por Albert Rimola | Dic 12, 2025 | Publication
Ab initio molecular dynamics simulations reveal a graphene model of carbonaceous dust grains absorbs only part of the energy from H₂ formation, leaving the new molecule with enough internal energy to undergo chemical desorption in diffuse interstellar clouds....
por Albert Rimola | Dic 12, 2025 | Publication
Efficient automated method using pairwise potentials predicts adsorption sites and energies on ionic surfaces, validated by comparisons to DFT for systems like formaldehyde on forsterite, enabling the rapid exploration of complex surfaces for catalysis and prebiotic...
por Albert Rimola | Dic 12, 2025 | Publication
combining experimental infrared spectroscopy with automated DFT calculations successfully models the adsorption of CO₂ and SO₂ on forsterite dust grains, identifying specific physisorbed and chemisorbed configurations that explain observed spectral features and inform...
por Albert Rimola | Dic 12, 2025 | Publication
A realistic computational model demonstrates that silica-supported iron nanoclusters can act as effective astrocatalysts for Fischer–Tropsch-type reactions in space, enabling the formation of methanol, ethanol, and hydrocarbons at temperatures above 100 K by...
por Albert Rimola | Dic 12, 2025 | Publication
Quantum chemical calculations provide accurate binding energies and simulated infrared spectra for key molecules (like CO, CO₂, CH₃OH) adsorbed on water ice, serving as crucial reference data for interpreting observations from telescopes like JWST and understanding...
por Albert Rimola | Dic 12, 2025 | Publication
Computational studies reveal the formation of the detected interstellar molecule syn-glycolamide is feasible on icy grains through the low-barrier coupling of formamide and formaldehyde radicals followed by hydrogenation, with the anti-to-syn isomerization likely...
