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Referenced by:
Manuscript title: Mechanism of ethylene oxychlorination on ceria
Journal: ACS Catal.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Scharfe, Matthias | - |
| dc.coverage.spatial | ES Barcelona Barcelona | - |
| dc.date.accessioned | 2017-12-20T21:41:57Z | - |
| dc.date.available | 2018-02-19T15:48:34Z | - |
| dc.date.created | 2017-12-20T22:41:55.134+01:00 | - |
| dc.date.issued | 2017-12-20T22:41:55.134+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/139672 | - |
| dc.description | stoichiometric CeO2(111) surface, step 13, final | - |
| dc.publisher | Leibniz-Institut für Katalyse | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.publisher | ETH Zurich | - |
| dc.publisher | Università di Udine | - |
| dc.relation | Original title: Mechanism of ethylene oxychlorination on ceria DOI: 10.1021/acscatal.7b04431 Journal: ACS Catal. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-5 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | s-13-final | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-12-20T21:41:57Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.5 | en |
| cml.program.other | 31Mar14 (build Jun 03 2014 15:06:09) complex | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -708.50446828 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C2H6Ce27Cl2O54 | 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: | CeO2_-_C2H4_oxychlorination - DOI: 10.19061/iochem-bd-6-5 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/139672
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