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-177.33760146en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeImproved Dimer Methoden
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC(O)[Cu]1234567[Cu]89[Cu]%10[Cu]%11%12%13%14%15[Cu]%16%17[Cu]%18[Cu]%19%20%21%22[Cu]%23%24%25%26[Cu]%27%28%29%30[Cu]%31%32%33%34[Cu]1%35%36%37[Cu]%108%1121[Cu]%27%35%31%1228%10[Cu]%16%19%28%13%11[Cu]%18%17%20%14%12%13[Cu]%14%16%17%18[Cu]%21%23%19%20%27[Cu]%21%23[Cu]%28%31%35[Cu][Cu]%28%38[Cu]%21%31%24%19%28%39[Cu]%38%35%19%21%24%31[Cu]%35%38%40[Cu][Cu]%35%41%42[Cu]3%35%43[Cu]%1443%44%45[Cu]%38%41%35%194%14%46[Cu]%40%32%21%19%35[Cu]%42%43%3654(O)[Cu]%37%33%1936%14245%21[Cu]%25%29%34%35%28%242[Cu]%23%16%20%44%39%31%464[Cu]%22%26%30%17%11%27%12825[Cu]9%18%151%45%137%10%21.[HH]en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:53:20Z-
dc.date.accessioned2019-05-04T11:33:01Z-
dc.date.available2017-12-19T08:31:13Z-
dc.date.available2019-05-04T11:33:01Z-
dc.date.created2017-05-08T12:53:19.42+02:00-
dc.date.issued2017-05-08T12:53:19.42+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/6019-
dc.descriptionReaction on Cu: HOCH₂CHOH*+* ⇄ CH₂CHOH*+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.titleCu-2-07-
dc.typedataset-
dc.date.updated2017-05-08T10:53:20Z-
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/10/6019

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