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Manuscript title: Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Strugovshchikov, Evgenii | - |
| dc.coverage.spatial | ES Tarragona | - |
| dc.date.accessioned | 2023-12-17T12:25:21Z | - |
| dc.date.available | 2023-12-17T12:25:21Z | - |
| dc.date.created | 2023-12-17T13:25:20.139+01:00 | - |
| dc.date.issued | 2023-12-17T13:25:20.139+01:00 | - |
| dc.identifier.uri | https://iochem-bd.urv.es/browse/handle/100/1325 | - |
| dc.description | 2-propyl to propylene scan | - |
| dc.publisher | Universitat Rovira i Virgili, Tarragona, Spain | - |
| dc.publisher | TotalEnergies OneTech Belgium, Seneffe, Belgium | - |
| dc.relation | Original title: Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-2-66 | - |
| dc.rights | CC BY 4.0 (c) Universitat Rovira i Virgili, 2023 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | ts4_scan_123 | - |
| dc.type | dataset | - |
| dc.date.updated | 2023-12-17T12:25:21Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.5 | en |
| cml.program.other | 31Mar14 (build Oct 30 2014 12:56:31) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -309.77825849 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C3H8Pt45 | 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: | Reactive Force Field Development for Propane Dehydrogenation on Platinum Surfaces - DOI: 10.19061/iochem-bd-2-66 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.urv.es/browse/handle/100/1325
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