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Manuscript title: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods
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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Rellán, Marcos | - |
| dc.date.accessioned | 2017-12-22T11:33:32Z | - |
| dc.date.available | 2018-04-30T14:59:25Z | - |
| dc.date.created | 2017-12-22T12:33:31.124+01:00 | - |
| dc.date.issued | 2017-12-22T12:33:31.124+01:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/8537 | - |
| dc.description | MoO3 defective O3csurface with two Mo(V), 2x3 cell | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods DOI: 10.1021/acs.jpclett.8b00536 | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-59 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.title | vac-Ot_2xMo(V)_2x3 | - |
| dc.type | dataset | - |
| dc.date.updated | 2017-12-22T11:33:32Z | - |
| 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.shelltype | Open shell | en |
| cml.energy.value | -713.10642456 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | Mo24O71 | 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: One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods - DOI: 10.19061/iochem-bd-1-59 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/8537
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