S-chains adsorbed onto amorphous water ice models
收藏NIAID Data Ecosystem2026-05-02 收录
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https://zenodo.org/record/10650676
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资源简介：
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.
创建时间：
2024-05-08
