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-170.22584497en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC(O)[Cu]12345[Cu]6789[Cu]%10(O)[Cu]%11%12[Cu]6%13%14%15[Cu]16%16%17[Cu]1%18%19%20[Cu]%21%22%23%24[Cu]%25%26%27%28[Cu]%29%30[Cu]%31%32%33[Cu][Cu]%31%34[Cu]%29%32%25%21%31%35[Cu]%11%34%33%13%21%25[Cu]%10%127%11%13[Cu]7%10%12%29%32[Cu]%33[Cu]%34%36%37[Cu]%38%39[Cu]%40[Cu]%38%41%42%43%44%45[Cu]%38%46[Cu]%47[Cu]%26%22%48%49[Cu]%381%41%22%26[Cu]%47%46%48%421%38[Cu]%277%41%42[Cu]%30%28%11%10%31%217%27[Cu]%23%18%146%35%25%10[Cu]%49%24%19%41%22176%11[Cu]%20%16%262%4317[Cu]%40%39%343%442[Cu]%33%3684%123[Cu]%37%42%29%452%3816[Cu]9%15%175%13%323%107%27%11en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:41:53Z-
dc.date.accessioned2019-05-04T11:19:51Z-
dc.date.available2017-12-19T08:32:43Z-
dc.date.available2019-05-04T11:19:51Z-
dc.date.created2017-05-08T12:41:52.579+02:00-
dc.date.issued2017-05-08T12:41:52.579+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/5540-
dc.descriptionCH₃CH₂O* on Cu-
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-2511-
dc.typedataset-
dc.date.updated2017-05-08T10:41:53Z-
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/10/5540

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