Dr. Max García-Melchor joined CIC energiGUNE in September 2024 as an Ikerbasque Professor, where he leads the Atomistic and Molecular Modelling for Catalysis group. His research focuses on leveraging advanced computational methods and artificial intelligence to accelerate the discovery of catalytic materials for sustainable chemical and fuel production.

Before his current role, Dr. García-Melchor was an Associate Professor in Chemical Energy Systems at the School of Chemistry, Trinity College Dublin (2016-2024), and a Principal Investigator at the Advanced Materials and Bioengineering Research (AMBER) Centre.

He earned his PhD in Chemistry at the Universitat Autònoma de Barcelona in 2012, followed by postdoctoral research at the Institute of Chemical Research of Catalonia (2012-2014) and Stanford University (2014-2016).

• Rational design of catalytic materials for energy storage and conversion
• Computational high-throughput screening
• Quantum chemical databases
• Artificial intelligence for catalyst discovery
• Water electrolyzers
• Organic electrosynthesis
• Thermal catalysis

• Computational quantum chemistry
• Homogenous catalysis
• Heterogeneous catalysis
• Modelling of reaction mechanisms
• Electrocatalysis
• Machine learning

• Ikerbasque Research Professor (2024)
• The Research Ally Prize by the Irish Research Council (2022)
• Young Researcher Award – Modality ‘Group Leader’ by the Spanish Royal Society of Chemistry (2022)
• Emergent Scientific Talent Award by the Catalan Society of Chemistry (2022)
• Best Oral Communication Award, 44th International Conference on Coordination Chemistry, Rimini, Italy (2022)
• Visiting Professor, KAUST, Saudi Arabia (2022)
• Elected Fellow of Trinity College Dublin (2022)
• The Research Ally Prize by the Irish Research Council (2021)
• The Roger Parsons Medal Award by the Royal Society of Chemistry Electrochemistry Group (2021)
• Best Young Scientist Award by the Organometallic Chemistry Division of the Spanish Royal Society of Chemistry (2020)
• Beatriu de Pinós Postdoctoral Fellow, Stanford University, United States (2014)
• Springer Theses Award. Only 131 PhD theses awarded worldwide (2013)
• Best PhD Thesis from the Department of Chemistry of the Universitat Autònoma de Barcelona, Spain (2012)
• Best Short Presentation Award at the IV School on Organometallic Chemistry Marcial Moreno Mañas, Santiago de Compostela, Spain (2011)
• Poster Award at the Ninth Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC), Santiago de Compostela, Spain (2011)
• Sant Jordi Award for the best research monograph, Catalan Chemical Society (2009)
• PhD Scholarship from the Universitat Autònoma de Barcelona (2007)