Carles Bo

Professor Carles Bo is a leading researcher and group leader at the Institute of Chemical Research of Catalonia (ICIQ), where he heads the Computational Modeling of Chemical Reactivity group. He is affiliated with the Universitat Rovira i Virgili and has been a full professor since 1995. His research is centered on understanding fundamental chemical processes through advanced computational methods.

• University: Institute of Chemical Research of Catalonia (ICIQ)
• Department: Computational Modeling of Chemical Reactivity
• Academic Rank: Professor
• Research Focus: Catalysis, Polyoxometalates, CO2 Fixation, DFT

Prof. Bo earned his PhD from the Rovira i Virgili University in 1992, following studies at the University of Barcelona and research visits in Strasbourg and Amsterdam. He joined ICIQ in 2004 after holding academic positions in Tarragona and a postdoctoral fellowship with Prof. Baerends in Amsterdam, where he contributed to the ADF computational chemistry software.

His research group specializes in applying density functional theory (DFT), molecular dynamics, and custom-developed computational tools to elucidate reaction mechanisms in transition-metal catalysis, organocatalysis, CO2 fixation, and polyoxometalate chemistry. A major contribution is the development of the open-source ioChem-BD platform, which promotes FAIR data principles in computational chemistry by enabling efficient management and sharing of research data.

An analysis of his recent publications reveals a strong focus on polyoxometalate chemistry, including their formation, speciation in solution, and reactivity modulation through nanoconfinement. His work also spans catalyst design for CO2 electroreduction, prediction of ion solubility, and the development of knowledge graphs for chemical reactions. These publications reflect a consistent trend toward data-driven, computational approaches to solve complex problems in sustainable chemistry and materials science.

Prof. Bo leads or participates in several competitive research projects, including COMPLEXSIM (funded by the Spanish Ministry), the ERC-funded ioChem-BD project, and Junior Leader fellowships supported by "la Caixa" Foundation. These grants underscore the significance and innovation of his research program.

He actively supervises a multidisciplinary team of postdoctoral researchers, PhD students, visiting students, and technical staff. His former students and postdocs have gone on to successful careers in academia and industry, a testament to his mentorship. The research environment in his group is described as collaborative and inclusive, fostering both scientific excellence and community building.

Prof. Bo's laboratory is supported by ICIQ's state-of-the-art scientific core facilities, including high-performance computing, spectroscopy, and materials characterization services. He is a key figure in the institute's open science initiatives, particularly through the ioChem-BD platform.