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  3. Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential

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Manuscript title: Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential

Journal: Nat. Commun.

DOI: 10.1038/s41467-019-12994-w

Full metadata record
DC FieldValueLanguage
dc.contributor.authorCraig, Michael-
dc.coverage.spatialES Barcelona-
dc.date.accessioned2019-07-01T12:55:26Z-
dc.date.available2021-03-02T14:46:53Z-
dc.date.created2019-07-01T14:55:24.354+02:00-
dc.date.issued2019-07-01T14:55:24.354+02:00-
dc.identifier.urihttps://iochem-bd.bsc.es/browse/handle/100/193777-
dc.descriptionFrequency calculation for OH intermediate-
dc.publisherBarcelona Supercomputing Center-
dc.relationOriginal 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.urihttp://dx.doi.org/10.1038/s41467-019-12994-w*
dc.rightsCC BY 4.0 (c) Barcelona Supercomputing Center, 2019-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectDensity functional calculations-
dc.subjectHigh-throughput screening-
dc.subjectWater splitting-
dc.title/dispersion/Co_16/Eoh dispersion_Co-16-OH-freq-
dc.typedataset-
dc.date.updated2019-07-01T12:55:26Z-
cml.program.nameGaussianen
cml.program.version09en
cml.program.otherEM64L-G09RevA.02en
cml.methodUTPSShen
cml.basissetLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GENen
cml.multiplicity1en
cml.spintypeUnrestricteden
cml.shelltypeopenen
cml.charge2en
cml.energy.value-1765.2503147en
cml.energy.unitsEhen
cml.formula.genericC29H26CoN5O3en
cml.calculationtypeSingle point Structureen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
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

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