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Manuscript title: Driving electrochemical organic hydrogenations on metal catalysts by tailoring hydrogen surface coverages
Journal: J. Am. Chem. Soc.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Ciotti, Anna | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2023-11-06T15:02:52Z | - |
| dc.date.available | 2025-03-22T08:14:59Z | - |
| dc.date.created | 2023-11-06T16:02:50.472+01:00 | - |
| dc.date.issued | 2023-11-06T16:02:50.472+01:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/313212 | - |
| dc.description | Surface coverage calculations of 3 h on cu | - |
| dc.publisher | Trinity College Dublin | - |
| dc.publisher | Irish Centre for High end Computing | - |
| dc.relation | Original title: Driving electrochemical organic hydrogenations on metal catalysts by tailoring hydrogen surface coverages Journal: J. Am. Chem. Soc. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-303 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /surface_coverage/cu/h/3 3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-11-06T15:02:52Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -32.47038380 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | H3Cu16 | 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: | electrochemical_hydrogenation_of_acetophenone - DOI: 10.19061/iochem-bd-6-303 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/313212
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