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-353.00094586en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesO[C-5]123[C-5]456O[Ru]4789%10%11%12%13%14[Ru]4%15%16[Ru]7%17%18%19[Ru]7[Ru]%178%20%21[Ru]98%17[Ru]9%22%23%24%25[Ru]%26%27%28%29%30[Ru]%31%32%33[Ru]%34%35%36%37[Ru]%38[Ru]%34%39%40%41[Ru]%34%42%43[Ru]%44%45%46%47%48[Ru]%49%50%51[Ru]%52%53[Ru]7%18%20%54%55%56[Ru]%52%49%447%18%20[Ru]%34%45%44%49%52[Ru]4%34%45%57%58[Ru]4%59%60%61%62%63[Ru]%64%65[Ru]14%66%67[Ru]%649%5914%68[Ru]%38%65%39%35%609[Ru]%42%40%44%34%61%35%38%39[Ru]%43%31%41%36%46%34%40[Ru]%50%32%47%26%31[Ru]%53%51%27%547%26[Ru]8%21%28%22%55%107%27[Ru]%15%19%49%45%56%18%118[Ru]%48%31%52%29%20%26%34%357%10[Ru]%33%37%30%2391%40%38[Ru]%57%24%624%398%27%12%10([Ru]25%16%66%58%63%13)[Ru]36%17%67%25%68%14en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:58:15Z-
dc.date.accessioned2019-05-04T11:38:27Z-
dc.date.available2017-12-19T08:34:18Z-
dc.date.available2019-05-04T11:38:27Z-
dc.date.created2017-05-08T12:58:14.008+02:00-
dc.date.issued2017-05-08T12:58:14.008+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/6219-
dc.descriptionCH₃CH₂* 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-2501-
dc.typedataset-
dc.date.updated2017-05-08T10:58:15Z-
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/10/6219

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