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Manuscript title: Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Dattila, Federico | - |
| dc.date.accessioned | 2020-08-15T15:43:45Z | - |
| dc.date.available | 2020-09-16T13:23:42Z | - |
| dc.date.created | 2020-08-15T17:43:43.836+02:00 | - |
| dc.date.issued | 2020-08-15T17:43:43.836+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/27013 | - |
| dc.description | Final configuration for 4R-red-500-R. | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Active and Selective Ensembles in Oxide-Derived Copper Catalysts for CO2 Reduction DOI: 10.1021/acsenergylett.0c01777 | * |
| dc.relation.uri | http://dx.doi.org/10.1021/acsenergylett.0c01777 | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2020 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | NEB | - |
| dc.subject | Hubbard | - |
| dc.subject | Ab initio molecular dynamics | - |
| dc.subject | Nudged elastic band | - |
| dc.subject | Vibrational frequencies | - |
| dc.title | /AIMD 4R-red-500-R-final | - |
| dc.type | dataset | - |
| dc.date.updated | 2020-08-15T15:43:45Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -1788.59312355 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Cu288O128 | en |
| cml.calculationtype | Ab-Initio Molecular Dynamics | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | redCO2_OD-Cu - DOI: 10.19061/iochem-bd-1-165 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/27013
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