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Referenced by:
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 | 2018-07-23T16:17:15Z | - |
dc.date.available | 2018-10-30T17:02:46Z | - |
dc.date.created | 2018-07-23T18:17:14.089+02:00 | - |
dc.date.issued | 2018-07-23T18:17:14.089+02:00 | - |
dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/10740 | - |
dc.description | 1-butyne(g) | - |
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 | /Molecules 1-butyne | - |
dc.type | dataset | - |
dc.date.updated | 2018-07-23T16:17:15Z | - |
cml.program.name | vasp | en |
cml.program.version | 5.3.5 | en |
cml.program.other | 31Mar14 (build May 07 2014 16:01:45) complex | en |
cml.method | DFT | en |
cml.shelltype | Closed shell | en |
cml.energy.value | -56.42409359 | en |
cml.energy.units | eV | en |
cml.formula.generic | C4H6 | 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: | 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/100/10740