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Manuscript title: Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction

Journal: Nat. Commun.

DOI: 10.1038/s41467-018-08208-4

Full metadata record
DC FieldValueLanguage
dc.contributor.authorBandeira, Nuno-
dc.date.accessioned2018-09-19T15:01:25Z-
dc.date.available2019-01-01T15:40:30Z-
dc.date.created2018-09-19T17:01:24.145+02:00-
dc.date.issued2018-09-19T17:01:24.145+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/13630-
dc.descriptionMo2O2S6H-
dc.publisher(b) Institute of Chemical Research of Catalonia-
dc.publisher(a) WestCHEM, School of Chemistry, University of Glasgow, Glasgow, G12 8QQ, UK.||-
dc.publisher(ICIQ), The Barcelona Institute of Science and Technology, Avgda. Països Catalans 16, 43007 Tarragona, Spain.-
dc.publisher(f) Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Av. dels Països Catalans, 26, 43007 Tarragona, Spain.-
dc.publisher(e) Beijing Advanced Innovation Center for Soft Matter Science and Engineering, State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, 100029 Beijing, P. R. China. Email: songyufei@hotmail.com.-
dc.publisher(d) Centro de Química Estrutural, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais 1, 1049-001 Lisboa, Portugal.-
dc.publisher(c) BioISI – BioSystems and Integrative Sciences Institute, Faculdade de Ciências da Universidade de Lisboa, Campo Grande, 1749-016 Lisboa, Portugal.-
dc.relationOriginal title: Tuning and mechanistic insights of metal chalcogenide molecular catalysts for the hydrogen-evolution reaction DOI: 10.1038/s41467-018-08208-4 Journal: Nat. Commun.*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/0_electrons/1_H+/Mo2O2S6H A-
dc.typedataset-
dc.date.updated2018-09-19T15:01:25Z-
cml.program.nameADFen
cml.program.version2017en
cml.methodDFTen
cml.basissetTZ2Pen
cml.multiplicity1en
cml.spintypeRestricteden
cml.charge-1en
cml.energy.value-2.63445499en
cml.energy.unitsEhen
cml.formula.genericHMo2O2S6en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Hydrogen_Evolution_Catalysis



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