Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Apr 2 2013 14:53:31) complexen
cml.shelltypeClosed shellen
cml.energy.value-165.36938547en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeImproved Dimer Methoden
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC(O)[Cu]123456[Cu]78[Cu]9%10[Cu]%11%12%13%14%15[Cu]%16%17%18[Cu][Cu]%16%11%19[Cu]%11%16[Cu]%20%21%22%23%24[Cu]%25%26%27[Cu]%20%28%29%30%31[Cu]%17%20[Cu]%11%18%19%12%28%21%17[Cu]%20%29%11%12%18%19%21[Cu]%30%20%28%29[Cu]%25%30%32%33%34[Cu]%25[Cu]%30%35%36%37%38[Cu]%30[Cu]%39%40%41[Cu]%42%43[Cu]71%44%45[Cu]%42%20%1117%46[Cu]98%44%132%12%11[Cu]%10%14328[Cu]39%10%12[Cu]%22%13%14%20[Cu]%25%26%35%32%22[Cu]%133%36%25%26%32%35[Cu]943%13%36[O-3]4[Cu]%30%39%373%259[Cu]4%43%40%45%13513[Cu]%41%28%38%3397%261[Cu]%27%14%29%31%22%23%34%18%324[Cu]%16%20%10%15%242%17%19[Cu]%12%3686%46%11%21%35314en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:55:52Z-
dc.date.accessioned2019-05-04T11:35:49Z-
dc.date.available2017-12-19T08:33:51Z-
dc.date.available2019-05-04T11:35:49Z-
dc.date.created2017-05-08T12:55:51.324+02:00-
dc.date.issued2017-05-08T12:55:51.324+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/6121-
dc.descriptionReaction on Cu: OCCH₂O*+* ⇄ CH₂CO*+O*-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database DOI: 10.1038/s41467-018-02884-y Journal: Nat. Commun.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-37-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2017-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectethanol-
dc.subjectPlatinum-
dc.subjectcopper-
dc.subjectMethanol-
dc.subjectBronsted Evans Polanyi-
dc.subjectRuthenium-
dc.subjectPalladium-
dc.subjectethylene glycol-
dc.subjectPoly-alcohols-
dc.subjectBig data-
dc.subjectglycerol-
dc.subjectReaction network-
dc.titleCu-5-24-
dc.typedataset-
dc.date.updated2017-05-08T10:55:52Z-
Appears in Collections:Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

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Manuscript title: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

Journal: Nat. Commun.

DOI: 10.1038/s41467-018-02884-y



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/6121

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