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Manuscript title: Data-driven models for ground and excited states for Single Atoms on Ceria

DOI: 10.1038/s41524-022-00852-1

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DC FieldValueLanguage
dc.contributor.authorGeiger, Julian-
dc.date.accessioned2022-03-01T14:48:58Z-
dc.date.available2022-08-18T15:16:27Z-
dc.date.created2022-03-01T15:48:57.008+01:00-
dc.date.issued2022-03-01T15:48:57.008+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/37780-
dc.descriptionSecond step-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Data-driven models for ground and excited states for Single Atoms on Ceria DOI: 10.1038/s41524-022-00852-1*
dc.relation.urihttp://dx.doi.org/10.1038/s41524-022-00852-1*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2022-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlePt-4O-2Ce3-28_34-
dc.typedataset-
dc.date.updated2022-03-01T14:48:58Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyen
cml.methodDFTen
cml.shelltypeOpen shellen
cml.energy.value-857.12988058en
cml.energy.unitseVen
cml.formula.genericCe36O72Pten
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:ceria_sac - DOI: 10.19061/iochem-bd-1-230



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/37780

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