Projects per year
Description
This Supporting Material contains: Fractional coordinates of HF-3c optimized adsorption complexes for both amorphous and crystalline periodic ice models in .mol format, editable with MOLDRAW, using CRYSTAL17 computer code; Images of the adsorption features at crystalline periodic ice models, in which electrostatic potential maps, spin density maps (when available) and vibrational features are displayed; A pdf file with a thorough guide to the computation of BEs and the basis sets employed for the calculations.
Date made available | 5 Jul 2022 |
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Publisher | Zenodo |
Projects
- 1 Active
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QUANTUMGRAIN: Quantum Chemistry on Interstellar Grains
Rimola Gibert, A., Enrique Romero, J., Martinez i Bachs, B., Perrero ., J., Peña Asensio, E., Luque Urrutia, J. A., Pareras Niell, G., Kakkar , H., Ferrero , S., Corno, M., Mates Torres, E., Bancone , N., Pareras Niell, G., Mates Torres, E. & Bariosco, V.
1/09/20 → 31/08/25
Project: International research project
Research output
- 1 Article
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Binding Energies of Interstellar Relevant S-bearing Species on Water Ice Mantles: A Quantum Mechanical Investigation
Perrero, J., Enrique-Romero, J., Ferrero, S., Ceccarelli, C., Podio, L., Codella, C., Rimola, A. & Ugliengo, P., 1 Oct 2022, In: Astrophysical Journal. 938, 2, 158.Research output: Contribution to journal › Article › Research › peer-review
Open Access2 Citations (Scopus)