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:
- to construct realistic structural models for surfaces of interstellar grains,
- 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
- to determine the actual role of the surfaces in the studied reactions.
More information can be found in the file below: