Data supporting article "Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method"

Jorner, Kjell; Pollice, Robert; Lavigne, Cyrille; Aspuru-Guzik, Alán

doi:10.5281/zenodo.10569815

Published January 25, 2024 | Version v2

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Data supporting article "Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method"

1. ETH Zurich
2. University of Groningen
3. University of Toronto

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"

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License: Creative Commons Attribution 4.0 International

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Created: January 25, 2024
Modified: January 25, 2024

Data supporting article "Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method"

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