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-353.32810984en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeImproved Dimer Methoden
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesOC12C3[Ru]1456789[Ru]1%10%11[Ru]%12%13[Ru]%14%15%16%17%18%19[Ru]%20[Ru]%14%21%22%23[Ru]%14%24%25[Ru]%26%27%28%29%30[Ru]%31%32%33[Ru]%34%35[Ru]%36%37%38%39%40%41[Ru]%42[Ru]%36%43%44%45[Ru]%36%46%47[Ru]%48%49%50%51%52[Ru]%14%26%53%54%55[Ru]%34%31%27%37%14%26[Ru]%35%32%38%27%31%34[Ru]%33%28%32%35%37[Ru]%28%33%38[Ru]%20%21%15%56[Ru]%24%28%22%29%32%15%20[Ru]%25%23%53%48%16%21%22%24[Ru]%121%49%17%16%23[Ru]2%10%36%5041[Ru]3%46%43524%10%12[Ru]635[Ru]%42%44%392[Ru]3%40%27426%17%25[Ru]%33%35%3134[Ru]572%27%28[Ru]%13%11%18%1682[Ru]%38%563%27%19%15%215[Ru]%30%37%544%14%34%20%2263[Ru]%47%45%55%51%41%26%10%17[Ru]%52%281%2329%12%245%253en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:34:52Z-
dc.date.accessioned2019-05-04T11:11:45Z-
dc.date.available2017-12-19T08:30:11Z-
dc.date.available2019-05-04T11:11:45Z-
dc.date.created2017-05-08T12:34:51.407+02:00-
dc.date.issued2017-05-08T12:34:51.407+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/5245-
dc.descriptionReaction on Ru: CH₂COH*+* ⇄ CHCOH*+H*-
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.titleRu-4-22-
dc.typedataset-
dc.date.updated2017-05-08T10:34:52Z-
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/10/5245

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