Computational Chemistry at it’s finest

The Materials Modeling and Design Group (MMDG) in the Department of Chemistry at the University of Crete was established in 2001 and is supervised by Prof. George E. Froudakis. We perform research in designing, modeling and investigating properties of nanostructures and porous materials for Energy, Environment and Health applications.

MMD group focuses on advanced computational modeling of nanomaterials, combining quantum chemistry with large-scale simulations. Using methods like Density Functional Theory, Monte Carlo, and high-level ab initio techniques, we study the structural, electronic, and spectroscopic behavior of complex systems. Our recent work integrates Artificial Intelligence to accelerate materials discovery and enhance predictive modeling.