1. Institute of Chemical Research of Catalonia

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Showing results 1 to 20 of 100  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Dec-2021/AIMD SnO(001)-Sn(100)-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexAb-Initio Molecular DynamicsDFT--1034.79772768; eV
thumbnail.jpeg10-Dec-2021/AIMD SnO(001)-Sn(100)-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexAb-Initio Molecular DynamicsDFT--1034.22590624; eV
thumbnail.jpeg10-Dec-2021/AIMD SnO2(110)-Sn(100)-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexAb-Initio Molecular DynamicsDFT--951.71098248; eV
thumbnail.jpeg10-Dec-2021/AIMD SnO2(110)-Sn(100)-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexAb-Initio Molecular DynamicsDFT--956.49465522; eV
thumbnail.jpeg10-Dec-2021/AIMD SnO2(110)-Sn(100)-AIMD-it-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexAb-Initio Molecular DynamicsDFT--954.92965721; eV
thumbnail.jpeg12-Aug-2021/bulk Cu-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3.72627540; eV
thumbnail.jpeg12-Aug-2021/bulk Cu6Sn5-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--166.92882167; eV
thumbnail.jpeg12-Aug-2021/bulk Sn-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--15.19579310; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-1Sn-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--196.24392500; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-1Sn-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--211.66783180; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-1Sn-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--222.32078200; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-1Sn-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--198.88411724; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-1Sn-HCOODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--223.04607986; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--194.91317472; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--210.68484364; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--221.31706240; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--198.50866025; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-HCOODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--221.57052911; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-SnO4-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--226.86441118; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-SnO4-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--241.69499709; eV
Showing results 1 to 20 of 100  next >