Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Jan 17 2013 15:17:09) complexen
cml.shelltypeClosed shellen
cml.energy.value-326.29260488en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeFrequenciesen
cml.hassolventfalseen
cml.hasvibrationalfrequenciestrueen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesC12[Ru]345678[Ru]9%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]3%36%46[Ru]43%47%48%49[Ru]%14%264%50%51[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%52[Ru]%24%28%22%29%32%15%20[Ru]%25%2343%16%21%22%24[Ru]%129%47%1753[Ru]%13%10%18459[Ru]%10%12%13%16%17[Ru]%18%23%25[Ru]%42%43%39%28[Ru]1%36%18%446%29%32%39[Ru]2%11%23%1074[Ru]%48%12835%29%21124[Ru]%33%52%13%199%15%223[Ru]%38%35%16%275[Ru]%25%28%17%40%31%3216[Ru]%46%45%50%49%41%14%392[Ru]%30%37%515%26%34%20%24364en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T11:00:04Z-
dc.date.accessioned2019-05-04T11:40:25Z-
dc.date.available2017-12-19T08:32:18Z-
dc.date.available2019-05-04T11:40:25Z-
dc.date.created2017-05-08T13:00:02.868+02:00-
dc.date.issued2017-05-08T13:00:02.868+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/6291-
dc.descriptionC* on Ru-
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-1001-
dc.typedataset-
dc.date.updated2017-05-08T11:00:04Z-
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/10/6291

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