Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Jan 30 2013 18:03:31) complexen
cml.shelltypeClosed shellen
cml.energy.value-330.29348392en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smiles[Pt]1[Pt]2345[Pt]6789[Pt][Pt]6%10%11%12%13[Pt]6%14%15[Pt]%16%17%18%19%20[Pt]%21%22%23[Pt]%24%25%26%27%28[Pt][Pt]%24%29%30%31[Pt]%24%32%33%34[Pt][Pt]%24%35%36%37%38[Pt]%24%39%40[Pt]%41%42%43%44%45[Pt]%46%47%48[Pt]12%49%50%51[Pt]12%52[Pt]37%49%53[Pt]68%1037%49%54%55%56[Pt]49%1168[Pt]%1249[Pt]%10%11%12%57%58[Pt]%25%59%60[Pt]%32%29%26%25%61[Pt]%24%33%35%26%29%32%62%63%64[Pt]%34%30%36%24%33[Pt]%37%30%34[Pt]1%35%36%37%65[Pt]1%66%67[Pt]%14%163%68%69[Pt]%211%173%14[Pt]%22%31%27%24%25%261%16%17[Pt]%23%59%28%10%18%21%22[Pt]%154%13%11%197%10[Pt]96%12%4947%11%13%15[Pt]%5769[Pt]%46%414%12%18[Pt]%396%42%294[Pt]%609%61%58%21%32176[Pt]%43%124%62%11179%19%21[Pt]%472%50%35%444%11[Pt]%40%30%38%36%45%631[Pt]%34%66%33%373%64%1671[Pt]%52%67%53%65%684%549([Pt]%485%518%18%11%55%13%19)[Pt]%20%69%14%10%22%56%17%1516%21.CCOen
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:43:06Z-
dc.date.accessioned2019-05-04T11:21:16Z-
dc.date.available2017-12-19T08:21:15Z-
dc.date.available2019-05-04T11:21:16Z-
dc.date.created2017-05-08T12:43:05.674+02:00-
dc.date.issued2017-05-08T12:43:05.674+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/5592-
dc.descriptionCH₃CH₂OH* on Pt-
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.titlePt-2611-
dc.typedataset-
dc.date.updated2017-05-08T10:43:06Z-
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/10/5592

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