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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-K-0-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1402.88006001; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-K-CO2-0-1000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.00998342; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-K-CO2-1001-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.96670862; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-Li-0-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1401.93763811; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-Li-CO2-0-1000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.83459595; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-Li-CO2-1001-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1425.38168874; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-Na-0-1710-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1401.61651308; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-Na-1711-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1401.81106613; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-Na-CO2-0-1000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1423.50164743; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-Na-CO2-1001-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1422.46455052; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Al-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1392.84523639; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Al-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1394.08102402; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Al-CO2-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1417.16030962; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Al-CO2-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1417.25792430; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Al-H2O-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1408.19797801; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Al-H2O-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1408.09817612; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Ba-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1400.40924460; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Ba-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1399.96455815; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Ba-CO2-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1422.93628029; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Ba-CO2-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1423.14916442; eV