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-260.75724643en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesC1[Pd]234567[Pd][Pd]289%10[Pd]2%11%12%13[Pd][Pd]2%14%15%16%17[Pd]2%18%19[Pd]%20%21%22%23%24[Pd]%25%26%27[Pd]%28%29%30%31%32[Pd][Pd]%28%33%34%35[Pd]%28%36%37%38[Pd][Pd]%28%39%40%41%42[Pd]%28%43%44[Pd]%45%46%47%48%49[Pd]3%50%51[Pd]%453%52%53%54[Pd]%45%55%56[Pd]%57%58%59%60%61[Pd]%29%62%63[Pd]%33%36%30%29%64[Pd]%25%34%31%30%33%36%65%66%67[Pd]%35%37%39%25%31[Pd]%40%34%35[Pd]%37%39%40%68%69[Pd]4%70%71[Pd]%11854%72[Pd]2%12%1458%11%73%74%75[Pd]%139%152%12[Pd]%16%579[Pd]%18%17%58%205%13%14[Pd]%26%62%32%59%21%305[Pd]%63%45%29%60%33%15%16%17%18[Pd]%28%55%463%20[Pd]%43%38%41%64%25%36%153%21[Pd]%44%34%42%37%47%15%25[Pd]1%50%70%39%486%26%28[Pd]%51%1024%527816[Pd]9%56%12%61%53%13%11%162[Pd]%225%14%65%73%174789[Pd]%27%23%665%10[Pd]%40%11%12[Pd]%19%245%744[Pd]%71%11%72%68%26%75174[Pd]%35%12%31%69%10%15%6738[Pd]%49%20%54%25%28%216%18249en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:46:34Z-
dc.date.accessioned2019-05-04T11:25:19Z-
dc.date.available2017-12-19T08:31:46Z-
dc.date.available2019-05-04T11:25:19Z-
dc.date.created2017-05-08T12:46:33.395+02:00-
dc.date.issued2017-05-08T12:46:33.395+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/5738-
dc.descriptionReaction on Pd: CH₃*+* ⇄ CH₂*+H*-
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-9-12-
dc.typedataset-
dc.date.updated2017-05-08T10:46:34Z-
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/10/5738

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