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Manuscript title: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rellán, Marcos | - |
| dc.date.accessioned | 2019-04-17T13:46:23Z | - |
| dc.date.available | 2019-07-23T08:39:04Z | - |
| dc.date.created | 2019-04-17T15:46:22.471+02:00 | - |
| dc.date.issued | 2019-04-17T15:46:22.471+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/19679 | - |
| dc.description | TS for the MeTDA2 dissociation on (100) surface | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 TSdiss_MTDA2_100 | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-04-17T13:46:23Z | - |
| cml.program.name | vasp | en |
| cml.program.version | 5.4.4 | en |
| cml.program.other | 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | en |
| cml.method | DFT | en |
| cml.shelltype | Closed shell | en |
| cml.energy.value | -1672.62284798 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C8H12Ce64N2O128 | 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: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors - DOI: 10.19061/iochem-bd-1-118 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/19679
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