Dr. García-Melchor received his BSc in Chemistry and MSc 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 PhD 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 and Principal Investigator of the Computational Catalysis and Energy Materials (CCEM) Group 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 Chemical Society. 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
Peñas-Defrutos M, Bartolomé C, García-Melchor M, Espinet P, Hidden Aryl-Exchange Processes in Stable 16e RhIII [RhCp*Ar2] Complexes and their Unexpected Transmetalation Mechanism, Chemical Communications, 2018
Magherusan A M, Zhou A, Farquhar E R, García-Melchor M, Twamley B, Que Jr L, McDonald A R, Mimicking Class Ib Mn2 Ribonucleotide Reductase: A Mn(II)2 Complex and its Reaction with Superoxide, Angewandte Chemie - International Edition, 2018
Soriano-López J, Schmitt W, García-Melchor M , Computational Modelling of Water Oxidation Catalysts, Current Opinion in Electrochemistry, 7, 2018, p22-30
Chirranjeevi B J, García-Melchor M, Lee S C, Shi Y, Shavorskiy A, Monti M, Guan Z, Sinclair R, Bluhm H, Vojvodic A, Chueh W C, Equilibrium Oxygen Storage Capacity of Ultrathin CeO(2-x) Depends Non-Monotonically on Large Biaxial Strain , Nature Communications, 8 , 2017, p15360 -
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, p14169-
Vilella-Arribas L, García-Melchor M, Balcells D, Lledós A, López J A, Sancho S, Villarroya B E, del Río M Pilar, Ciriano M A, Tejel C, Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species, Chemistry - A European Journal, 23, 2017, p5232 - 5243
Latimer A A, Hassan A, Kakekhani A, Yoo J S, Kulkarni A, Tsai C, García-Melchor M, Abild-Pedersen F, Nørskov J K, Mechanistic Insights into Heterogeneous Methane Activation, Physical Chemistry Chemical Physics, 19, 2017, p3575-3581
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
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-
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
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
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
Carchini G, García-Melchor M, Lodziana 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
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 Co
Bellarosa L, Brozek C K, García-Melchor M, Dinca 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
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
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
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
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-
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
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
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
Carchini G, Almora-Barrios N, Revilla-López G, Bellarosa L, García-Muelas R, García-Melchor M, Pogodin S, Blonski P, López N, How Theoretical Simulations Can Address the Structure and Activity of Nanoparticles, Topics in Catalysis, 56, 2013, p1262 - 1272
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
C-C Bond Formation in, editor(s)Reedijk J, Poeppelmeier K R , Comprehensive Inorganic Chemistry-II, 2nd Edition, Vol. 9, Elsevier, 2013, pp767 - 805, [García-Melchor M, Solans-Monfort X, Ujaque G]
García-Melchor M, A Theoretical Study on Pd-catalyzed Cross-Coupling Reactions, Springer, 2013
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, 2012, p6669 - 6680
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
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
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
Theoretical Evaluation of Phosphine Effects in Cross-Coupling Reactions in, editor(s)Peruzzini M, Gonsalvi L , Phosphorus Compounds: Advanced Tools in Catalysis and Material Sciences, Netherlands, Springer, 2011, pp57 - 84, [Max García-Melchor, Gregori Ujaque, Feliu Maseras, Agustí Lledós]
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
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
García-Melchor M , Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species, Inorganic Ireland Symposium, Dublin, May 16th, 2017
García-Melchor M , Rhodium Complexes Promoting C-O Bond Formation in Reactions with Oxygen: The Role of Superoxo Species, VI ECOSTBio Scientific Workshop, Lisbon, Portugal, March 30-31, 2017
García-Melchor M , Computationally Probing the Performance of Hybrid, Heterogeneous and Homogeneous Ir-based Catalysts for Water Oxidation, II Molecules and Materials for Artificial Photosynthesis Conference, Cancun, Mexico, February 25th, 2016
García-Melchor M , Computational Catalysis: Tuning and Predicting Reactivity at the Atomic Scale, Invited Special Seminar, University of Illinois Urbana-Champaign, U.S, February 16th, 2016
García-Melchor M , Computational Catalysis: Tuning and Predicting Reactivity at the Atomic Scale, Invited Special Seminar, University of Glasgow, U.K., March 17th, 2016
García-Melchor M , Unexpected Reaction Pathways in Heterogeneous Catalysis, Invited Seminar, Universidad de Valladolid, Spain, July 22nd, 2014
García-Melchor M, A Theoretical Study on Pd-catalyzed Cross-Coupling Reactions, Universitat Autònoma de Barcelona, 2012
García-Melchor M, Rational Design of High-Performance Catalysts for Sustainable Energy Conversion and Storage, XV AIChE Annual Meeting, Salt Lake City, Utah, U.S., November 8-9th, 2015
García-Melchor M, Homolytic Products from Heterolytic Paths in H2 Dissociation on CeO2, Annual Pacific Coast Catalysis Society (PCCS) Meeting, Stanford, California, U.S., September 19th , 2014
García-Melchor M, Understanding the High Performance of CeO2 as Catalyst in the Hydrogenation of Alkynes to Olefins: A DFT+U Study, 11th European Congress on Catalysis - EuropaCat-XI, Lyon, France, September 1-6th, 2013
García-Melchor M, On the Origin of the Enantioselectivity in an Asymmetric Suzuki-Miyaura Coupling: A DFT study, XXV International Conference on Organometallic Chemistry (ICOMC), Lisbon, Portugal, September 2-7th, 2012
García-Melchor M, A QM Study on the Origin of the Enantioselectivity: The Asymmetric Suzuki-Miyaura Cross-Coupling Reaction, Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Santiago de Compostela, Spain, July 17-22th, 2011
García-Melchor M, Palladium Roundtrip in the Negishi Coupling of trans-[PdMeCl(PMePh2)2] with ZnMeCl: A DFT Study of the Transmetalation Step, XXVIII Meeting of the Spanish Organometallic Chemistry Group (GEQO), Huelva, Spain, September 7-10th, 2010
García-Melchor M, A DFT Study of the Transmetalation Step in the Negishi Cross-Coupling Reaction of trans-[PdMeClL2] with ZnMeCl, II School on Organometallic Chemistry Marcial Moreno Mañas, Valencia, Spain, July 6-8th, 2009
García-Melchor M, A DFT Study of the Transmetalation Step in the Negishi Cross-Coupling Reaction of trans-[PdMeClL2] with ZnMeCl, Theoretical Chemistry: Modeling Reactivity from gas phase to biomolecules and solids. Celebrating 25 years of the Reference Network on Theoretical and Computational Chemistry of Catalonia, Barcelona, Spain, June 29th - July 3rd, 2009
García-Melchor M, A Computational Analysis of the Transmetalation Step in the Negishi Cross-Coupling Reaction, 6th Congress on Electronic Structure: Principles and Applications (ESPA), Mallorca, Spain, September 2-5th, 2008
García-Melchor M, Theoretical Insights into the Mechanism of the Transmetalation Step in the Negishi Cross-Coupling Reaction, XXIII International Conference on Organometallic Chemistry (ICOMC), Rennes, France, July 13-18th, 2008
García-Melchor M, Mechanistic Pathways for the Transmetalation Step in the Negishi Cross-Coupling Reaction: A DFT Study, I School on Organometallic Chemistry Marcial Moreno Mañas, Ciudad Real, Spain, July 1-3rd , 2008
García-Melchor M, The Transmetalation Step in the Negishi Cross-Coupling Reaction from a Computational Perspective, 37th Inorganic Reaction Mechanisms Group Meeting (IRMGM), Barcelona, Spain, January 9-12th, 2008
García-Melchor M, Computational Modelling and Design of Novel Water Oxidation Catalysts, 3rd EuCheMS Congress on Green and Sustainable Chemistry (EuGSC), York, U.K., September 3rd-6th, 2017
DescriptionHomogeneous catalysis, heterogeneous catalysis, electrocatalysis, density functional theory, reaction mechanisms, renewable energies, fuel cells, energy storage, 2D-materials.
Discipline representative at the Trinity Open Day
Discipline representative at the Postgraduate Open Day
FEMS representative at a workshop on online learning organised by the College
Member of the COST action CM1305: Explicit Control Over Spin-states in Technology and Biochemistry (ECOSTBIO)
Member of the Spanish Royal Society of Chemistry (RSEQ)
Member of the Organometallic Chemistry Specialized Group (GEQO) of the RSEQ
Member of the American Institute of Chemical Engineers (AIChE)
External reviewer for the Martí i Franquès COFUND Fellowships Programme from the Universitat Rovira i Virgili (Spain)
Member of an internal review panel for an ERC Consolidator Grant
Reviewer for the following international scientific journals: Chemical Science, ACS Catalysis, ChemCatChem, Journal of Physical Chemistry, ChemPlusChem, European Journal of Inorganic Chemistry, and Journal of Molecular Catalysis A.
Chair of 4 PhD vivas and examiner of 4 undergraduate vivas in Trinity College Dublin
Preparation of a press release for the Irish media about one of my research works published in the prestigious journal Nature Communications. This was carried out in collaboration with the FEMS Press Officer Thomas Deane.
Interviewed over phone by the Irish newspaper "The Independent" in relation with my research published in Nature Communications
Awards and Honours
Beatriu de Pinós postdoctoral fellowship (only 4 awards in the Science panel) from the Agency for Management of University and Research Grants of Catalonia (AGAUR, 2013 BP-A 00464).
Best PhD thesis award (among all PhD thesis defended in 2012) from the Department of Chemistry of the Universitat Autònoma de Barcelona.
Springer Theses award (only 131 PhD theses awarded and published worldwide).
PhD fellowship from the Universitat Autònoma de Barcelona (PIF-403-02-1/07).
Short presentation award at the IV School on Organometallic Chemistry Marcial Moreno Mañas.
Best poster award at the Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC).
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.
MSc thesis awarded with the Sant Jordi Award from the Catalan Chemical Society.
American Institute of Chemical Engineers (AIChE)
Spanish Royal Society of Chemistry (RSEQ)
Organometallic Chemistry Specialised Group (GEQO) of the RSEQ
ECOSTBio Action (COST Action CM1305)