S-chains adsorbed onto amorphous water ice models
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Perrero, Jessica
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Leire, Beitia-Antero
2
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Fuente, Asunción
3
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Ugliengo, Piero
4
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Albert Rimola
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1
Universitat Autònoma de Barcelona
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2
Universidad Complutense de Madrid
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3
Centro de Astrobiología
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4
University of Turin
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Editorial: Zenodo
Año de publicación: 2024
Tipo: Dataset
Resumen
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.
Información de financiación
Financiadores
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European Commission
- Quantum Chemistry on Interstellar Grains
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European Commission
- The trail of sulphur: from molecular clouds to life