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-279.40272701en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCC[Pd]12345678[Pd]9%10%11%12[Pd]%13[Pd]91%14%15%16%17[Pd]19%18[Pd]%19%20%21[Pd]%22%23%24[Pd]%19%25%26[Pd]2%19%27%28%29[Pd]2%30%31[Pd]%32%33%34%35[Pd]%36%37%38%39%40[Pd]%41%42%43[Pd]%44%45%46%47%48[Pd][Pd]%44%49[Pd]%45%44%50%51[Pd]%46%45%52[Pd]%46%53%54%55%56[Pd]%57%58[Pd]%13%10%14%59%60%61[Pd]1%15%10%13[Pd]1%14%15%62%63%64[Pd]%46%65%66[Pd]1%46%67%68%69[Pd][Pd]%22%46%141%70[Pd]%209%23%10%15%14%22[Pd]%21%18%25%19%1639[Pd]%24%2621%27%143%10[Pd]%67%70%6212%14%15%16%18[Pd]%68%19%20[Pd]%41%36%21%23%24[Pd]%19%30%32%371%25[Pd]%21%3821%19%26%27%30%32%36[Pd]%42%45%47%53%232%21[Pd]%65%20%54%69%24%141[Pd]%57%66%55%63%59%15%191%14[Pd]%58%52%44%562%26%15%19[Pd]%502%20%23%24[Pd][Pd]%1124%26%37%38O[Pd]%33%28%2652[Pd]%34%20%39%37%274([Pd]%49%43%51%48%23%40%21%15%30)[Pd]%12%24%38%60%1961%325[Pd]%13%17%64%61%22937%14%16[Pd]%31%352%29%254%108%185%36en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:46:58Z-
dc.date.accessioned2019-05-04T11:25:47Z-
dc.date.available2017-12-19T08:31:47Z-
dc.date.available2019-05-04T11:25:47Z-
dc.date.created2017-05-08T12:46:57.31+02:00-
dc.date.issued2017-05-08T12:46:57.31+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/5755-
dc.descriptionReaction on Pd: CH₃CHO*+* ⇄ CH₃CH*+O*-
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.titlePd-3-47-
dc.typedataset-
dc.date.updated2017-05-08T10:46:58Z-
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/10/5755

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