HCN tetramerization on forsterite surfaces
Description
This dataset contains all the structures involved in the tetramerization of HCN on the (120) forsterite surface, as described in Bancone at al. 2025. Gas-phase structures, together with those of adsorbed reacting species are reported with and without the presence of water molecules (see paper). All the structures are optimized at the PBEsol-D3 level of theory.
Resources
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http://data.europa.eu/88u/dataset/oai-zenodo-org-15534408 |
Tags
- dft
- silicates
- damn
- adenine