43 results on '"Castro, Ludovic"'
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2. Experiments and DFT Computations Combine to Decipher Fe-Catalyzed Amidine Synthesis through Nitrene Transfer and Nitrile Insertion
3. Theoretical investigation of the reactivity of bispentamethylcyclopentadienyl uranium(IV) bisthiolate complexes with the heteroallene molecules CS2 and CO2
4. Fe‐Based Complexes as Styrene Aziridination Catalysts: Ligand Substitution Tunes Catalyst Activity
5. A Combined Experimental and Theoretical Study of the Versatile Reactivity of an Oxocerium(IV) Complex: Concerted Versus Reductive Addition
6. A Theoretical Outlook on the Stereoselectivity Origins of Isoselective Zirconocene Propylene Polymerization Catalysts
7. (C5Me5)2Y(μ-H)(μ-CH2C5Me4)Y(C5Me5) as a reservoir of electrons for the reduction of PhSSPh and CO2: A theoretical study
8. Dinitrogen functionalization at a ditantalum center. Balancing N2 displacement and N2 functionalization in the reaction of coordinated N2 with CS2
9. Reductive Disproportionation of CO2 with Bulky Divalent Samarium Complexes
10. Formation of Methane versus Benzene in the Reactions of (C 5 Me 5 ) 2 Th(CH 3 ) 2 with [CH 3 PPh 3 ]X (X=Cl, Br, I) Yielding Thorium‐Carbene or Thorium‐Ylide Complexes
11. Formation of Methane versus Benzene in the Reactions of (C 5 Me 5 ) 2 Th(CH 3 ) 2 with [CH 3 PPh 3 ]X (X=Cl, Br, I) Yielding Thorium‐Carbene or Thorium‐Ylide Complexes
12. Rational design of Fe catalysts for olefin aziridination through DFT-based mechanistic analysis
13. Concomitant Carboxylate and Oxalate Formation From the Activation of CO2by a Thorium(III) Complex
14. ChemInform Abstract: New Perspectives in Organolanthanide Chemistry from Redox to Bond Metathesis: Insights from Theory
15. Activation of Heteroallenes COxS2– x( x = 0–2): Experimental and Theoretical Evidence of the Synthetic Versatility of a Bulky Guanidinato Sm II Complex
16. Insights into structure and redox potential of lignin peroxidase from QM/MM calculations
17. New perspectives in organolanthanide chemistry from redox to bond metathesis: insights from theory
18. Formation of a Bridging Phosphinidene Thorium Complex
19. Are Solvent and Dispersion Effects Crucial in Olefin Polymerization DFT Calculations? Some Insights from Propylene Coordination and Insertion Reactions with Group 3 and 4 Metallocenes
20. ChemInform Abstract: Theoretical Treatment of One Electron Redox Transformation of a Small Molecule Using F‐Element Complexes
21. Theoretical treatment of one electron redox transformation of a small molecule using f-element complexes
22. Controlling selectivity in the reductive activation of CO2 by mixed sandwich uranium(iii) complexes
23. Calculations of One-Electron Redox Potentials of Oxoiron(IV) Porphyrin Complexes
24. Computational Insight into 103Rh Chemical Shift–Structure Correlations in Rhodium Bis(phosphine) Complexes
25. Oxo-Functionalization and Reduction of the Uranyl Ion through Lanthanide-Element Bond Homolysis: Synthetic, Structural, and Bonding Analysis of a Series of Singly Reduced Uranyl–Rare Earth 5f1-4fn Complexes
26. Reduction of Carbon Dioxide Promoted by a Dinuclear Tantalum Tetrahydride Complex
27. Decamethylscandocinium-hydrido-(perfluorophenyl)borate: fixation and tandem tris(perfluorophenyl)borane catalysed deoxygenative hydrosilation of carbon dioxide
28. Cleaving bonds in CH3OSO2CF3with [1,2,4-(Me3C)3C5H2]2CeH; an experimental and computational study
29. Cleavage of Carbon Monoxide Promoted by a Dinuclear Tantalum Tetrahydride Complex
30. Carbon Monoxide Activation via O-Bound CO Using Decamethylscandocinium–Hydridoborate Ion Pairs
31. Insights into the Mechanism of Reaction of [(C5Me5)2SmII(thf)2] with CO2 and COS by DFT Studies
32. Insight into the Reaction Mechanisms of (MeC5H4)3U with Isoelectronic Heteroallenes CS2, COS, PhN3, and PhNCO by DFT Studies: A Unique Pathway that Involves Bimetallic Complexes
33. Selectivity in the C–H Activation Reaction of CH3OSO2CH3 with [1,2,4-(Me3C)3C5H2]2CeH or [1,2,4-(Me3C)3C5H2][1,2-(Me3C)2-4-(Me2CCH2)C5H2]Ce: To Choose or Not To Choose
34. Formation of a Uranium Trithiocarbonate Complex via the Nucleophilic Addition of a Sulfide-Bridged Uranium Complex to CS2
35. Corrigendum: A Theoretical Study of Uranium(IV) Bis-Methyl Complexes: Towards the Predictive Formation of a Transient Uranium(IV) Carbene Complex
36. A Theoretical Study of Abiotic Methylation Reactions of Gaseous Elemental Mercury by Halogen-Containing Molecules
37. Theoretical study of the solvation of HgCl2, HgClOH, Hg(OH)2 and HgCl3−: a density functional theory cluster approach
38. Carbonate Formation from CO2 via Oxo versus Oxalate Pathway: Theoretical Investigations into the Mechanism of Uranium-Mediated Carbonate Formation
39. A DFT study of the reactivity of Cp2AnMe2 with pyridine N-oxide: Towards a predicted different reactivity of U/Pu and Np
40. A Theoretical Study of Uranium(IV) Bis‐Methyl Complexes: Towards the Predictive Formation of a Transient Uranium(IV) Carbene Complex
41. Are 5f Electrons Really Active in Organoactinide Reactivity? Some Insights from DFT Studies
42. A DFT study of the reactivity of actinidocenes (U, Np and Pu) with pyridine and pyridine N-oxide derivatives
43. A DFT study of the reactions of O3 with Hg° or Br−
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