CompMaterChem

The Computational Material Chemistry Group at the Department of Chemical and Geological Sciences of the University of Modena and Reggio Emilia is composed by Maria Cristina Menziani (Full Professor), Prof. Alfonso Pedone (Associate Professor), Dr. Francesco Muniz-Miranda (Tenure track Researcher, RTDB), Dr. Luca Brugnoli (post-doc), Dr. Federica Lodesani (post-doc Student), Dr. Marco Bertani (PhD Student) and Dr. Annalisa Pallini (PhD Student).

The group scientific and technological expertise is in the field of theoretical and computational modeling of  ground and excited state properties of inorganic and organic molecules embedded in different environments, hybrid organic/inorganic nanoparticles, oxide glasses, organic molecular crystals and complex biological systems.

The domain of competence of our group includes:

1. Density Functional Theory (DFT) and Time-Dependent DFT

2. Car-Parrinello Molecular Dynamics Simulations

3. Development of accurate Force-Field parameters

4. Molecular Mechanics and Classical Molecular Dynamics Simulations.

5. Hybrid QM/QM' and QM/MM methods

6. Coarse Grain Molecular Dynamics Simulations

7. Optical and Magnetic Computational Spectroscopy

8. Machine Learning applications to MD and property prediction