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.