1. Institute of Chemical Research of Catalonia
  2. López Research Group
  3. Data Set for: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study

ioChem-BD Browse module - Item page

Item metadata and files

Code snippets

Actions:

View dataDownload geometry
Files in This Item:
File Retrieve
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.accessioned2018-09-21T09:43:35Z-
dc.date.available2018-10-30T17:02:51Z-
dc.date.created2018-09-21T11:43:33.643+02:00-
dc.date.issued2018-09-21T11:43:33.643+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/13642-
dc.descriptionPd1118H-TS2trans-
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/2butyne/Pd/111/8H C4H7NTtoC4H8trans-
dc.typedataset-
dc.date.updated2018-09-21T09:43:35Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexen
cml.methodDFTen
cml.shelltypeClosed shellen
cml.energy.value-326.74718654en
cml.energy.unitseVen
cml.formula.genericC4H14Pd45en
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

Show simple item record
Share Facebook Twitter Email


Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/13642

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