Browsing by Subject Alkali cation

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Showing results 21 to 40 of 1560 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-H-CO2-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1423.05175883; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-H-CO2-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1425.27993176; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-H-H2O-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1416.95721609; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-H-H2O-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1417.14745796; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Li-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1404.77367421; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Li-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1404.14749523; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Li-CO2-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.32134205; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Li-CO2-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.93064376; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Li-H2O-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1417.66572430; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Li-H2O-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1417.30498885; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Mg-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1397.09185546; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Mg-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1397.11492116; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Mg-CO2-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1417.80433674; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Mg-CO2-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1420.19071210; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Mg-H2O-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1410.27000965; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Mg-H2O-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1409.98635531; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Nd-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyAb-Initio Molecular DynamicsDFT--1397.08540383; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Nd-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyAb-Initio Molecular DynamicsDFT--1399.47213126; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Nd-AIMD-it-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyAb-Initio Molecular DynamicsDFT--1399.49062558; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Nd-AIMD-it-4Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyAb-Initio Molecular DynamicsDFT--1398.00243948; eV