Sofia Calero

Sofia Calero is a Full Professor and Vice Dean at the Department of Applied Physics & Eindhoven School of Education, Eindhoven University of Technology (TU/e). She leads the Materials Simulation & Modelling group, focusing on computational methods for renewable energy and energy efficiency. Her research integrates simulation techniques with industrial applications, particularly in nanostructured materials and force field development.

• Full Professor, TU/e (2020–present)
• Vice Dean, Department of Applied Physics & Eindhoven School of Education
• Group Leader, Materials Simulation & Modelling
• Scientific Editor, Journal of Materials Chemistry A

Her research interests span materials simulation, molecular modeling, and industrial collaboration. She develops advanced simulation methods and software tools like RASPA and iRASPA, enabling predictive modeling of adsorption, diffusion, and phase behavior in nanoporous materials. Her work bridges computational science and real-world industrial challenges in energy and sustainability.

The recent publications highlight her focus on multiscale modeling, thermodynamics of dimerization, phase transitions in zeolites, and gas separation using MOFs. These studies employ Monte Carlo simulations, force field development, and integration with quantum mechanics and equations of state, reflecting a strong trend toward predictive and reactive molecular simulations for sustainable technologies.

• PhD cum laude, Universidad Complutense de Madrid
• Marie Curie Fellow, University of Amsterdam
• Ramon y Cajal Fellow, University Pablo de Olavide
• Extraordinary PhD Prize

She has secured research funding from EIRES and the European Research Council (ERC), and actively collaborates with both academic and industrial partners. She supervises researchers and contributes to graduate education through courses in mechanics and advanced materials modeling. Her group is affiliated with EIRES and EAISI, enhancing interdisciplinary impact in energy and artificial intelligence systems.

The Materials Simulation & Modelling group operates within the Molecular Simulation & Modelling lab and is part of the broader EIRES Research initiative, fostering innovation in sustainable energy systems through computational science.