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Manuscript title: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods

DOI: 10.1021/acs.jpclett.8b00536

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DC FieldValueLanguage
dc.contributor.authorRellán, Marcos-
dc.date.accessioned2017-12-22T11:33:22Z-
dc.date.available2018-04-30T14:59:26Z-
dc.date.created2017-12-22T12:33:21.247+01:00-
dc.date.issued2017-12-22T12:33:21.247+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/8531-
dc.descriptionMoO3 defective Ot surface with two Mo(V), 3x2 cell-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods DOI: 10.1021/acs.jpclett.8b00536*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-59-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titlevac-Ot_2xMo(V)_3x2-
dc.typedataset-
dc.date.updated2017-12-22T11:33:22Z-
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Mar 2 2016 16:13:58) complexen
cml.shelltypeOpen shellen
cml.energy.value-714.88948272en
cml.energy.unitseVen
cml.formula.genericMo24O71en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Collection of: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/8531

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