Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Apr 2 2013 14:53:31) complexen
cml.shelltypeClosed shellen
cml.energy.value-166.07093663en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeImproved Dimer Methoden
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesC[O-3]1[Cu]234567[Cu]8[Cu]29%10[Cu]2%11[Cu]%12%13%14%15[Cu]%16%17[Cu]%18%19[Cu]%20%21%22%23%24[Cu]%25%26%27%28[Cu]%29%30%31%32[Cu]%33%34%35%36%37[Cu]%38[Cu]8%333%39%40[Cu]%38%3438%33[Cu]%35%34%38[Cu]%29%35%41%42%43[Cu]%29%44[Cu]%45%46%47[Cu][Cu]%45%48%49[Cu]%45%50[Cu]%34%35%51%52%53[Cu]3%34%35%54[Cu]2%123%55%56%57[Cu]%18%16%13%202%12%58[Cu]%19%46%48%21%13%16[Cu]%29%45%47%49%41%51%18[Cu]%44%30%25%42%22%13%19%20[Cu]%50%34%52%163%182%13[Cu]%38%31%35%36%438%53%1923[Cu]%32%26%39%3748%16[Cu]%2754%18%19C(O)[Cu]%17%144%23%125[Cu]1%119%15%186%554[Cu]%10%54%40%337%5682[Cu]%28%19%245%57%58%164%20%133en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:57:44Z-
dc.date.accessioned2019-05-04T11:37:52Z-
dc.date.available2017-12-19T08:34:15Z-
dc.date.available2019-05-04T11:37:52Z-
dc.date.created2017-05-08T12:57:43.049+02:00-
dc.date.issued2017-05-08T12:57:43.049+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/6197-
dc.descriptionReaction on Cu: OCCH₂O*+* ⇄ CH₂O*+CO*-
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-5-22-
dc.typedataset-
dc.date.updated2017-05-08T10:57:44Z-
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/10/6197

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