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CITATION.cff
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message: If you use this dataset, please cite both the article from preferred-citation and the metadata below.
title: Quantum alchemy of atoms dataset
authors:
- family-names: Eikey
given-names: Emily A.
orcid: "https://orcid.org/0000-0001-9589-4331"
- family-names: Maldonado
given-names: Alex M.
orcid: "https://orcid.org/0000-0003-3280-062X"
- family-names: Griego
given-names: Charles D.
- family-names: Rudorff
given-names: Guido Falk
name-particle: von
orcid: "https://orcid.org/0000-0001-7987-4330"
- family-names: Keith
given-names: John A.
email: jakeith@pitt.edu
orcid: "https://orcid.org/0000-0002-6583-6322"
type: dataset
version: v1.0.0
repository-code: "https://github.com/keithgroup/qa-atoms-data"
license: CC-BY-4.0
date-released: "2021-11-22"
identifiers:
- description: The concept DOI of the work.
type: doi
value: 10.5281/zenodo.5718715
preferred-citation:
title: "Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states"
authors:
- family-names: Eikey
given-names: Emily A.
orcid: "https://orcid.org/0000-0001-9589-4331"
- family-names: Maldonado
given-names: Alex M.
orcid: "https://orcid.org/0000-0003-3280-062X"
- family-names: Griego
given-names: Charles D.
- family-names: Rudorff
given-names: Guido Falk
name-particle: von
orcid: "https://orcid.org/0000-0001-7987-4330"
- family-names: Keith
given-names: John A.
email: jakeith@pitt.edu
orcid: "https://orcid.org/0000-0002-6583-6322"
type: article
journal: "ChemRxiv"
date-released: "2021-11-22"
publisher: Cambridge Open Engage
doi: 10.26434/chemrxiv-2021-3l4zh
cff-version: 1.2.0