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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-1-t-1061-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1397.24507958; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-1-electron-angle-140-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--23.65916443; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-3-electron-angle-130-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--26.19888624; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-0-electron-angle-140-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--21.77483841; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-3-electron-angle-160-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--26.73423636; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-2-electron-angle-150-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--25.33739306; eV
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-Nd-angle-120-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--22.43904678; eV
thumbnail.jpeg28-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Nd-H2O-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyAb-Initio Molecular DynamicsDFT--1411.65837214; 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.jpeg28-Sep-2021/CO2-activation CO2-activation-Mg-angle-150-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--22.02134518; eV
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