Code snippets

Actions:

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

Manuscript title: Concerted Chemoselective Hydrogenation of Acrolein on Secondary Phosphine Oxide Decorated Gold Nanoparticles

Journal: ACS Catal.

DOI: 10.1021/acscatal.7b00355

Full metadata record
DC FieldValueLanguage
dc.contributor.authorAlmora, Neyvis-
dc.date.accessioned2017-01-23T15:10:40Z-
dc.date.available2017-06-11T11:08:05Z-
dc.date.created2017-01-23T16:10:39.042+01:00-
dc.date.issued2017-01-23T16:10:39.042+01:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/1787-
dc.descriptionOptimized configuration of acrolein adsorbed-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Concerted Chemoselective Hydrogenation of Acrolein on Secondary Phosphine Oxide Decorated Gold Nanoparticles DOI: 10.1021/acscatal.7b00355 Journal: ACS Catal.*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleADS_of_acrolein_on_Au55(Ph2PO)27-
dc.typedataset-
dc.date.updated2017-01-23T15:10:40Z-
cml.program.namevaspen
cml.program.version5.3.5en
cml.program.other31Mar14 (build May 07 2014 17:30:20) gamma-onlyen
cml.shelltypeClosed shellen
cml.energy.value-4471.11335139en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:AuNP-SPO



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/1787

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