Citations per year



Research Pre-Prints



1. Universal Scaling Relations for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential

Craig, M. J.; Coulter, G. O.; Dolan, E. T.; Soriano-López, J.; Mates-Torres, E.; Schmitt, W.; García-Melchor, M. ChemRXiv. 2019, DOI: 10.26434/chemrxiv.7963592.v2


Research Articles


Not Available
47. Experimental and Theoretical Investigations on the Ru/CeO2 Catalyzed CO2 Methanation Mechanism

López-Rodríguez, S.; Davó-Quiñoneroa, A.; Bailón-García, E.; Lozano-Castelló, D.; García-Melchor, M.; Herrerac, F. C.; Pellegrin, E.; Escudero, C.; Bueno-López, A. Submitted.


46. Fundamental Insights and Rational Design of Low-Cost Polyoxometalates for the Oxygen Evolution Reaction

Craig, M. J.; Barda-Chatain, R.; García-Melchor, M. J. Catal. 2020, 393, 202.


45. Faster Hydrogen Production in Alkaline Media

Craig, M. J.; García-Melchor, M. Nat. Catal., 2020, 3, 967.


44. Synthetic Approaches to Metallo-Supramolecular Co(II) Polygons and Potential use for H2O Oxidation

Ako, A. M.; Kathalikkattil, A. C.; Elliott, R.; Soriano-López, J.; McKeogh, I. M.; Zubair, M.; Twamley, B.; Zhu, N.; García-Melchor, M.; Kruger, P. E.; Schmitt, W. Inorg. Chem. 2020, 59, 14432.


43. Cobalt-Catalyzed Ammonia Borane Dehydrogenation: Mechanistic Insight and Isolation of a Cobalt Hydride-Amidoborane Complex

Nugent, J. W.; García-Melchor, M.; Fout, A. R. Organometallics, 2020, 39, 2917.


42. Discerning Activity and Inactivity in Earth-Abundant Molecular Oxygen Evolution Catalysts

Craig, M. J.; García-Melchor, M. ChemCatChem, 2020, 12, 4775.


41. Insights into the Oxygen Vacancy Filling Mechanism in CuO/CeO2 Catalysts: A Key Step Toward High Selectivity in Preferential CO Oxidation

Davó-Quiñonero, A.; Bailón-García, E.; López-Rodríguez, S.; Juan-Juan, J.; Lozano-Castelló, D.; García-Melchor, M.; Herrera, F. C.; Pellegrin, E.; Escudero, C.; Bueno-López, A. ACS Catal., 2020, 10, 6532.



40. The Effect of Chiral Ligand Concentration and Binding Mode on Chiroptical Activity of CdSe/CdS Quantum Dots

Kuznetsova, V.; Mates-Torres, E.; Prochukhan, N.; Marcastel, M.; Purcell-Milton, F.; O’Brien, J.; Visheratina, Anastasia; Martínez-Carmona, M.; Gromova, Y.; García-Melchor, M.; Gun’ko, Y. ACS Nano, 2019, 13, 13560.


39. Universal Scaling Relations for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential

Craig, M. J.; Coulter, G. O.; Dolan, E. T.; Soriano-López, J.; Mates-Torres, E.; Schmitt, W.; García-Melchor, M. Nature Commun. 2019. 10, 4993. Highlighted in:; Trinity News; Silicon Republic; Nat. Commun. Editors’ Highlights; Inverse; Hydrogen Fuel News; Nature World News; Chemistry World; Azo Clean Tech.


38. Selective High-Temperature CO2 Electrolysis Enabled by Oxidized Carbon Intermediates

Skafte, T. L.; Guan, Z.; Machala, M. L.; Gopal, C. B.; Monti, M.; Martinez, L.; Stamate, E.; Sanna, S.; Garrido Torres, J. A.; Crumlin, E. J.; García-Melchor, M.; Bajdich, M.; Chueh, W. C.; Graves, C. Nature Energy, 2019, 4, 846–855. Highlighted in: Sciencemag; Science Daily.


37. Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction

Behan, J. A.; Mates-Torres, E.; Stamatin, S. N.; Domínguez, C.; Iannaci, A.; Fleischer, K.; Hoque, Md. K.; Perova, T. S.; García-Melchor, M.; Colavita, P. E. Small, 2019, 1902081. Highlighted in: Journal Front Cover.


36. Influence of Carbon Nanostructure and Oxygen Moieties on Dopamine Adsorption and Charge Transfer Kinetics at Glassy Carbon Surfaces

Behan, J. A.; Grajkowskia, F.; Jayasundara, D. R.; Vilella-Arribas, L.; García-Melchor, M.; Colavita, P. E. Electrochim. Acta, 2019, 304, 221–230.


35. RhIAr/AuIAr’ Transmetalation, a Case of Group Exchange Pivoting on Formation of M-M’ Bonds via Oxidative Insertion

Peñas-Defrutos, M.; Bartolomé, C.; García-Melchor, M.; Espinet, P. Angew. Chem. Int. Ed. 2019. 58, 1–6.



34. Experimental and Computational Study of Dopamine as an Electrochemical Probe of the Surface Nanostructure of Graphitized N-Doped Carbon

Behan, J. A.; Hoque, Md. K.; Stamatin, S.; Perova, T.; Vilella, L.; García-Melchor, M.; Colavita, P. E. J. Phys. Chem. C, 2018, 122, 20763–20773.


33. Copper Silver Thin Films with Metastable Miscibility for Oxygen Reduction Electrocatalysis in Alkaline Electrolytes

Higgins, D.; Wette, M.; Gibbons, B. M.; Siahrostami, S.; Hahn, C.; Escudero-Escribano, M.; García-Melchor, M.; Ulissi, Z.; Davis, R. C.; Mehta, A.; Clemens, B. M.; Nørskov, J. K.; Jaramillo, T. F. ACS Appl. Energy Mater. 2018, 1, 1990–1999.


32. Mimicking Class I b Mn2-Ribonucleotide Reductase: A MnII2 Complex and Its Reaction with Superoxide

Magherusan, A. M.; Zhou, A.; Farquhar, E. R.; García-Melchor, M.; Twamley, B.; Que Jr., L.; McDonald, A. R. Angew. Chem. Int. Ed. 2018, 57, 918–922.


31. Hidden Aryl-Exchange Processes in Stable 16e RhIII [RhCp*Ar2] Complexes, and their Unexpected Transmetalation Mechanism

Peñas-Defrutos, M.; Bartolomé, C.; García-Melchor, M.; Espinet, P. Chem. Commun. 2018, 54, 984–987.


30. Computational Modelling of Water Oxidation Catalysts

Soriano-López, J.; Schmitt, W.; García-Melchor, M. Curr. Opin. Electrochem. 2018, 7, 22–30.



29. Equilibrium Oxygen Redox Capacity of Ultrathin CeO2-δ Depends Non-Monotonically on Large Biaxial Strain

Gopal, C. B.; García-Melchor, M.; Lee, S. C.; Shi, Y.; Monti, M.; Guan, Z.; Sinclair, R.; Bluhm, H.; Vojvodic, A.; Chueh, W. C. Nature Commun. 2017, 8, 15360. Highlighted in: US Department of Energy; Silicon Republic; Newswise; Science Daily;;


28. Edge Reactivity and Water-Assisted Dissociation on Cobalt Oxide Nanoislands

Fester, J.; García-Melchor, M.; Walton, A. S.; Bajdich, M.; Li, Z.; Lammich, L.; Vojvodic, A.; Lauritsen, J. V. Nature Commun. 2017, 8, 14169.


27. Rhodium Complexes Promoting C–O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species

Vilella, L.; García-Melchor, M.; Balcells, D.; Lledós, A.; López, J.; Sancho, S.; Villarroya, B.; del Río, M.; Ciriano, M.; Tejel, C. Chem. Eur. J. 2017, 23, 5232-5243. Featured as Frontispiece


26. Mechanistic Insights into Heterogeneous Methane Activation

Latimer, A. A.; Aljama, H.; Kakekhani, A.; Yoo, J. S.; Kulkarni, A.; Tsai, C.; García-Melchor, M.; Abild-Pedersen, F.; Nørskov, J. K. Phys. Chem. Chem. Phys. 2017, 19, 3575-3581.



25. Two-dimensional Materials as Catalysts for Energy Conversion

Siahrostami, S.; Tsai, C.; Karamad, M.; Koitz, R.; García-Melchor, M.; Bajdich, M.; Vojvodic, A.; Abild-Pedersen, F.; Nørskov, J. K.; Studt, F. Catal. Lett. 2016, 146, 1917-1921.


24. Gold-Supported Cerium-doped NiOx Catalysts for Water Oxidation

Desmond Ng, J. W.; García-Melchor, M.; Bajdich, M.; Kirk, C.; Chakthranont, P.; Vojvodic, A.; Jaramillo, T. F. Nature Energ. 2016, 1, 16053. Hot Paper


23. Homogeneously Dispersed Multimetal Oxygen-Evolving Catalysts

Zhang, B.; Zheng, X.; Voznyy, O.; Comin, R.; Bajdich, M.; García-Melchor, M.; Xu, J.; Liu, M.; Pelayo García de Arquer, F.; Thang Dinh, C.; Fan, F.; Yuan, M.; Yassitepe, E.; Janmohamed, A.; Chen, N.; Regier, T.; Han, L.; Xin, H. L.; Zheng, L.; Yang, H.; Vojvodic, A.; Sargent, E. H. Science, 2016, 352, 333-337. Hot Paper


22. Computationally Probing the Performance of Hybrid, Heterogeneous and Homogeneous Ir-based Catalysts for Water Oxidation

García-Melchor, M.; Vilella, L.; López, N.; Vojvodic, A. ChemCatChem, 2016, 8, 1792-1798. Highlighted in: Journal Front Cover


21. Dramatic Mechanistic Switch in Sn/AuI Group Exchanges: Transmetalation vs. Oxidative Addition

Carrasco, D.; García-Melchor, M.; Casares, J. A.; Espinet, P. Chem. Commun. 2016, 52, 4305-4308.


20. Understanding and tuning the intrinsic hydrophobicity of rare-earth oxides: A DFT+U study

Carchini, G.; García-Melchor, M.; Łodziana, Z.; López, N. ACS Appl. Mater. Interfaces 2016, 8, 152-160.



19. Enhancing Catalytic CO Oxidation over Co3O4 Nanowires by Substituting Co2+ with Cu2+

Zhou, M.; Cai, L.; Bajdich, M.; García-Melchor, M.; Li, H.; He, J.; Wilcox, J.; Wu, W.; Vojvodic, A.; Zheng, X. ACS Catal. 2015, 5, 4485-4491.


18. When the Solvent Locks the Cage: Theoretical Insight into the Transmetalation of MOF-5 Lattices and its Kinetic Limitations

Bellarosa, L.; Brozek, C.; García-Melchor, M.; Dinca, M.; López, N. Chem. Mater. 2015, 27, 3422-3429.


17. Unraveling the Structure Sensitivity in Methanol Conversion on CeO2: A DFT+U Study

Capdevila-Cortada, M.; García-Melchor, M.; López, N. J. Catal. 2015, 327, 58-64.


16. Structure, Activity, and Deactivation Mechanisms in Double Metal Cyanide Catalysts in the Production of Polyols

Almora-Barrios, N.; Pogodin, S.; Bellarosa, L.; García-Melchor, M.; Revilla-López, G.; García Rates, M.; Vázquez García, A. B.; Hernández Ariznavarreta, P.; López, N. ChemCatChem, 2015, 7, 928-935.



15. Unique Reaction Path in Heterogeneous Catalysis: The Concerted Semi-Hydrogenation of Propyne to Propene on CeO2

García-Melchor, M.; Bellarosa, L.: López, N. ACS Catal. 2014, 4, 4015-4020.


14. Homolytic Products from Heterolytic Paths in H2 Dissociation on Metal Oxides: The example of CeO2

García-Melchor, M.; López, N. J. Phys. Chem. C. 2014, 118, 10921-10926.



13. Promoted Ceria: A Structural, Catalytic, and Computational Study

Farra, R.; García-Melchor, M.; Eichelbaum, M.; Hashagen, M.; Frandsen, W.; Allan, J.; Girgsdies, F.; Schlögl, R.; Szentmiklósi, L.; López, N.; Teschner, D. ACS Catal. 2013, 3, 2256-2268.


12. How Theoretical Simulations Can Address the Structure and Activity of Nanoparticles

Carchini, G.; Almora-Barrios, N.; Revilla-López, G.; Bellarosa, L.; García-Muelas, R.; García- Melchor, M.; Pogodin, S.; Bloński, P.; López, N. Top. Catal. 2013, 56, 1262-1272.


11. Stille Coupling Involving Bulky Groups Feasible with Gold Cocatalyst

delPozo, J.; Carrasco, D.; Pérez-Temprano, M. H.; García-Melchor, M.; Álvarez, R.; Casares, J. A.; Espinet, P. Angew. Chem. Int. Ed. 2013, 52, 2189-2193.


10. Computational perspective on Pd-catalyzed C–C cross-coupling reaction mechanisms

García-Melchor, M.; Braga, A. A. C.; Lledós, A.; Ujaque, G.; Maseras, F. Acc. Chem. Res. 2013, 46, 2626-2634.


9. Book Chapter: C–C Bond Formation

García-Melchor, M.; Solans-Monfort, X.; Ujaque, G. In “Comprehensive Inorganic Chemistry II”, J. Reedijk, K. Poeppelmeier, Eds. Elsevier: 2013, Vol. 9, Chapter 9.28, pp. 767-805


8. Book: A Theoretical Study on Pd-catalyzed Cross-Coupling Reactions

García-Melchor, M. Springer Theses: 2013, pp. 136.



7. Coordination Chemistry of New Chiral P,N Ferrocenyl Ligands with Half-Sandwich Ruthenium(II), Rhodium(III), and Iridium(III) Complexes

Wei, M.-M.; García-Melchor, M.; Daran, J.-C.; Audin, C.; Lledós, A.; Poli, R.; Deydier, E.; Manoury, E. Organometallics, 2012, 31, 6669-6680.


6. Mechanistic Exploration of the Pd-Catalyzed Copper-Free Sonogashira Reaction

García-Melchor, M.; Pacheco, M. C.; Nájera, C.; Ujaque, G.; Lledós, A. ACS Catal. 2012, 2, 135-144.



5. Mechanistic Analysis of Iridium(III) Catalyzed Direct sp2 C-H Arylation: A DFT Study

García-Melchor, M.; Gorelsky, S. I.; Woo, T. K. Chem. Eur. J. 2011, 17, 13847-13853.


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

García-Melchor, M.; Fuentes, B.; Lledós, A.; Casares, J. A.; Ujaque, G.; Espinet, P. J. Am. Chem. Soc. 2011, 133, 13519-13526.


3. Book Chapter: Theoretical Evaluation of Phosphine Effects in Cross-Coupling Reactions

García-Melchor, M.; Ujaque, G.; Maseras, F.; Lledós, A. In “Phosphorus Compounds: Advanced Tools in Catalysis and Material Sciences”. Series: Catalysis by Metal Complexes (CMCO), M. Peruzzini, L. Gonsalvi, Eds.; Springer-Verlag: 2011, Vol. 37, Chapter 3, pp 57-84.



2. Palladium Roundtrip in the Negishi Coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: Experimental and DFT Study of the Transmetalation Step

Fuentes, B.; García-Melchor, M.; Casares, J. A.; Ujaque, G.; Lledós, A.; Maseras, F.; Espinet, P. Chem. Eur. J. 2010, 16, 8596-8599.



1. The C-C Reductive Elimination in Palladium Complexes, and the Role of Coupling Additives. A DFT Study Supported by Experiment

Pérez-Rodríguez, M.; Braga, A. A. C.; García-Melchor, M.; Pérez-Temprano, M. H.; Casares, J. A.; Ujaque, G.; de Lera, A. R.; Álvarez, R.; Maseras, F.; Espinet, P. J. Am. Chem. Soc. 2009, 131, 3650-3657.