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Manuscript title: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study

Journal: J. Phys. Chem. C

DOI: 10.1021/acs.jpcc.8b06880

Full metadata record
DC FieldValueLanguage
dc.contributor.authorNavarro-Ruiz, Javier-
dc.contributor.authorCornu, Damien-
dc.date.accessioned2018-07-23T16:09:47Z-
dc.date.available2018-10-30T17:02:25Z-
dc.date.created2018-07-23T18:09:46.352+02:00-
dc.date.issued2018-07-23T18:09:46.352+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/10465-
dc.descriptionNi1119H-nbutane-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study DOI: 10.1021/acs.jpcc.8b06880 Journal: J. Phys. Chem. C*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectAlkynes-
dc.subjectPlatinum-
dc.subjectAlkenes-
dc.subjectNickel-
dc.subjectHydrogenation-
dc.subjectPalladium-
dc.title/1butene/Ni/111/9H C4H10T-
dc.typedataset-
dc.date.updated2018-07-23T16:09:47Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexen
cml.methodDFTen
cml.shelltypeOpen shellen
cml.energy.value-335.34219982en
cml.energy.unitseVen
cml.formula.genericC4H17Ni45en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Data Set for: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study



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