Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Mar 2 2016 16:13:58) complexen
cml.shelltypeClosed shellen
cml.energy.value-376.78538730en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesOC1[C-5]234[HH-2][Ru]256789%10[Ru]2%11%12[Ru]%13%14[Ru]%15%16%17%18%19%20[Ru]%21[Ru]%15%22%23%24[Ru]%15%25%26[Ru]%27%28%29%30%31[Ru]%32%33%34[Ru]%35%36[Ru]%37%38%39%40%41%42[Ru]%43[Ru]%37%44%45%46[Ru]5%37%47[Ru]65%48%49%50[Ru]%15%276%51%52[Ru]%35%32%28%38%15%27[Ru]%36%33%39%28%32%35[Ru]%34%29%33%36%38[Ru]%29%34%39[Ru]%21%22%16%53[Ru]%25%29%23%30%33%16%21[Ru]%26%2465%17%22%23%25[Ru]%132%48%1875[Ru]%14%11%19267[Ru]%11%13%14%17%18[Ru]%19%24%26[Ru]%43%44%40%29[Ru]%37%19%458%30%33%40(C3O)[Ru]14%12%24%1129[Ru]%49%1356%10%30%22123[Ru]%34%53%14%207%16%234[Ru]%39%36%17%285[Ru]%26%29%18%41%32%3316[Ru]%47%46%51%50%42%15%402[Ru]%31%38%525%27%35%21%25463en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:29:00Z-
dc.date.accessioned2019-05-04T11:05:09Z-
dc.date.available2017-12-19T08:26:12Z-
dc.date.available2019-05-04T11:05:09Z-
dc.date.created2017-05-08T12:28:59.601+02:00-
dc.date.issued2017-05-08T12:28:59.601+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/5005-
dc.descriptionHOCH-CH-CHOH 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-35201-
dc.typedataset-
dc.date.updated2017-05-08T10:29:00Z-
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/10/5005

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