The Materials Modeling and Design Group (MMDG) in the Department of Chemistry at the University of Crete was established in 2001. We perform research in designing, modeling and investigating properties of nanostructures and porous materials for Energy, Enviromental and Health applications.
MMDG is supervised by Professor George E. Froudakis.
The MMDG group has broad experience in modeling nanomaterials. Multi-scale computational techniques are developed in–house and used for simulating large systems with accurate quantum chemistry methods. Most simulations are based on Density Functional Theory (DFT) and Monte Carlo methodology. In addition, the group has considerable experience in high–accuracy ab–initio techniques (MP2–4, CC, CAS–SCF, MRDCI) for the study of structural, bonding, electronic and spectroscopic properties of molecules and clusters. Recently, a new computational methodology for large-scale screening of materials with the use of Machine Learning algorithms (ML) was developed
