Department of Chemistry and Materials Science

Data-driven Atomistic Simulation (DAS)

Research group led by Miguel Caro
DAS research group photo

The DAS group is led by Academy of Finland Research Fellow Miguel Caro. We use quantum mechanical simulations and machine learning to model the atomic-scale processes taking place in materials. 

Our focus areas include: 

  1. The development of new techniques and algorithms for atomistic modeling
  2. The development of efficient parallel atomistic software (like the TurboGAP [] code)
  3. The study of the atomistic structure and properties of carbon-based materials
  4. The study of nanoparticles for catalysis, e.g., for hydrogen production or CO2 reduction
  5. The study of next-generation battery materials, such as nanoporous carbon for sodium-ion batteries
  6. Biomass conversion, like the pyrolysis of cellulose and liquefaction of wood-processing sidestreams.

For more information, contact Dr. Miguel Caro ([email protected]). Further content, resources and news about the group and our work can be found at

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