José R. B. Gomes

José R. B. Gomes is a Principal Researcher at the Department of Chemistry, University of Aveiro, and a core member of CICECO – Aveiro Institute of Materials. His research focuses on computational chemistry, with emphasis on multiscale approaches for catalysis, materials design, and surface science. He holds a Ph.D. from the University of Porto (2000) and has conducted postdoctoral research at the University of Barcelona and Porto. His work integrates quantum mechanics, molecular dynamics, and machine learning to study reactions at interfaces, gas adsorption in porous materials, and ionic liquid interactions. He leads multiple funded projects, including investigations into MXene-based catalysts and corrosion inhibitors. Key achievements include the Vicente de Seabra Medal (2010) and pioneering studies on MXene stability and catalytic properties. He supervises a dynamic research group comprising Ph.D. and M.Sc. students and collaborates internationally with institutions like the University of Barcelona and Strathclyde. Teaching roles at the University of Aveiro include computational chemistry and modeling courses.

• Educations: Ph.D. in Chemistry, University of Porto (2000); Postdoctoral training at University of Barcelona (2000–2007)

Research Interests: Leveraging computational methods (DFT, MD, QM/MM) to bridge length/time scales in material design. Active areas include: (1) MXenes for catalysis and sensors, (2) Machine learning for corrosion inhibitor screening, (3) Gas adsorption in porous materials, and (4) Multiscale modeling of silicate chemistry. Recent work emphasizes AI-driven material discovery and sustainable energy applications.

Publications: Over 200 peer-reviewed articles, with recent focus on MXene surface chemistry and corrosion solutions. Notable contributions include the DATACORTECH AI platform for inhibitor design and studies on subsurface oxygen in MXenes.

• Awards: Teresa da Fonseca Prize (1995), Mendonça Monteiro Prize (1994), Vicente de Seabra Medal (2010)

Grants & Leadership: Coordinator of Group 6 at CICECO and PI of projects funded by FCT, Rede Nacional de Computação Avançada, and international collaborations. Active in developing AI tools and corrosion-resistant materials for industrial applications.