Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Jan 30 2013 18:03:31) complexen
cml.shelltypeClosed shellen
cml.energy.value-359.45652571en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeImproved Dimer Methoden
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesOC12C[Ru]13456789%10[Ru]1%11%12[Ru]3%13%14%15[Ru]3[Ru]%134%16%17[Ru]54%13[Ru]5%18%19%20%21[Ru]%22%23%24%25%26[Ru]%27%28%29[Ru]%30%31%32%33[Ru]%34[Ru]%30%35%36%37[Ru]%30%38%39[Ru]%40%41%42%43%44[Ru]%45%46%47[Ru]%48%49[Ru]3%14%16%50%51[Ru]%48%45%403%14%16[Ru]%30%41%40%45%48[Ru]1%30%41%52%53[Ru]1%54%55%56%57[Ru]%58%59[Ru]1%60%61[Ru]%5851%62%63[Ru]%34%59%35%31%545[Ru]%38%36%40%55%30%31%34%35[Ru]%39%27%37%32%42%30%36[Ru]%46%28%43%22%27[Ru]%49%47%50%233%22[Ru]4%17%51%24%1863%23[Ru]%11%15%45%41%1474[Ru]%44%27%48%25%16%22%30%3136[Ru]%29%33%261%195%36%34[Ru]%62%56%52%204%35%23861[Ru]%60%13%63%219(O)[Ru]2%61%12%57%53%101en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:34:31Z-
dc.date.accessioned2019-05-04T11:11:20Z-
dc.date.available2017-12-19T08:29:42Z-
dc.date.available2019-05-04T11:11:20Z-
dc.date.created2017-05-08T12:34:30.093+02:00-
dc.date.issued2017-05-08T12:34:30.093+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/5230-
dc.descriptionReaction on Ru: HOCHCOH*+* ⇄ CHCOH*+OH*-
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-4-06-
dc.typedataset-
dc.date.updated2017-05-08T10:34:31Z-
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/10/5230

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