Published February 12, 2024
| Version v1
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S-chains adsorbed onto amorphous water ice models
Description
This Supporting Material contains:
- The fractional coordinates of DFT optimized adsorption complexes for crystalline and amorphous periodic ice models in .mol format, editable with MOLDRAW, using CRYSTAL17 computer code;
- The images of Raman and IR spectra computed for gas phase and adsorbed S-chains.
- The frequencies and their intensities computed for each species in gas phase, adsorbed in the cavity region and on the flat region.