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Manuscript title: Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation

Journal: ChemCatChem

DOI: 10.1002/cctc.201801430R2

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DC FieldValueLanguage
dc.contributor.authorLi, Qiang-
dc.date.accessioned2018-08-23T10:31:36Z-
dc.date.available2018-10-26T13:18:08Z-
dc.date.created2018-08-23T12:31:35.14+02:00-
dc.date.issued2018-08-23T12:31:35.14+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/12848-
dc.descriptionts_2-3-1-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation DOI: 10.1002/cctc.201801430R2 Journal: ChemCatChem*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-94-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_2_3_1-
dc.typedataset-
dc.date.updated2018-08-23T10:31:36Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-932.68975671en
cml.energy.unitseVen
cml.formula.genericC5H10Ni80OP64en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation - DOI: 10.19061/iochem-bd-1-94



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/12848

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