Quantum chemical calculations reveal water ice mantles on interstellar grains catalyze the formation of orthosilicic acid (Si(OH)₄) from SiO, providing a low-temperature pathway for silicate dust formation in dense clouds.

Computational comparisons of pre-exponential factor models for desorption from ices recommend using the approaches by Tait and Campbell, which provide consistent temperature predictions based on tabulated data while offering a cost-effective strategy for including vibrational contributions when necessary.

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.

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 chemistry.

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 interstellar chemistry.

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 facilitating CO dissociation with the aid of hydrogen.

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 interstellar ice chemistry.

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 occurring upon desorption.

The binding energy distribution of methanol on interstellar ice grains, particularly a low-energy fraction (ca. 2%, 10 kJ mol⁻¹), enables its thermal desorption into the gas phase even in cold cosmic environments, resolving a long-standing observational challenge.

Theoretical simulations of the reaction of excited atomic sulfur (¹D) with water on an 18-molecule ice cluster reveal that the ice environment stabilizes novel products (H₂OS and HOSH) by dissipating energy and altering reaction pathways, demonstrating that gas-phase reaction models are insufficient for interstellar ice chemistry.