Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Sep-2021/CO2-activation CO2-activation-2-electron-angle-180-degreesDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--25.55412014; eV
thumbnail.jpeg28-Sep-2021/water-dissociation Au(111)-3sqrt3x3sqrt3-Mg-2H2O-NEB-H2O-dissDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--381.96673874; eV
thumbnail.jpeg28-Sep-2021/water-dissociation Au(111)-3sqrt3x3sqrt3-Cs-2H2O-NEB-H2O-dissDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--385.19105106; eV
thumbnail.jpeg28-Sep-2021/water-dissociation Au(111)-3sqrt3x3sqrt3-Ba-3H2O-NEB-H2O-dissDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--398.75121703; eV
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-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
Results 2601-2610 of 2679 (Search time: 0.145 seconds).