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Manuscript title: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study
Journal: J. Phys. Chem. C
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Navarro-Ruiz, Javier | - |
| dc.contributor.author | Cornu, Damien | - |
| dc.date.accessioned | 2018-07-23T16:10:42Z | - |
| dc.date.available | 2018-10-30T17:03:03Z | - |
| dc.date.created | 2018-07-23T18:10:40.666+02:00 | - |
| dc.date.issued | 2018-07-23T18:10:40.666+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/10499 | - |
| dc.description | Ni1001H-TS2T | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study DOI: 10.1021/acs.jpcc.8b06880 Journal: J. Phys. Chem. C | * |
| 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.subject | Alkynes | - |
| dc.subject | Platinum | - |
| dc.subject | Alkenes | - |
| dc.subject | Nickel | - |
| dc.subject | Hydrogenation | - |
| dc.subject | Palladium | - |
| dc.title | /1butene/Ni/100/1H C4H9T+HtoC4H10T | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-07-23T16:10:42Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -277.18232864 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C4H10Ni40 | en |
| cml.calculationtype | Frequencies | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Data Set for: Prevalence of trans-Alkenes in Hydrogenation Processes on Metal Surfaces: A Density Functional Theory Study - DOI: 10.19061/iochem-bd-1-87 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/10499
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