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-273.77282857en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesOCC12[Pd]345678[Pd]9%10%11[Pd]%12%13%14%15[Pd]%16%17%18%19[Pd][Pd]9%16%12%20%21[Pd]9%12%16[Pd]%22%23%24%25%26[Pd]%27%28%29[Pd]%30%31%32%33%34[Pd][Pd]%30%35%36%37[Pd]%30%38%39%40[Pd][Pd]%30%41%42%43%44[Pd]%30%45%46[Pd]%47%48%49%50%51[Pd]%52%53%54[Pd]%55%56%57%58%59[Pd][Pd]%17%13%55%60[Pd]%18%56%13%17%55[Pd]%57%18%56[Pd]%57%61%62%63%64[Pd]%41%65%66[Pd]%35%38%42%41%67[Pd]%27%36%31%35%38%42%68%69%70[Pd]%37%39%32%27%31[Pd]%333%32[Pd]1%28%34%224%353%33[Pd]29%10%20%23514[Pd]%12%19%21%13259%10[Pd]%16%24%12%13%19[Pd]%57%16%20[Pd]%29%25%12%38%21[Pd]%65%16%41%61%42%12%22%23%24[Pd]%30%66%43%62%47%16%25[Pd]%52%18%58%63%48%28%29[Pd]%53%60%14%59%172%18%30%34[Pd]%54%492%14%17[Pd]6%35%36[Pd]%45%5026%37[Pd]%46%40%44%67%27%16%68%122[Pd]%32%35%31673%69%12%16[Pd]%11%36%15%14815%183[Pd]%26%13%2149%33%70%22%121[Pd]%56%20%55%64%19%28%10%30%23[Pd]%51%17%37%29%25%3423%24%161en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:51:40Z-
dc.date.accessioned2019-05-04T11:31:14Z-
dc.date.available2017-12-19T08:33:25Z-
dc.date.available2019-05-04T11:31:14Z-
dc.date.created2017-05-08T12:51:39.018+02:00-
dc.date.issued2017-05-08T12:51:39.018+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/5953-
dc.descriptionCCHOH* on Pd-
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-2215-
dc.typedataset-
dc.date.updated2017-05-08T10:51:40Z-
Appears in Collections:Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

Actions:

View dataDownload geometry
Files in This Item:
File Description Size 
INCAR1.5 kBDownload
output.cml86.58 kBDownload
Referenced by:

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/10/5953

Item files in Find  Creative Commons License
HTML5 resume (see conditions inside)Creative Commons License