Code snippets

Actions:

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

Manuscript title: Design of Single Gold Atoms on Nitrogen‐Doped Carbon for Molecular Recognition in Alkyne Semi‐Hydrogenation

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/ange.201805820

Full metadata record
DC FieldValueLanguage
dc.contributor.authorFako, Edvin-
dc.date.accessioned2018-05-16T13:27:20Z-
dc.date.available2018-11-24T08:23:33Z-
dc.date.created2018-05-16T15:27:19.563+02:00-
dc.date.issued2018-05-16T15:27:19.563+02:00-
dc.identifier.urihttps://iochem-bd.iciq.es/browse/handle/100/9469-
dc.descriptiongamma-ol_AuCl@4pyridinicN-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Design of Single Gold Atoms on Nitrogen‐Doped Carbon for Molecular Recognition in Alkyne Semi‐Hydrogenation DOI: 10.1002/ange.201805820 Journal: Angew. Chem. Int. Ed.*
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.titleADS_a6_gamma-ol-
dc.typedataset-
dc.date.updated2018-05-16T13:27:20Z-
cml.program.namevaspen
cml.program.version5.4.4en
cml.program.other18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexen
cml.methodPBEen
cml.shelltypeClosed shellen
cml.energy.value-2063.55402786en
cml.energy.unitseVen
cml.formula.genericC215H8AuN4Oen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
Appears in Collections:Au_NC_hydrogenation



Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/9469

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