Referenced by:
Manuscript title: Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential
Journal: Nat. Commun.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Craig, Michael | - |
dc.coverage.spatial | ES Barcelona | - |
dc.date.accessioned | 2019-07-01T12:56:57Z | - |
dc.date.available | 2021-03-02T14:46:46Z | - |
dc.date.created | 2019-07-01T14:56:55.85+02:00 | - |
dc.date.issued | 2019-07-01T14:56:55.85+02:00 | - |
dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/193807 | - |
dc.description | Calculation for extra-oxidation intermediate | - |
dc.publisher | Barcelona Supercomputing Center | - |
dc.relation | Original title: Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential DOI: 10.1038/s41467-019-12994-w Journal: Nat. Commun. | * |
dc.relation.uri | http://dx.doi.org/10.1038/s41467-019-12994-w | * |
dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2019 | - |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | Density functional calculations | - |
dc.subject | High-throughput screening | - |
dc.subject | Water splitting | - |
dc.title | /dispersion/Ru_7/Eo5 dispersion_Ru-7-O5 | - |
dc.type | dataset | - |
dc.date.updated | 2019-07-01T12:56:57Z | - |
cml.program.name | Gaussian | en |
cml.program.version | 09 | en |
cml.program.other | EM64L-G09RevA.02 | en |
cml.method | UTPSSh | en |
cml.basisset | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | en |
cml.multiplicity | 4 | en |
cml.spintype | Unrestricted | en |
cml.shelltype | open | en |
cml.charge | 1 | en |
cml.energy.value | -1784.2187737 | en |
cml.energy.units | Eh | en |
cml.formula.generic | C27H19N5O5Ru | en |
cml.calculationtype | Single point Structure | en |
cml.hassolvent | true | en |
cml.hasvibrationalfrequencies | false | en |
cml.numberofjobs | 1 | en |
cml.hasmolecularorbitals | false | en |
Appears in Collections: | Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential - DOI: 10.19061/iochem-bd-6-15 |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/193807