ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
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.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Fako, Edvin | - |
| dc.date.accessioned | 2018-05-16T13:26:56Z | - |
| dc.date.available | 2018-11-24T08:23:40Z | - |
| dc.date.created | 2018-05-16T15:26:54.946+02:00 | - |
| dc.date.issued | 2018-05-16T15:26:54.946+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/9454 | - |
| dc.description | H2_AuCl@3pyridinicN | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original 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.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | H2_b1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-05-16T13:26:56Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | en |
| cml.method | PBE | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -2003.33269776 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C212H2ClAuN3 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Au_NC_hydrogenation - DOI: 10.19061/iochem-bd-1-79 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/9454
Item files in Browse 
HTML5 resume (see conditions inside)