Code snippets

Actions:

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

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.accessioned2018-07-23T16:10:26Z-
dc.date.available2018-10-30T17:02:49Z-
dc.date.created2018-07-23T18:10:25.162+02:00-
dc.date.issued2018-07-23T18:10:25.162+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/10489-
dc.descriptionNi1008H-TS1T-
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/100/8H C4H8toC4H9T-
dc.typedataset-
dc.date.updated2018-07-23T16:10:26Z-
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Apr 2 2013 14:53:31) complexen
cml.methodDFTen
cml.shelltypeOpen shellen
cml.energy.value-300.65294013en
cml.energy.unitseVen
cml.formula.genericC4H16Ni40en
cml.calculationtypeFrequenciesen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
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 - DOI: 10.19061/iochem-bd-1-87



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/10489

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