Research output per year
Research output per year
Description
This dataset contains the atomic coordinates in the MOLDRAW format (.mol files) of the B3LYP-D3/A-VTZ* optimized structures of iCOMs adsorbed at the surface of a periodic model of proton-ordered crystalline water icy grain using the CRYSTAL17 computer code. Each file can be easily converted in input for the variety of quantum mechanical programs, like VASP, QE, etc.
| 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 Access22 Citations (Scopus)
Datasets
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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 Gibert, A. (Creator), Ugliengo, P. (Creator) & Ugliengo, P. (Contributor), Zenodo, 14 Apr 2021
DOI: 10.5281/zenodo.4603786, https://zenodo.org/record/4603786
Dataset
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Atomic coordinates of the periodic crystalline ice grain model
Ferrero , S. (Creator), Zamirri, L. (Creator), Ceccarelli, C. (Creator), Witzel, A. (Creator), Rimola Gibert, A. (Creator), Ugliengo, P. (Creator) & Ugliengo, P. (Contributor), Zenodo, 14 Apr 2021
DOI: 10.5281/zenodo.4603774, https://zenodo.org/record/4603774
Dataset