Luis Aurelio Rodriguez Santiago

Luis Aurelio Rodriguez Santiago is an Associate Professor in the Department of Chemistry at Universitat Autònoma de Barcelona, leading research in computational chemistry, nanocatalysis, and bioinorganic systems. He directs the Computational BioNanoCat research group and serves as Co-Principal Investigator on multiple significant research projects including computational design of electrocatalysts for sustainable nitrogen and NOx reductions, and green valorization of CO₂ and nitrogen compounds.

His educational background includes a Ph.D. in Chemistry from Universitat Autònoma de Barcelona (1998) and a Chemistry degree from Universitat de Barcelona (1992). Prior to his current position, he held prestigious roles including Ramón y Cajal Researcher at UAB and Marie Curie Postdoctoral Fellow at Université d'Evry-Val-d'Essonne.

Dr. Rodriguez Santiago's research focuses on computational modeling of metal-ion systems, particularly Cu(I) and Cu(II) chemistry, density functional theory applications, supramolecular metallopeptide assemblies, and nanocatalysis. His work bridges computational chemistry with experimental validation, producing significant contributions in electrocatalysis, amyloid fiber catalysis, and luminescent materials. The fingerprint analysis of his work shows strong emphasis on metal ion chemistry (97%), density functional theory (91%), and Cu-based systems (85%).

His recent publications (2023-2025) demonstrate a clear trajectory toward sustainable chemistry applications, with emphasis on electrocatalysis for hydrogen production, computational design of catalysts for nitrogen cycle management, and bioinspired catalytic systems. These works frequently appear in high-impact journals like Inorganic Chemistry Frontiers, Chemistry - A European Journal, and Nanoscale Horizons.

Dr. Rodriguez Santiago currently leads or participates in multiple significant research projects:

• COMPUTATIONAL DESIGN OF ELECTROCATALYSTS FOR SUSTAINABLE N2 AND NOX- REDUCTIONS (2024-2027) as Co-Principal Investigator
• CONFETI: Green Valorization of CO2 and Nitrogen compounds (2023-2026) as Investigator
• NANOCATALISIS COMPUTACIONAL (2021-2024) as Co-Principal Investigator
• Computational modeling of nanoparticles (2018-2021) as Investigator
• Atomistic perspective on beta-amyloid detection (2015-2017) as Co-Principal Investigator

His research group Computational BioNanoCat specializes in applying computational methods to understand and design nanoscale catalytic systems, with particular expertise in metal-ion chemistry, peptide-based materials, and sustainable energy applications. The group maintains strong collaborations with international researchers and has produced over 80 research outputs and 6 datasets, primarily focusing on crystal structure determinations.