Research output per year
Research output per year
Description
This dataset contains the atomic coordinates in the crystallographic interchange format (CIF) of the periodic model of a proton-ordered water icy grain surface as resulted from the geometry optimization at B3LYP-D3/A-VTZ * level with the CRYSTAL17 computer code. The crystallographic unit cell has the c-axis arbitrary defined to be 30 Å to simulate the void upper/lower the icy surface.
| Date made available | 14 Apr 2021 |
|---|---|
| Publisher | Zenodo |
Research output
- 1 Article
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Binding energies of interstellar molecules on crystalline and amorphous models of water ice by ab initio calculations
Ferrero, S., Zamirri, L., Ceccarelli, C., Witzel, A., Rimola, A. & Ugliengo, P., 20 Nov 2020, In: Astrophysical Journal. 904, 1, 20 p., abb953.Research output: Contribution to journal › Article › Research › peer-review
Open Access42 Citations (Scopus)
Datasets
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Atomic coordinates of the structures of iCOMs adsorbed at the surface of a crystalline ice model
Ferrero , S. (Creator), Zamirri, L. (Creator), Ceccarelli, C. (Creator), Witzel, A. (Creator), Rimola, A. (Creator), Ugliengo, P. (Creator) & Ugliengo, P. (Contributor), Zenodo, 14 Apr 2021
DOI: 10.5281/zenodo.4603782, https://zenodo.org/record/4603782
Dataset
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Atomic coordinates of the structures of iCOMs adsorbed at the surface of an amorphous ice model
Ferrero, S. (Creator), Zamirri, L. (Creator), Ceccarelli, C. (Creator), Witzel, A. (Creator), Rimola, A. (Creator), Ugliengo, P. (Creator) & Ugliengo, P. (Contributor), Zenodo, 14 Apr 2021
DOI: 10.5281/zenodo.4603786, https://zenodo.org/record/4603786
Dataset