Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Jan 31 2013 08:47:18) complexen
cml.shelltypeClosed shellen
cml.energy.value-174.74386775en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeImproved Dimer Methoden
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCCO[Cu]12345[Cu]678[Cu]9[Cu]%10%11[Cu]6%12%13%14%15[Cu]16%16%17[Cu]1%18%19%20[Cu]%21%22%23%24[Cu]%25%26%27%28[Cu]%29[Cu]%30%31[Cu]%251%32%33%34[Cu]%301%25%35%36%37[Cu]%30[Cu]1%38[Cu]1%39%40[Cu]%41[Cu]%42%43%44%45%46[Cu]%47%48%49%50[Cu]%26%21%51%52%53[Cu]%21%26[Cu]%54%55%56[Cu][Cu]%54%57[Cu]%21%55%22%51%54%58[Cu]%10%57%56%12%21%22[Cu]9%11%13%42%10[Cu]%26%47%52%43%54%219%11[Cu]%23%186%14%58%22%12[Cu]%27%24%19%48%32%5396%13%14[Cu]%29%31%28%49%33%25[Cu]1%50%44%3569%18%19[Cu]%30%38%392%361[Cu]%41%4073%459[Cu]8%16%154%10%46%12%11%18%13[Cu]%20%17%345%371%19%14en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:55:42Z-
dc.date.accessioned2019-05-04T11:35:38Z-
dc.date.available2017-12-19T08:33:46Z-
dc.date.available2019-05-04T11:35:38Z-
dc.date.created2017-05-08T12:55:41.448+02:00-
dc.date.issued2017-05-08T12:55:41.448+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/6114-
dc.descriptionReaction on Cu: CH₃CH₂OH*+* ⇄ CH₃CH₂O*+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.titleCu-1-07-
dc.typedataset-
dc.date.updated2017-05-08T10:55:42Z-
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/10/6114

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