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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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.jpeg16-Apr-2022Au-111-3x3-CO2-K+-el-00-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--183.06298659; eV
thumbnail.jpeg16-Apr-2022Au-111-3x3-CO2-K+-el-02-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--183.07968033; eV
thumbnail.jpeg16-Apr-2022Au-111-3x3-CO2-K+-el-06-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--183.73020552; eV
thumbnail.jpeg16-Apr-2022Au-111-3x3-CO2-K+-el-04-1eDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--183.29205490; eV
Login required13-Apr-2023/CO2-activation-5H2O PdMLPt(111)-(3x3)-near-K-OH-5H2O-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--355.91854600; eV
Login required13-Apr-2023/CO2-activation-5H2O PdMLPt(111)-(3x3)-far-K-OH-5H2O-CO2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--355.08237156; eV
Login required13-Apr-2023/hydride-formation-HC PdMLPt(111)-(3x3)-K-OH-H-100-ML-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--201.60089105; eV
Login required13-Apr-2023/hydride-formation-HC PdMLPt(111)-(3x3)-K-H-100-ML-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--201.08575760; eV
Login required13-Apr-2023/hydride-formation-HC PdMLPt(111)-(3x3)-H-100-ML-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--126.83859969; eV
Results 1321-1330 of 1384 (Search time: 0.003 seconds).