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Manuscript title: Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation
Journal: ChemCatChem
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Li, Qiang | - |
| dc.date.accessioned | 2018-08-23T10:31:02Z | - |
| dc.date.available | 2018-10-26T13:18:05Z | - |
| dc.date.created | 2018-08-23T12:31:00.94+02:00 | - |
| dc.date.issued | 2018-08-23T12:31:00.94+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/12832 | - |
| dc.description | ni5p2 | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation DOI: 10.1002/cctc.201801430R2 Journal: ChemCatChem | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-94 | - |
| 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.title | /bulk_opt ni5p2 | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-08-23T10:31:02Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -251.56452424 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Ni30P12 | 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: | Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation - DOI: 10.19061/iochem-bd-1-94 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/12832
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