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ASTROCHEMISTRY AND PREBIOTIC CHEMISTRY
ASTROCHEMISTRY AND PREBIOTIC CHEMISTRY
Interaction of interstellar relevant molecules with dust grains
Development of ACO-FROST python-based code for the modelling of dirty grain mantles (H2O, CO, CO2, NH3, CH4, ...), and Binding Energy (BE) calculation.
Our publication: the ACO-FROST codeTheoretical calculation of binding energies of small molecules and radicals with the icy mantles of interstellar dust grain with ONIOM based strategies (QM:SE, where QM = CCSD(T), DFT and SE = xTB, neural network potentials, etc.)
Our publications: NH3 BE distribution, H2O BE distributionAdsorption and reactivity of HCN with the rocky core (forsterite, Mg2SiO4) of dust grains, towards the formation of adenine
Our publication: Forsterite surface/HCN adsorption
Corrosion of Schreibersite (Fe2NiP) meteoric material
Simulation of the corrosion process operated by water and other biological bricks of life dissolved in solution (sugars, nitrogenous bases) to study: i) the production of phosphorus oxygenated compounds from the interaction of water and Schreibersite, and ii) the phosphorylation of organic compunds (formation of C-O-P bond)
Our publications: Schreibersite bulk and surfaces, Schreibersite surface/water interaction, Schreibersite surface/water reactivity
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