Scope: Simulations of Molecule Formation on Interstellar Grain Surfaces

Objectives: to simulate by means of computational chemistry and molecular modelling methods processes occurring on the surfaces of interstellar grains, in particular those that lead to the formation of astrochemcially-relevant molecules.

In particular, the tasks to develop are:

  1. to construct realistic structural models for surfaces of interstellar grains,
  2. to characterize the elementary physico-chemical steps involved in the synthetic routes occurring on the grain surface models with static (i.e., PES characterization) and molecular dynamics (AIMD and metadynamics) simulations, complemented by kinetic calculations, and
  3. to determine the actual role of the surfaces in the studied reactions.

More information can be found in the file below: