcohol to benzaldehyde oxidation on MnOx clusters
6. Benzyl alcohol to benzaldehyde oxidation on MnOx clusters: Unraveling atomistic features
7. Disclosing the emissive surface traps in green-emitting carbon nanodots
8. DFT insights into the oxygen-assisted selective oxidation of benzyl alcohol on manganese dioxide catalysts
9. Alkane dehydrogenation on defective BN quasi-molecular nanoflakes: DFT studies
10. In situ ATR-IR studies in aqueous phase reforming of hydroxyacetone on Pt/ZrO2 and Pt/AlO(OH) catalysts: The role of aldol condensation
11. Hydrogenolysis of hydroxymatairesinol on Y derived catalysts: A computational study
12. Corrigendum to “Hydro-dimerization of PtCl2(C2H4)2: Model reaction to capture details on catalytic mechanisms” [J. Mol. Catal. A: Chem. 227 (2005) 173–181]
13. Hydro-dimerization of Pt2Cl2(C2H4)2: model reaction to capture details on catalytic mechanisms
14. Erratum to “New time-dependent Monte Carlo algorithm designed to model three-phase batch reactor processes: applications on 2,4-dinitro-toluene hydrogenation on Pd/C catalysts” [Chem. Eng. J. 91 (2003) 133–142]
15. Hydrogenation of 2,4-Dinitro-toluene on Pd/C Catalysts: Computational Study on the Influence of the Molecular Adsorption Modes and of Steric Hindrance and Metal Dispersion on the Reaction Mechanism
16. Ab initio study of structure and energetics of species involved in the 2,4-dinitro-toluene hydrogenation on Pd catalysts
17. N -Diphenylmethyl-2-propenamide: theoretical study of the structure and interaction with a DNA model system
18. Theoretical evaluation of structures and energetics involved in the hydrogenation of hydrocarbons on palladium surfaces
19. Theoretical calculation of the vibrational spectra of cis-cis-cyclooctadienes in the vapour phase
20. Analysis by size exclusion chromatography (SEC) of catalytic materials: The fractal properties and the pore size distribution of pumice
21. Ab initio evaluation of the equilibria between isomeric cyclooctadienes
22. Monte Carlo Simulation of Ethylene Hydrogenation on Pt Catalysts
23. In situ ATR-IR studies in aqueous phase reforming of hydroxyacetone on Pt/ZrO2 and Pt/AlO(OH) catalysts: The role of aldol condensation
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