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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.