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-329.09763620en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesOCC1O[Pt]234567[Pt]89%10[Pt]%11%12%13%14%15[Pt][Pt]%11%16%17%18[Pt]%11%19%20%21[Pt][Pt]%11%22%23%24%25[Pt]%11%26%27[Pt]%28%29%30%31%32[Pt]%33%34%35[Pt]%36%37%38%39%40[Pt][Pt]%36%41%42%43[Pt]%36%44%45%46[Pt][Pt]%36%47%48%49%50[Pt]2%36%51[Pt]32%52%53%54[Pt]3%55%56[Pt]%57%58%59%60%61[Pt]%22%62%63[Pt]%19%16%23%22[Pt]8%17%12%16%19%23%64%65[Pt]%20%18%138%12[Pt]%14%13%17[Pt]%14%18%20%66%67[Pt]%47%68%69[Pt]%41%44%48%47%70[Pt]%33%42%37%41%44%48%71%72%73[Pt]%43%45%38%33%37[Pt]%39%57%38[Pt]%34%40%58%28%41%39%42[Pt]%11%62%24%59%29%28%34[Pt]%26%21%258%16%11%24%29[Pt]%27%308%16%21[Pt]%14%25%26[Pt]%35%318%44%14[Pt]%68%25%18%47%488%27%30%31[Pt]1%36%69%49%204%18%25[Pt]9%13%15%665%191[Pt]%17%26%12%67%16%1184[Pt]%32%21%14%28%39%24%71%2758[Pt]%633%22%60%34%29%239%11[Pt]%10%5526%64[Pt]%5271%65%1849%3052[Pt]%51%46%50%70%33%53%25%72%31[Pt]%38%56%37%61%54%42%73%1182en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:43:50Z-
dc.date.accessioned2019-05-04T11:22:07Z-
dc.date.available2017-12-19T08:33:18Z-
dc.date.available2019-05-04T11:22:07Z-
dc.date.created2017-05-08T12:43:49.537+02:00-
dc.date.issued2017-05-08T12:43:49.537+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/5623-
dc.descriptionHOCH₂CHO* 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-2423-
dc.typedataset-
dc.date.updated2017-05-08T10:43:50Z-
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/10/5623

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