Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File  
INCARDownload
output.cmlDownload
Referenced by:

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

Journal: ChemCatChem

DOI: 10.1002/cctc.201801430R2

Full metadata record
DC FieldValueLanguage
dc.contributor.authorLi, Qiang-
dc.date.accessioned2018-08-23T10:30:35Z-
dc.date.available2018-10-26T13:18:04Z-
dc.date.created2018-08-23T12:30:33.812+02:00-
dc.date.issued2018-08-23T12:30:33.812+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/12821-
dc.descriptionh2-
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/solvation/no_solv h2-
dc.typedataset-
dc.date.updated2018-08-23T10:30:35Z-
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Jun 22 2017 15:26:47) complexen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-6.77537824en
cml.energy.unitseVen
cml.formula.genericH2en
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/100/12821

Item files in Browse  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License