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Topics of interest

The Research Group in Computational Modeling and Simulation focuses on the study and optimization of solid-state materials for applications such as solar energy conversion, catalysis, and energy storage. To achieve this, we develop and employ multiscale models, combining quantum methods like Density Functional Theory with classical approaches such as Molecular Dynamics and Monte Carlo simulations. This allows us to understand material interactions across different scales. Furthermore, the research group collaborates with national and international experimental groups working in disciplines such as materials science and engineering, physics, and chemistry.

• Surfaces and interfaces.
• Two-dimensional materials.
• Solar panels.
• Hydrogen storage.

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