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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg15-Aug-2020/AIMD 4R-ox-U-initialDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1030.45955670; eV
thumbnail.jpeg15-Aug-2020/AIMD 4R-red-300-R-finalDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1795.73036397; eV
thumbnail.jpeg15-Aug-2020/AIMD 4R-red-500-finalDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--
thumbnail.jpeg15-Aug-2020/AIMD 4R-red-500-R-finalDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1788.59312355; 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
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Ba-H2O-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1414.54830229; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Ba-H2O-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1416.31352241; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Cs-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1401.27916686; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Cs-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1401.54745342; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Cs-CO2-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.70259726; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Cs-CO2-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.77131970; eV