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Max Garcia Melchor
Ussher Assistant Professor, Chemistry

Biography

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 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

Peer-Reviewed Publications

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 - Journal Article, 2017 URL DOI

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 DOI URL

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, p14169- 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 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 URL DOI

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

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 DOI URL

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

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 DOI URL

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 URL DOI

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 URL DOI

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 URL DOI

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 DOI URL

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 URL DOI

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, 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 Journal Article, 2016 URL DOI

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 Journal Article, 2015 URL DOI

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, Blonski 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 DOI URL

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] Book Chapter, 2011 URL

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] Book Chapter, 2013 URL

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 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

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 Journal Article, 2017

García-Melchor M, A Theoretical Study on Pd-catalyzed Cross-Coupling Reactions, Springer, 2013 Book, 2013 URL

, Phosphorus Compounds: Advanced Tools in Catalysis and Material Sciences, 2011 Journal Article, 2011

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

García-Melchor, M., Solans-Monfort, X., Ujaque, G., CC Bond Formation, Comprehensive Inorganic Chemistry II (Second Edition): From Elements to Applications, 9, 2013, p767-805 Journal Article, 2013

Non-Peer-Reviewed Publications

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 Invited Talk, 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 Invited Talk, 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 Invited Talk, 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 Invited Talk, 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 Invited Talk, 2016

García-Melchor M , Unexpected Reaction Pathways in Heterogeneous Catalysis, Invited Seminar, Universidad de Valladolid, Spain, July 22nd, 2014 Invited Talk, 2014

García-Melchor M, A Theoretical Study on Pd-catalyzed Cross-Coupling Reactions, Universitat Autònoma de Barcelona, 2012 Thesis, 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 Poster, 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 Poster, 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 Poster, 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 Poster, 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 Poster, 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 Poster, 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 Poster, 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 Poster, 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 Poster, 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 Poster, 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 Poster, 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 Poster, 2008

Research Expertise

Description

Homogeneous catalysis, heterogeneous catalysis, electrocatalysis, density functional theory, reaction mechanisms, renewable energies, fuel cells, energy storage, 2D-materials.

Recognition

Representations

Discipline representative at the Trinity Open Day 09/12/2016

Discipline representative at the Postgraduate Open Day 01/02/2017

FEMS representative at a workshop on online learning organised by the College 24/05/2017

Member of the COST action CM1305: Explicit Control Over Spin-states in Technology and Biochemistry (ECOSTBIO) 2016 - Present

Member of the Spanish Royal Society of Chemistry (RSEQ) 2010 - Present

Member of the Organometallic Chemistry Specialized Group (GEQO) of the RSEQ 2010 - Present

Member of the American Institute of Chemical Engineers (AIChE) 2015 - Present

External reviewer for the Martí i Franquès COFUND Fellowships Programme from the Universitat Rovira i Virgili (Spain) 2017

Member of an internal review panel for a ERC Consolidator Grant 10/01/2017

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. 2012 - Present

Chair of two PhD vivas in Trinity 2017

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. 2017

Interviewed over phone by the Irish newspaper "The Independent" in relation with my research published in Nature Communications 2017

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). 2014-2016

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

Springer Theses award (only 131 PhD theses awarded and published worldwide). 2013

PhD 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

Best 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. 2009

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

Memberships

American Institute of Chemical Engineers (AIChE) 2015 – Present

Spanish Royal Society of Chemistry (RSEQ) 2010 – Present

Organometallic Chemistry Specialised Group (GEQO) of the RSEQ 2010 – Present

ECOSTBio Action (COST Action CM1305) 2016 – Present


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