Publications
Citations per year
Publications
Citations
Collaborators
Research Articles
2024
76. Unlocking the metalation applications of TMP-powered Fe and Co(II) bis(amides): Synthesis, structure and mechanistic insights
75. Challenges in the computational modelling of bimetallic C–H activation processes
74. Sustainable electrosynthesis of cyclohexanone oxime through nitrate reduction on a Zn-Cu alloy catalyst
73. Solvent effects in the electrochemical reduction of hydrogen cyanide for ambient ammonia production on a Ni cathode
72. Insights on the palladium(II)-catalyzed Wacker-type oxidation of styrene with hydrogen peroxide and tert-butyl hydroperoxide
2023
71. Efficient mapping of CO adsorption on Cu1−xMx bimetallic alloys via machine learning
70. The importance of surface coverages in the rational design of electrocatalysts
69. Size-dependent activity of carbon dots for photocatalytic H2 generation
68. Redox-couple assisted CO2 capture on solid-electrolyte reactor
67. Interaction and energy decomposition analyses to predict stability of tetraaryl square planar cobalt complexes
66. FEFOS: A method to derive oxide formation energies from oxidation states
65. Sodium mediated deprotonative borylation of arenes using sterically demanding B(CH2SiMe3)3: Unlocking polybasic behaviour and competing lateral borane sodiation
64. Enabling heterogeneous catalysis to achieve carbon neutrality: Directional catalytic conversion of CO2 into carboxylic acids
63. Demonstrating the source of inherent instability in NiFe LDH-based OER electrocatalysts
62. Problematic ArF-Alkynyl coupling with fluorinated aryls. From partial success with alkynyl stannanes to efficient solutions via mechanistic understanding of the hidden complexity
2022
61. Building square planar cobalt(II) complexes via sodium mediated cobaltation of fluoroarenes
60. Interrogating the oxygen evolution reaction mechanism at the atomic scale
59. Rational design of water oxidation catalysts informed by computational and experimental investigations
58. γ-Agostic interactions in (MesCCC)Fe-Mes(L) complexes
57. Reaction descriptors for the oxygen evolution reaction: Recent advances, challenges and opportunities
56. Secondary coordination sphere influences the formation of Fe(III)-O or Fe(III)-OH complexes in nitrite reduction: A synthetic and computational study
55. Tuning the local chemical environment of ZnSe quantum dots with dithiols towards photocatalytic CO2 reduction
2021
54. Chiroptically active 1D ultrathin AuAg nanostructures
53. Investigations of the effect of H2 in CO oxidation over ceria catalysts
52. Elucidating the role of the metal catalyst and oxide support in Ru/CeO2 catalysed CO2 methanation
51. Applying active learning to the screening of molecular oxygen evolution catalysts
50. A computational study of the electrochemical cyanide reduction
for ambient ammonia production on a nickel cathode
for ambient ammonia production on a nickel cathode
49. High-throughput screening and rational design to drive discovery in molecular water oxidation catalysis
48. Imidazolium-modification enhances photocatalytic CO2 reduction on ZnSe quantum dots
47. Facilitating ferration of aromatic substrates through intramolecular sodium mediation
46. Fundamental insights and rational design of low-cost polyoxometalates for the oxygen evolution reaction
2020
45. Faster hydrogen production in alkaline media
44. Synthetic approaches to metallo-supramolecular Co(II) polygons and potential use for H2O oxidation
43. Cobalt-catalyzed ammonia borane dehydrogenation: Mechanistic insight and isolation of a cobalt hydride-amidoborane complex
42. Discerning activity and inactivity in earth-abundant molecular oxygen evolution catalysts
41. Insights into the oxygen vacancy filling mechanism in CuO/CeO2 catalysts: A key step toward high selectivity in preferential CO oxidation
2019
40. Effect of chiral ligand concentration and binding mode on chiroptical activity of CdSe/CdS quantum dots
39. Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential
38. Selective high-temperature CO2 electrolysis enabled by oxidized carbon intermediates
37. Untangling cooperative effects of pyridinic and graphitic nitrogen sites at metal-free N-doped carbon electrocatalysts for the oxygen reduction reaction
36. Influence of carbon nanostructure and oxygen moieties on dopamine adsorption and charge transfer kinetics at glassy carbon surfaces
35. RhIAr/AuIAr’ Transmetalation, a case of group exchange pivoting on formation of M-M’ bonds via oxidative insertion
2018
34. Experimental and computational study of dopamine as an electrochemical probe of the surface nanostructure of graphitized N-doped carbon
33. Copper silver thin films with metastable miscibility for oxygen reduction electrocatalysis in alkaline electrolytes
32. Mimicking class I b Mn2-ribonucleotide reductase: A MnII2 complex and its reaction with superoxide
31. Hidden aryl-exchange processes in stable 16e RhIII [RhCp*Ar2] complexes, and their unexpected transmetalation mechanism
30. Computational modelling of water oxidation catalysts
2017
29. Equilibrium oxygen redox capacity of ultrathin CeO2-δ depends non-monotonically on large biaxial strain
28. Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands
27. Rhodium complexes promoting C–O bond formation in reactions with oxygen: The role of superoxo species
26. Mechanistic insights into heterogeneous methane activation
2016
25. Two-dimensional materials as catalysts for energy conversion
24. Gold-supported cerium-doped NiOx catalysts for water oxidation
23. Homogeneously dispersed multimetal oxygen-evolving catalysts
22. Computationally probing the performance of hybrid, heterogeneous and homogeneous Ir-based catalysts for water oxidation
21. Dramatic mechanistic switch in Sn/AuI group exchanges: Transmetalation vs. oxidative addition
20. Understanding and tuning the intrinsic hydrophobicity of rare-earth oxides: A DFT+U study
2015
19. Enhancing catalytic CO oxidation over Co3O4 nanowires by substituting Co2+ with Cu2+
18. When the solvent locks the cage: Theoretical insight into the transmetalation of MOF-5 lattices and its kinetic limitations
17. Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT+U study
16. Structure, activity, and deactivation mechanisms in double metal cyanide catalysts in the production of polyols
2014
15. Unique reaction path in heterogeneous catalysis: The concerted semi-hydrogenation of propyne to propene on CeO2
14. Homolytic products from heterolytic paths in H2 dissociation on metal oxides: The example of CeO2
2013
13. Promoted ceria: A structural, catalytic, and computational study
12. How theoretical simulations can address the structure and activity of nanoparticles
11. Stille coupling involving bulky groups feasible with gold cocatalyst
10. Computational perspective on Pd-catalyzed C–C cross-coupling reaction mechanisms
9. Book chapter: C–C bond formation
8. Book: A theoretical study on Pd-catalyzed cross-coupling reactions
2012
7. Coordination chemistry of new chiral P,N ferrocenyl ligands with half-sandwich ruthenium(II), rhodium(III), and iridium(III) complexes
6. Mechanistic exploration of the Pd-catalyzed copper-free Sonogashira reaction
2011
5. Mechanistic analysis of iridium(III) catalyzed direct sp2 C-H arylation: A DFT study
4. Cationic intermediates in the Pd-catalyzed Negishi coupling. Kinetic and DFT study of alternative transmetalation pathways in the Me-Me coupling of ZnMe2 and trans-PdMeCl(PMePh2)2
3. Book chapter: Theoretical evaluation of phosphine effects in cross-coupling reactions
2010
2. Palladium roundtrip in the Negishi coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: Experimental and DFT study of the transmetalation step
2009
1. The C-C reductive elimination in palladium complexes, and the role of coupling additives. A DFT study supported by experiment
