por Albert Rimola | May 27, 2026 | Publication
A direct neutral reaction on forsterite surfaces, rather than the Strecker pathway, can spontaneously form glycine through a low-barrier exoergic process at temperatures above 150 K, but the product’s strong adsorption and distinct altered spectral features may...
por Albert Rimola | May 27, 2026 | Publication
The nudged elastic band method has been implemented in the CRYSTAL code using Gaussian-type orbitals and hybrid functionals, and validated on molecular and periodic zeolite systems, enabling accurate transition state characterization for condensed-phase reactions. The...
por Albert Rimola | May 27, 2026 | Publication
A computationally modeled non-diffusive three-body reaction on water ice—involving CO hydrogenation near a CH₃ radical—can efficiently form acetaldehyde at temperatures as low as 10 K, offering a potential route to interstellar complex organic molecules in cold...
por Albert Rimola | May 27, 2026 | Publication
Confining an Fe₁₃ nanocluster within a chabazite zeolite shifts the chemoselectivity of CS + H₂ from hydrogenation to C–S bond cleavage (forming H₂S and CH₄ instead of H₂CS), suggesting zeolites as nanoreactors that could help address the interstellar missing sulfur...
por Albert Rimola | May 27, 2026 | Publication
A multiscale computational framework for H₂S diffusion on amorphous solid water reveals negligible thermal diffusion below 20 K and no universal scaling between binding energy and diffusion barriers, challenging current assumptions in astrochemical models....
