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Manuscript title: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3
Journal: ACS Sustain. Chem. Eng.
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rellán, Marcos | - |
| dc.date.accessioned | 2018-06-22T12:15:43Z | - |
| dc.date.available | 2018-11-09T10:19:17Z | - |
| dc.date.created | 2018-06-22T14:15:41.424+02:00 | - |
| dc.date.issued | 2018-06-22T14:15:41.424+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/9779 | - |
| dc.description | TS | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3 DOI: 10.1021/acssuschemeng.8b02933 Journal: ACS Sustain. Chem. Eng. | * |
| 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 | /13Enol_HP TS_13enol_HP | - |
| dc.type | dataset | - |
| dc.date.updated | 2018-06-22T12:15:43Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.3.3 | en |
| cml.program.other | 18Dez12 (build Mar 2 2016 16:13:58) complex | en |
| cml.method | PBE+U | en |
| cml.shelltype | Open shell | en |
| cml.energy.value | -1138.96901726 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C3H6Mo36O109 | 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: | Collection of: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3 - DOI: 10.19061/iochem-bd-1-81 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/9779
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