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DC FieldValueLanguage
cml.program.namevaspen
cml.program.version5.3.3en
cml.program.other18Dez12 (build Apr 2 2013 14:53:31) complexen
cml.methodPBE+Uen
cml.shelltypeOpen shellen
cml.energy.value-1153.64188009en
cml.energy.unitseVen
cml.formula.genericC3H8Mo36O110en
cml.calculationtypeGeometry optimizationen
cml.hassolventfalseen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs1en
cml.hasmolecularorbitalsfalseen
cml.formula.smilesCCC.[Mo].[HH].[O]en
dc.contributor.authorRellán, Marcos-
dc.contributor.otherInstitute of Chemical Research of Cataloniaen
dc.date.accessioned2018-06-22T12:15:22Z-
dc.date.accessioned2019-05-04T10:00:25Z-
dc.date.available2018-11-09T10:19:15Z-
dc.date.available2019-05-04T10:00:25Z-
dc.date.created2018-06-22T14:15:21.129+02:00-
dc.date.issued2018-06-22T14:15:21.129+02:00-
dc.identifier.urihttps://www.iochem-bd.org//handle/10/2895-
dc.descriptionTS1-
dc.publisherInstitute of Chemical Research of Catalonia-
dc.relationOriginal title: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3 DOI: 10.1021/acssuschemeng.8b02933 Journal: ACS Sustain. Chem. Eng.*
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-1-81-
dc.rightsCC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2018-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.title/Gly_12Enol TS_GlyHa_Glya-
dc.typedataset-
dc.date.updated2018-06-22T12:15:22Z-
Appears in Collections:Collection of: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3

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Manuscript title: A coupled Density Functional Theory-Microkinetic modeling for the hydrodeoxygenation of glycerol to propylene on MoO3

Journal: ACS Sustain. Chem. Eng.

DOI: 10.1021/acssuschemeng.8b02933



Please use this identifier to cite or link to this item: https://www.iochem-bd.org//handle/10/2895

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