Computational Multiscale Strategies for Materials and Environment

The main research activity is related to development and application of computational multiscale strategies to investigate physico-chemical and mechanical properties of materials that find a wide range of application in medicine, engineering, pharmaceutical, nanotechnology, electronic and phovoltaic industries as well as geological and environment sciences.
The domain of competence of our group includes:

• Density Functional Theory (DFT) and Time-Dependent DFT
• Response Theory
• Car-Parrinello Molecular Dynamics Simulations
• Development of accurate Force-Field parameters
• Molecular Mechanics and Classical Molecular Dynamics Simulations.
• Hybrid QM/QM' and QM/MM methods
• Optical and Magnetic Computational Spectroscopy
• Finite Element Method (FEM)

The research topics that we are currently investigating cover:

• Oxide Glasses and metal-oxide crystals for environmental, biomedical and electronic applications
• Metal-organic and silica-based nanoparticles for nanomedicine, photonic and sensing applications
• Organic molecular crystals and metal-organic co-crystals for pharmaceutical, agrochemical pigments, dyes and electronic applications 
• Water/ice interaction with inorganic coating for energy application
• Bio-inorganic interphases for nano-biotechnology applications 
• Surfaces and surface reactions
• Homogeneous and heterogeneous catalysis

Researchers: Bortolotti, Faglioni, Malavasi, Montorsi, Menziani, Pedone.