Browsing by Author Daelman, Nathan

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Jul-2018/Molecular_Dynamics Pt2O_MDDaelman, Nathanvasp; 5.3.5; 31Mar14 (build May 15 2015 09:43:55) complexAb-Initio Molecular DynamicsDFT--384.08253511; eV
thumbnail.jpeg23-Jul-2018/Molecular_Dynamics Pt3O_MDDaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexAb-Initio Molecular DynamicsDFT--381.59336865; eV
thumbnail.jpeg23-Jul-2018/Molecular_Dynamics Pt4O_MDDaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexAb-Initio Molecular DynamicsDFT--383.45469560; eV
thumbnail.jpeg23-Jul-2018/Pristine_surfaces 2ODaelman, Nathanvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimizationDFT--851.15724855; eV
thumbnail.jpeg23-Jul-2018/Pristine_surfaces 3ODaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--850.85554632; eV
thumbnail.jpeg23-Jul-2018/Pristine_surfaces 4ODaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--850.46366733; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths (Pt-vac)3ODaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--850.71918109; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O II_OS0Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--871.98256134; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O II_OS2Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--872.76976970; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O IIIa_OS0Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--883.03085169; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O IIIa_OS2Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--883.00291669; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O IIIbDaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--883.61411905; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O IVDaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexGeometry optimizationDFT--862.52821854; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O TSa_OS0Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--882.65025168; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O TSa_OS2Daelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--881.59875664; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/2O TSbDaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--882.01144283; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/4O Pt-CODaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--872.18538953; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/4O Pt-CO2+vacDaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--871.04801897; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/4O Pt-CO2-vacDaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--873.50646831; eV
thumbnail.jpeg23-Jul-2018/Reaction_Paths/CO-oxidation/4O Pt-OC-O_surfDaelman, Nathanvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complexSingle pointDFT--871.89213274; eV