Browsing by Subject Ab initio calculations

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg9-Feb-2018AFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRM062X--1126.70258992; Eh
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-0-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1400.62315152; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-CO2-0-1000fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.25364991; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-Cs-0-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1402.49819078; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-Cs-CO2-0-1000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1424.52071052; eV
thumbnail.jpeg16-Feb-2021/AIMD AIMD-au-H2O-Cs-CO2-1001-2000-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1423.96745556; eV
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
Login required29-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
Login required28-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
Login required29-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
Login required29-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