Browsing by Subject Heterogeneous catalysis

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Showing results 21 to 40 of 2002 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(111)-3x3-2CuCO3-4-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--214.25009762; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(111)-3x3-2CuCO3-5-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--229.27580323; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(111)-3x3-CuCO-1-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--157.37040042; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(111)-3x3-CuCO-2-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--171.63203337; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(111)-3x3-CuCO-3-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--186.10991059; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(111)-3x3-CuOH-1-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--151.84291540; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(111)-3x3-CuOH-2-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--165.85437338; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(111)-3x3-CuOH-3-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--181.49323380; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(711)-1x4-2CuCO3-2-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--280.97326567; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(711)-1x4-2CuCO3-3-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--296.01277434; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(711)-1x4-2CuCO3-4-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--310.01830396; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(711)-1x4-2CuCO3-5-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--325.79846884; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(711)-1x4-CuCO-1-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--253.09303708; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(711)-1x4-CuCO-2-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--267.77985570; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(711)-1x4-CuCO-3-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--283.22459844; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(711)-1x4-CuOH-1-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--248.18545141; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(711)-1x4-CuOH-2-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--262.91114502; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(711)-1x4-CuOH-3-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--278.39632495; eV
thumbnail.jpeg23-Jan-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CleanDattila, Federicovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--320.44132838; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-1-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.89141507; eV