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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Sep-2021/bulk Al-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--14.99353777; eV
thumbnail.jpeg21-Sep-2021/bulk Li-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3.80672077; eV
thumbnail.jpeg2-Nov-2021/CO2-protonation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--406.87215781; eV
thumbnail.jpeg2-Nov-2021/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--386.71315195; eV
thumbnail.jpeg21-Sep-2021/bulk Ba-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3.80385826; eV
thumbnail.jpeg21-Sep-2021/bulk Nd-U-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--29.73831189; eV
thumbnail.jpeg2-Nov-2021/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Li-3H2O-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--391.30901059; eV
thumbnail.jpeg2-Nov-2021/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Li-3H2O-NEB-H3O-dissDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--399.51829664; eV
thumbnail.jpeg2-Nov-2021/CO2-protonation Au(111)-3sqrt3x3sqrt3-Al-3H2O-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--404.54757359; eV
thumbnail.jpeg2-Nov-2021/CO2-protonation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--405.29503019; eV
Results 1-10 of 43 (Search time: 0.001 seconds).