Sofia Calero

Molecular Simulation & Modelling

The Molecular Simulation & Modelling (MSiM) research group of Sofia Calero conducts research focusing on the study and design of nanostructured materials and complex molecules. With the help of molecular simulations, the group aims to provide a solid basis for the development of new multifunctional materials for adsorption/absorption, energetics and gas and liquid transport and reaction. The group is interested in  processes that combined with control at the molecular level will have far reaching implications, both in basic science and in technological applications.

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Porous materials for clean energy

The MSiM group tackles current limitations on the simulation of adsorption isotherms, diffusion properties, adsorption (and absorption) energetics, gas and liquid transport and reaction (e.g. water splitting, carbon dioxide dissociation, hydrogen production, natural gas and biogas purification). 

Student Opportunities

Join us! We are a newly formed group constantly looking for hard working and enthusiastic researchers at all levels. You can check our most recent publications to get an idea of the type of work we do.

Are you interested in working with us or discussing past or recent developments in the field? We invite you to contact our PI Sofia Calero or any of the group members.

Machine Learning & Porous Materials

The MsiM group combines computer simulations with Machine Learning algorithms to identify (and eventually to design) high-performance porous materials for optimizing energy devices and for crystals and mixed matrix membranes to be used for optimizing industrial processes.

Meet some of our Researchers

Force Fields for Porous Materials

The screening of structures and the use of Machine Learning let glimpse the enormous potential of molecular simulation, but the lack of efficient and transferable force fields is the Achilles heel that greatly limits this potential. The MSiM group works in the development of force fields able to overcome limitations such long parameterization time, non-reproducible parameterization and trade-off between transferability and accuracy.


  • Visiting address

    Cascade 3.11
    De Zaale
    5612 AJ Eindhoven
    The Netherlands
  • Postal address

    Department of Applied Physics
    PO Box 513
    5600 MB Eindhoven
    The Netherlands
  • Teamlead

    Sofia Calero