S-chains adsorbed onto amorphous water ice models
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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.
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Zenodo创建时间：
2024-05-08
