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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-1-t-1421-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1387.29943081; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Ba-Ref-1-t-1641-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1387.22712670; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-2-t-1461-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1398.86249692; eV
thumbnail.jpeg28-Sep-2021/cation-accumulation Au(111)-3sqrt3x3sqrt3-Li-Ref-2-t-1221-fsDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--1397.57556637; eV
thumbnail.jpeg29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Nd-CO2-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyAb-Initio Molecular DynamicsDFT--1422.08746070; eV
Login required24-Apr-2025/redCO2 Cu(111)-(3x3)-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
Login required24-Apr-2025/redCO2 Co(0001)-(3x3)-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
Login required24-Apr-2025/redCO2 Au(111)-(3x3)-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
Login required24-Apr-2025/redCO2 Fe(110)-(3x3)-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
Login required24-Apr-2025/redCO2 Co(0001)-(3x3)-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
Results 1061-1070 of 1109 (Search time: 0.001 seconds).