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Max Garcia Melchor
Ussher Assistant Professor, Chemistry


Dr. García-Melchor received his B.Sc. in Chemistry and M.Sc. in Theoretical Chemistry from the Universitat Autònoma de Barcelona. His Master and Doctorate studies, supervised by Prof. Agustí Lledós and Prof.Gregori Ujaque, involved the use of computational methods to elucidate the reaction mechanisms of several palladium-catalysed C-C cross-coupling reactions. After obtaining his Ph.D. in Chemistry in 2012, he joined the group of Prof. Núria López at the Institute of Chemical Research of Catalonia (ICIQ), where he conducted a postdoctoral research that allowed him to underpin the mechanisms and factors that govern several catalytic processes on metal oxides surfaces. In 2014, he was a recipient of one of the prestigious Beatriu de Pinós Postdoctoral Fellowships to conduct a second postdoctoral stay in the research group of Prof. Jens K. Nørskov at Stanford University. During this period, his research contributed to the understanding of the electrochemical water oxidation reaction catalysed by various metal-oxide-based materials, as well as to guide the design of high- performance catalysts for this process. Since November 2016, he is an Ussher Assistant Professor in Chemical Energy Systems in the School of Chemistry at Trinity College Dublin. His research group at Trinity focuses on the theoretical description of homogeneous and heterogeneous catalytic reactions with energy- related applications, and the design of more efficient materials for the development of renewable energy technologies. Throughout his scientific career, he has received several national and international awards, including the Springer Theses Award and the Sant Jordi Award from the Catalan Society of Chemistry. Over the last five years, he has authored or co- authored more than 25 research articles in the most prestigious scientific journals such as Science, Nature Communications, and Nature Energy, as well as 2 book chapters. He is also member of the Spanish Royal Society of Chemistry and its Organometallic Chemistry Specialized Group (since 2010), and the American Institute of Chemical Engineers (since 2015).

Publications and Further Research Outputs

Peer-Reviewed Publications

Zhang B, Zheng X, Voznyy O, Comin R, Bajdich M, García-Melchor M, Han L, Xu J, Liu M, Zheng L, De Arquer F.P.G, Dinh C.T, Fan F, Yuan M, Yassitepe E, Chen N, Regier T, Liu P, Li Y, De Luna P, Janmohamed A, Xin H.L, Yang H, Vojvodic A, Sargent E.H, Homogeneously dispersed multimetal oxygen-evolving catalysts, Science, 352, (6283), 2016, p333 - 337 Journal Article, 2016 URL DOI

Desmond Ng J W, García-Melchor M, Bajdich M, Kirk C, Chakthranont P, Vojvodic A, Jaramillo T F,, Gold-Supported Cerium-doped NiOx Catalysts for Water Oxidation, Nature Energy, 2016, p16053- Journal Article, 2016

Fester, J., García-Melchor, M., Walton, A.S., Bajdich, M., Li, Z., Lammich, L., Vojvodic, A., Lauritsen, J.V., Edge reactivity and water-assisted dissociation on cobalt oxide nanoislands, Nature Communications, 8, 2017 Journal Article, 2017

García-Melchor M, López N, Homolytic products from heterolytic paths in H2 dissociation on metal oxides: The example of CeO2, Journal of Physical Chemistry C, 118, (20), 2014, p10921 - 10926 Journal Article, 2014 DOI URL

García-Melchor M, Bellarosa L, López N, Erratum: Unique reaction path in heterogeneous catalysis: The concerted semi-hydrogenation of propyne to propene on CeO2((ACS Catalysis (2014) 4:11 (4015-4020) DOI: 10.1021/cs5011508), ACS Catalysis, 5, (3), 2015, p1525- Journal Article, 2015 URL DOI

García-Melchor M, Vilella L, López N, Vojvodic A, Computationally Probing the Performance of Hybrid, Heterogeneous, and Homogeneous Iridium-Based Catalysts for Water Oxidation, ChemCatChem, 8, (10), 2016, p1792 - 1798 Journal Article, 2016 DOI URL

Almora-Barrios N, Pogodin S, Bellarosa L, García-Melchor M, Revilla-López G, García-Ratés M, Vázquez-García A.B, Hernández-Ariznavarreta P, López N, Structure, activity, and deactivation mechanisms in double metal cyanide catalysts for the production of polyols, ChemCatChem, 7, (6), 2015, p928 - 935 Journal Article, 2015 URL DOI

García-Melchor M, Bellarosa L, López N, Unique reaction path in heterogeneous catalysis: The concerted semi-hydrogenation of propyne to propene on CeO2, ACS Catalysis, 4, (11), 2014, p4015 - 4020 Journal Article, 2014 URL DOI

Zhou M, Cai L, Bajdich M, García-Melchor M, Li H, He J, Wilcox J, Wu W, Vojvodic A, Zheng X, Enhancing Catalytic CO Oxidation over Co3O4 Nanowires by Substituting Co2+ with Cu2+, ACS Catalysis, 5, (8), 2015, p4485 - 4491 Journal Article, 2015 URL DOI

García-Melchor M, Braga A.A.C, Lledós A, Ujaque G, Maseras F, Computational perspective on Pd-catalyzed C-C cross-coupling reaction mechanisms, Accounts of Chemical Research, 46, (11), 2013, p2626 - 2634 Journal Article, 2013 DOI URL

Farra R, Garcí­a-Melchor M, Eichelbaum M, Hashagen M, Frandsen W, Allan J, Girgsdies F, Szentmiklósi L, López N, Teschner D, Promoted ceria: A structural, catalytic, and computational study, ACS Catalysis, 3, (10), 2013, p2256 - 2268 Journal Article, 2013 DOI URL

García-Melchor M, Fuentes B, Lledós A, Casares J.A, Ujaque G, Espinet P, Cationic intermediates in the Pd-catalyzed Negishi coupling. Kinetic and density functional theory study of alternative transmetalation pathways in the Me-Me coupling of ZnMe2 and trans -[PdMeCl(PMePh2) 2], Journal of the American Chemical Society, 133, (34), 2011, p13519 - 13526 Journal Article, 2011 DOI URL

García-Melchor M, Gorelsky S.I, Woo T.K, Mechanistic analysis of iridium(III) catalyzed direct C-H arylations: A DFT study, Chemistry - A European Journal, 17, (49), 2011, p13847 - 13853 Journal Article, 2011 URL DOI

Fuentes B, García-Melchor M, Lledós A, Maseras F, Casares J.A, Ujaque G, Espinet P, Palladium round trip in the Negishi Coupling of trans- [PdMeCl(PMePh2)2] with ZnMeCl: An experimental and DFT study of the transmetalation step, Chemistry - A European Journal, 16, (29), 2010, p8596 - 8599 Journal Article, 2010 URL DOI

Carrasco D, García-Melchor M, Casares J.A, Espinet P, Dramatic mechanistic switch in Sn/AuI group exchanges: Transmetalation vs. oxidative addition, Chemical Communications, 52, (23), 2016, p4305 - 4308 Journal Article, 2016 DOI URL

García-Melchor M, Pacheco M.C, Nájera C, Lledós A, Ujaque G, Mechanistic exploration of the Pd-catalyzed copper-free Sonogashira reaction, ACS Catalysis, 2, (1), 2012, p135 - 144 Journal Article, 2012 DOI URL

Wei M.-M, García-Melchor M, Daran J.-C, Audin C, Lledós A, Poli R, Deydier E, Manoury E, Coordination chemistry of new chiral P,N ferrocenyl ligands with half-sandwich ruthenium(II), rhodium(III), and iridium(III) complexes, Organometallics, 31, (18), 2012, p6669 - 6680 Journal Article, 2012 DOI URL

Capdevila-Cortada M, García-Melchor M, López N, Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT + U study, Journal of Catalysis, 327, 2015, p58 - 64 Journal Article, 2015 URL DOI

Delpozo J, Carrasco D, Pérez-Temprano M.H, García-Melchor M, Álvarez R, Casares J.A, Espinet P, Stille coupling involving bulky groups feasible with gold cocatalyst, Angewandte Chemie - International Edition, 52, (8), 2013, p2189 - 2193 Journal Article, 2013 DOI URL

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, C-C reductive elimination in palladium complexes, and the role of coupling additives. A DFT study supported by experiment, Journal of the American Chemical Society, 131, (10), 2009, p3650 - 3657 Journal Article, 2009 URL DOI

Carchini G, García-Melchor M, Łodziana Z, López N, Understanding and Tuning the Intrinsic Hydrophobicity of Rare-Earth Oxides: A DFT+U Study, ACS Applied Materials and Interfaces, 8, (1), 2016, p152 - 160 Journal Article, 2016 URL DOI

Bellarosa L, Brozek C.K, García-Melchor M, Dincā M, López N, When the solvent locks the cage: Theoretical insight into the transmetalation of MOF-5 lattices and its kinetic limitations, Chemistry of Materials, 27, (9), 2015, p3422 - 3429 Journal Article, 2015 DOI URL

Siahrostami S, Tsai C, Karamad M, Koitz R, García-Melchor M, Bajdich M, Vojvodic A, Abild-Pedersen F, Nørskov J.K, Studt F, Two-Dimensional Materials as Catalysts for Energy Conversion, Catalysis Letters, 146, (10), 2016, p1917 - 1921 Journal Article, 2016 DOI URL

Carchini G, Almora-Barrios N, Revilla-López G, Bellarosa L, García-Muelas R, García-Melchor M, Pogodin S, Błoński P, López N, How theoretical simulations can address the structure and activity of nanoparticles, Topics in Catalysis, 56, (13-14), 2013, p1262 - 1272 Journal Article, 2013 URL DOI

Theoretical Evaluation of Phosphine Effects in Cross-Coupling Reactions in, editor(s)M. Peruzzini, L. Gonsalvi , Phosphorus Compounds: Advanced Tools in Catalysis and Material Sciences, Netherlands, Springer, 2011, pp57 - 84, [Max García-Melchor, Gregori Ujaque, Feliu Maseras, Agustí Lledós] Book Chapter, 2011 URL

C-C Bond Formation in, editor(s)J. Reedijk, K. R. Poeppelmeier , Comprehensive Inorganic Chemistry-II, 2nd Edition, Vol. 9, Elsevier, 2013, pp767 - 805, [M. García-Melchor, X. Solans-Monfort, G. Ujaque] Book Chapter, 2013 URL

Allegra A. Latimer, Hassan Aljama, Arvin Kakekhani, Jong Suk Yoo, Ambarish Kulkarni, Charlie Tsai, Max Garcia-Melchor, Frank Abild-Pedersen, Jens K. Nørskov, Mechanistic insights into heterogeneous methane activation, Phys. Chem. Chem. Phys., 2017 Journal Article, 2017

Zhou, M., Cai, L., Bajdich, M., García-Melchor, M., Li, H., He, J., Wilcox, J., Wu, W., Vojvodic, A., Zheng, X., Enhancing Catalytic CO Oxidation over Co3O4 Nanowires by Substituting Co2+ with Cu2+, ACS Catalysis, 5, (8), 2015, p4485-4491 Journal Article, 2015

Laia Vilella-Arribas, Max García-Melchor, David Balcells, Agustí Lledós, José A. López, Sofía Sancho, B. Eva Villarroya, M. Pilar del Río, Miguel A. Ciriano, Cristina Tejel, Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species, Chemistry a European Journal, 2017, p10.1002/chem.201605959 Journal Article, 2017 URL

Research Expertise


Homogeneous catalysis, heterogeneous catalysis, electrocatalysis, Density Functional Theory, reaction mechanisms, renewable energies, energy storage.


Awards and Honours

Beatriu de Pinós Postdoctoral Fellowship awarded (only 4 awarded in the Science panel) by the Agency for Management of University and Research Grants of Catalonia (AGAUR, 2013 BP-A 00464). 2014-2016

Best Ph.D. thesis award (among all Ph.D. thesis defended in 2012) from the Department of Chemistry of the Universitat Autònoma de Barcelona. 2015

Ph.D. thesis awarded and published by Springer in the series Springer Theses (only 131 theses published worldwide). 2013

Ph.D. fellowship from the Universitat Autònoma de Barcelona (PIF-403-02-1/07). 2007-2011

Short presentation award at the IV School on Organometallic Chemistry Marcial Moreno Mañas. 2011

Poster award at the Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC). 2011

Travel scholarship from the AGAUR agency (2009-BE-100326) for a short research stay in the group of Prof. Tom K. Woo at the University of Ottawa (Ontario, Canada). 2009

M.Sc. thesis awarded with the Sant Jordi Award from the Catalan Chemical Society. 2009


American Institute of Chemical Engineers (AIChE). 2015

Spanish Royal Society of Chemistry (RSEQ). 2010

Organometallic Chemistry Specialized Group (GEQO) from the Spanish Royal Society of Chemistry (RSEQ). 2010

Last updated 24 August 2016 by School of Chemistry (Email).