1. Institute of Chemical Research of Catalonia

Browsing by Subject Pd

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Showing results 1 to 20 of 65  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg3-Apr-2023/Bulk PdDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--20.87370980; eV
thumbnail.jpeg3-Apr-2023/Bulk PtDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--24.38994047; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-3H2O Pd(111)-(3x3)-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--252.04506128; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-3H2O Pd(111)-(3x3)-K-3H2O-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--298.24934400; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-3H2O PdMLPt(111)-(3x3)-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--283.76753429; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-3H2O PdMLPt(111)-(3x3)-K-3H2O-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--330.18251400; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-3H2O Pt(111)-(3x3)-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--291.06773003; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-3H2O Pt(111)-(3x3)-K-3H2O-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--337.98660827; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-5H2O PdMLPt(111)-(3x3)-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--260.80420629; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-5H2O PdMLPt(111)-(3x3)-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--283.76753429; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-5H2O PdMLPt(111)-(3x3)-far-K-5H2O-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--334.87971760; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-5H2O PdMLPt(111)-(3x3)-far-K-5H2O-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--358.60278681; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-5H2O PdMLPt(111)-(3x3)-far-K-OH-5H2O-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--331.97028631; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-5H2O PdMLPt(111)-(3x3)-far-K-OH-5H2O-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--355.08237156; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-5H2O PdMLPt(111)-(3x3)-near-K-5H2O-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--337.88805102; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-5H2O PdMLPt(111)-(3x3)-near-K-OH-5H2O-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--332.17861890; eV
thumbnail.jpeg13-Apr-2023/CO2-activation-5H2O PdMLPt(111)-(3x3)-near-K-OH-5H2O-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--355.91854600; eV
thumbnail.jpeg19-Jun-2023/HCOO-stabilization PdMLPt(111)-(3x3)-Clean-H-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--287.87278296; eV
thumbnail.jpeg19-Jun-2023/HCOO-stabilization PdMLPt(111)-(3x3)-Clean-HCOODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--287.65763138; eV
thumbnail.jpeg19-Jun-2023/HCOO-stabilization PdMLPt(111)-(3x3)-far-K-5H2O-H-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--359.61922453; eV
Showing results 1 to 20 of 65  next >