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Francesco Mercuri



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This is an incomplete list of my current and past research activities.

Modeling of nanostructured materials and devices for organic and hybrid optoelectronics and organic photovoltaics (OPV):

Low-dimensional nanostructured materials:

High-performance computing:

Older research topics:

  • Transition path sampling simulations of the nucleation process in complex materials
  • Electronic structure calculations and molecular dynamics simulations of rotaxanes and [2]catenane-based molecular machines [more]
  • Band structure and density functional calculations on titanoxanes [more]
  • Ab-initio molecular dynamics simulations of solvation properties of alkali metals in water [more]
  • Theoretical investigations on the electronic properties of conductive polymers [more]
  • Development and porting of ab-initio computational kernels for potential energy surface calculations [more]
  • Development of graphical interfaces for ab-initio chemistry codes [more]
  • The PQE2000 project: development of a multi-purpose high-performance computing platform and programming paradigm [more]
  • Molecular dynamics simulations of the implosion process in hydrogenated palladium lattices [more]
  • Theoretical investigations on dinitrogen activation [more]

  • Other stuff: