AuNP-SPO

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-25

This dataset derived results are published in:

Manuscript title: Concerted Chemoselective Hydrogenation of Acrolein on Secondary Phosphine Oxide Decorated Gold Nanoparticles

Journal: ACS Catal.

DOI: 10.1021/acscatal.7b00355

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegNEB_of_2-prop-2en-1-ol_on_AuNP-SPOAlmora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4479.18656473; eV
thumbnail.jpegADS_of_propanal_on_Au55(Ph2PO)27Almora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4478.52481309; eV
thumbnail.jpegADS_of_2-propanol_on_Au55(Ph2PO4)27Almora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4487.37094760; eV
thumbnail.jpegH2_dissociation_on_Au55Almora, Neyvisvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---168.43885835; eV
thumbnail.jpegNEB_of_2-propanol_on_AuNP-SPOAlmora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4487.49890839; eV
thumbnail.jpegNEB_of_propanal_on_AuNP-SPOAlmora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4479.18656473; eV
thumbnail.jpegAutocatalytic_hydrogenation_of_acetone_on_Au55Almora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---222.43813983; eV
thumbnail.jpegADS_of_acrolein_on_Au55(Ph2PO)27Almora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4471.11335139; eV
thumbnail.jpegADS_of_prop-2-en-1-ol_on_Au55(Ph2PO)27Almora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4478.85432382; eV
thumbnail.jpegADS_of_acetone_on_Au55(Ph2PO)27Almora, Neyvisvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---4478.90346460; eV
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