1. ioChem-Find
  2. Institute of Chemical Research of Catalonia
  3. Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

Total items:  

Full metadata record
DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Mar 2 2016 16:13:58) complexen
cml.shelltypeClosed shellen
cml.energy.value-379.89413787en
cml.energy.unitseVen
cml.formula.genericN/Aen
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesOC1C2[O-3][Ru]345678[Ru]9%10%11[Ru]%12%13%14%15[Ru]%16[Ru]%12%17%18%19[Ru]%12%20%21[Ru]%22%23%24%25[Ru]%123%26%27%28%29C2O[Ru]%26423[Ru]4%12[Ru]%26%30%31%32%33%34[Ru]%35[Ru]%26%36%37%38[Ru]%26%39%40[Ru]%41%42%43%44[Ru]%26%45%46%47%48[Ru]%26%49%50[Ru]%51%52[Ru]%16%17%13%53%54%55[Ru]%51%26%41%45%13%16[Ru]%52%49%53%17%26%41[Ru]%50%46%45%49%51[Ru]%46%50%52[Ru]%35%36%30%53[Ru]%39%46%37%47%45%30%35[Ru]%40%38%42%22%31%36%37%39[Ru]42%23%32%27%22[Ru]%123%33524[Ru]9635%12[Ru]%50%49%1769[Ru]%52%533%342%30%36%17[Ru]%43%48%516%13%26%35%3723[Ru]%20%18%44%24%54%166%13[Ru]1%21%10%19%14%287%16[Ru]%11%1595%55%4162[Ru]%25%12%298%224%16%39%17%133en
dc.contributor.authorGarcía Muelas, Rodrigo-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2017-05-08T10:26:38Z-
dc.date.accessioned2019-05-04T11:02:54Z-
dc.date.available2017-12-19T08:24:49Z-
dc.date.available2019-05-04T11:02:54Z-
dc.date.created2017-05-08T12:26:37.123+02:00-
dc.date.issued2017-05-08T12:26:37.123+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/4924-
dc.descriptionOCH-CHOH-CHO on Ru-
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.titleRu-34311-
dc.typedataset-
dc.date.updated2017-05-08T10:26:38Z-
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 
INCAR903 BDownload
output.cml93.59 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

Show simple item record


Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/4924

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