Nano Structured Materials

Computer modelling is used to provide fundamental atomic-scale insights into the physical and chemical processes that govern the functional properties of nano structured materials. 

Our simulations aim to characterise, engineer and discover materials for innovative applications in nano technologies, renewable energies, electronics, optics, and catalysis. 

We develop and apply theories and simulation techniques centered on Density Functional Theory, and ranging from empirical modelling to many-body theories and quantum chemistry.

The main research lines are:

  • Materials for renewable energy: Artificial photosynthesis, photovoltaics, fuel cells and gas conversion technologies
  • Physics and chemical reactivity of surfaces & nano structures
  • Interface dynamics, friction and adhesion at the nano- and meso-scale
  • Ferroelectrics, multiferroics and functional oxides
  • Organic and metal-organic molecular assemblies at surfaces
  • Computational spectroscopy