Published February 23, 2024
| Version 1.0.0
Dataset
Open
Data set for the journal article ''Nanoscale chemical reaction exploration with a quantum magnifying glass''
Description
This data set includes the raw data of the esterification and hydrogenation discussed in the journal article alongside with the Scine Puffin Singularity container, steering protocol files, Swoose parameters, (pre-)releases of the software, and Python scripts for individual steps without the graphical user interface to reproduce the data.
Files
Files
(6.1 GB)
| Name | Size | Download all |
|---|---|---|
|
md5:ede6dd736a9df916273cb05def8bcd85
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6.1 GB | Download |
Additional details
Related works
- Is supplement to
- Preprint: 10.1038/s41467-024-49594-2 (DOI)
Funding
- Swiss National Science Foundation
- NCCR Catalysis (phase I) 180544
Dates
- Available
-
2024-02-25