Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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-Cs-H2O-AIMD-it-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT-50697.16430741; eV
Login required29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-Nd-CO2-AIMD-it-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyAb-Initio Molecular DynamicsDFT--1421.98856093; eV
Login required29-Sep-2021/AIMD Au(111)-3sqrt3x3sqrt3-H-CO2-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyAb-Initio Molecular DynamicsDFT--1423.05175883; eV
Login required2-Nov-2021/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Mg-3H2O-NEB-H3O-dissDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--395.60269033; eV
Login required2-Nov-2021/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Al-3H2O-NEB-H3O-dissDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--395.14490146; eV
Login required2-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
Login required2-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
Login required2-Nov-2021/H3O-dissociation Au(111)-3sqrt3x3sqrt3-Nd-3H2O-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--388.02242983; eV
Login required2-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
Results 2621-2630 of 2648 (Search time: 0.038 seconds).