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-161.63489071en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeSingle pointen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesOC[Cu]123456C7[Cu]189%10%11[Cu]1%12%13%14[Cu]%15%16%17%18[Cu]%19%20%21%22[Cu]%23%24%25%26[Cu]%27[Cu]%28%29[Cu]%23%15%30%31%32[Cu]%28%15%23%33%34%35[Cu]%28[Cu]%15%36[Cu]%15%37%38[Cu]%39[Cu]%40%41%42%43[Cu]%44%45%46%47[Cu]%24%19%48%49%50[Cu]%19%24[Cu]%51%52%53[Cu][Cu]%51%54[Cu]%19%52%20%48%51%55[Cu]%54%53%19%20%48%52[Cu]%53%54[Cu]2[Cu]%53%40%1932%56[Cu]%541%2043[Cu]%21%16%12%51%4814[Cu]%24%44%41%49%55%522%12[Cu]%25%22%17%45%30%5012%16%19[Cu]%27%29%26%46%31%23[Cu]%15%47%42%3321%17%20[Cu]%28%36%378%342[Cu]7%39%38951[Cu]%13%433%106%564%12%17%16[Cu]%18%14%32%11%352%20%19en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:55:28Z-
dc.date.accessioned2019-05-04T11:35:21Z-
dc.date.available2017-12-19T08:33:18Z-
dc.date.available2019-05-04T11:35:21Z-
dc.date.created2017-05-08T12:55:27.346+02:00-
dc.date.issued2017-05-08T12:55:27.346+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/6104-
dc.descriptionReaction on Cu: CHCHOH*+* ⇄ CHOH*+CH*-
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-4-31-
dc.typedataset-
dc.date.updated2017-05-08T10:55:28Z-
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/10/6104

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