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Manuscript title: Computational Insights into Aqueous Speciation of Metal-Oxide NanoClusters: An In-Depth Study of the Keggin Phosphomolybdate
Journal: Chem. Sci.
DOI: 10.1039/D4SC03282A
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Buils, Jordi | - |
| dc.date.accessioned | 2024-05-13T15:18:29Z | - |
| dc.date.available | 2024-07-30T08:28:10Z | - |
| dc.date.created | 2024-05-13T17:18:26.830969+02:00 | - |
| dc.date.issued | 2024-05-13T17:18:26.830969+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/69159 | - |
| dc.description | P00Mo02O08-2H | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation | Original title: Computational Insights into Aqueous Speciation of Metal-Oxide NanoClusters: An In-Depth Study of the Keggin Phosphomolybdate DOI: 10.1039/D4SC03282A Journal: Chem. Sci. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-323 | - |
| dc.relation.uri | http://dx.doi.org/10.1039/D4SC03282A | * |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Phosphorus | - |
| dc.subject | Molybdenum | - |
| dc.subject | Polyanions | - |
| dc.subject | Polyoxometalates | - |
| dc.title | /Phosphomolybdates P00Mo02O08-2H | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-05-13T15:18:29Z | - |
| cml.program.name | ADF | en |
| cml.program.version | 2019 | en |
| cml.method | PBE | en |
| cml.basisset | TZP | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -2 | en |
| cml.energy.value | -3.50313465 | en |
| cml.energy.units | Eh | en |
| cml.formula.generic | H2Mo2O8 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | true | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Speciation_and_nucleation_mechanism_of_P-Mo_Keggin_anion - DOI: 10.19061/iochem-bd-1-323 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/69159
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