Max García-Melchor

Max García-Melchor is an Assistant Professor in the School of Chemistry at Trinity College Dublin, where he leads the Computational Catalysis and Energy Materials (CCEM) Group. He is also a Principal Investigator at the AMBER Centre, funded by Science Foundation Ireland, and serves as Course Director for the MSc in Energy Science since 2021.

Education:

• BSc in Chemistry, Universitat Autònoma de Barcelona
• MSc in Theoretical Chemistry, Universitat Autònoma de Barcelona
• PhD in Chemistry, Universitat Autònoma de Barcelona (2012)
• Postdoctoral Fellow, Institute of Chemical Research of Catalonia (ICIQ)
• Beatriu de Pinós Fellow, Stanford University & SLAC National Accelerator Laboratory

His research focuses on the application of quantum mechanics and machine learning to understand and design catalysts for sustainable energy. Key areas include electrocatalysis, metal oxides, 2D materials, and homogeneous catalysis. His group collaborates globally with experimental teams to validate theoretical predictions and accelerate catalyst discovery.

The most recent publications show a strong trend toward machine learning in catalysis, electrocatalytic CO2 and nitrogen conversion, hydrogen evolution, and mechanistic insights in organometallic systems. These works frequently appear in high-impact journals such as Science, Nature Energy, and Nature Communications, reflecting a deep integration of computation and experiment.

Scientific Awards:

• Roger Parsons Medal, Royal Society of Chemistry (2021)
• Research Ally Prize, Irish Research Council (2021)
• Best Young Scientist Award, Spanish Royal Society of Chemistry (2020)
• Springer Theses Award (2013)
• Beatriu de Pinós Postdoctoral Fellowship (2014)
• Sant Jordi Award (2009)

Max García-Melchor advises multiple graduate students and postdoctoral researchers, and his group has secured significant research grants, including SFI funding through the AMBER Centre. He is actively involved in editorial roles, serving on the Early Career Advisory Board of ChemCatChem and as Reviewer Editor for Frontiers in Catalysis.

His lab, the CCEM Group, focuses on computational catalyst design, mechanistic elucidation, and collaborative discovery with experimentalists to develop next-generation energy materials.