Published August 28, 2023
| Version v1
Journal article
Open
Data supporting article "Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method"
Authors/Creators
- 1. ETH Zurich
- 2. University of Groningen
- 3. University of Toronto
Description
This repository contains the run of the Snakemake workflow used to generate all the data and produce the manuscript for the paper "Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using semi-empirical quantum chemistry"
Files
Files
(216.6 MB)
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md5:775f710392171fe7c790886b7ce9afd2
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216.6 MB | Download |