Hybrid quantum mechanical/molecular mechanical (QM/MM) methods are a powerful
computational tool for the investigation of all forms of catalysis, as they allow for an accurate …

The binding energies (BE) of molecules on the interstellar grains are crucial in the chemical
evolution of the interstellar medium (ISM). Both temperature-programmed desorption (TPD) …

Molecular hydrogen is the most abundant molecular species in the universe. While no
doubts exist that it is mainly formed on the interstellar dust grain surfaces, many details of …

Ozone is a major source of OH radicals in the troposphere. It is well-known that
photodissociation of ozone is key for the conversion of ozone into OH radicals. In the present …

One of the most serious limitations of current astrochemical models with the rate equation
(RE) approach is that only a single type of binding site is considered in grain surface …

Interstellar grains are composed by a rocky core (usually amorphous silicates) covered by
an icy mantle, the most abundant molecule being H2O followed by CO, CO2, NH3, and also …

Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analysed
using molecular dynamic simulations. The underlying potential energy surface was provided …

The detection of phosphorous-bearing molecules in interstellar environments constitutes a
fundamental task for understanding the formation of prebiotic molecules, but it is also a …

The knowledge of the binding energy of molecules on astrophysically relevant ices can help
to obtain an estimate of the desorption rate, ie the molecules residence time on the surface …

Nonthermal desorption of molecules from icy grain surfaces is required to explain molecular
line observations in the cold gas of star-forming regions. Chemical desorption is one of the …