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Manuscript title: Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Mates Torres, Eric | - |
| dc.coverage.spatial | ES Barcelona | - |
| dc.date.accessioned | 2019-04-24T13:57:33Z | - |
| dc.date.available | 2019-08-20T13:40:48Z | - |
| dc.date.created | 2019-04-24T15:57:30.62+02:00 | - |
| dc.date.issued | 2019-04-24T15:57:30.62+02:00 | - |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/193459 | - |
| dc.description | Bare graphene model with 2 pyridinic N (positions 41 and 710), with charge 0 and multiplicity | - |
| dc.publisher | School of Chemistry, CRANN and AMBER Research Centres, Trinity College Dublin | - |
| dc.relation | Original title: Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction DOI: 10.1002/smll.201902081 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-18 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | oxygen reduction reaction | - |
| dc.subject | N-doped carbon | - |
| dc.subject | density functional theory | - |
| dc.subject | electrocatalysis | - |
| dc.title | P41_P710_charge0_mult3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2019-04-24T13:57:33Z | - |
| cml.program.name | Gaussian | en |
| cml.program.version | 09 | en |
| cml.program.other | ES64L-G09RevE.01 | en |
| cml.method | UwB97XD | en |
| cml.basisset | 6-31g(d,p) | en |
| cml.basisset | 6-31+g(d,p) | en |
| cml.multiplicity | 3 | en |
| cml.spintype | Unrestricted | en |
| cml.shelltype | open | en |
| cml.charge | 0 | en |
| cml.energy.value | -1871.66614166 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | C46H16N2 | en |
| cml.calculationtype | Geometry optimization Minimum | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 2 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Dataset – Untangling Cooperative Effects of Pyridinic and Graphitic Nitrogen Sites at Metal-Free N-Doped Carbon Electrocatalysts for the Oxygen Reduction Reaction - DOI: 10.19061/iochem-bd-6-18 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/193459
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