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.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--388.77969314; eV
thumbnail.jpeg19-Jan-2022/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--392.07530424; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-fccDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--385.66163537; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-BEEF-CO-fccDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--305.45427351; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-topDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--385.33577978; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-PBE-CO-bridgeDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--385.57600623; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-BEEF-CO-bridgeDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--305.53519679; eV
thumbnail.jpeg19-Jan-2022/benchmark-CO-adsorption Ni(100)-3x3-BEEF-CO-topDattila, Federicovasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complexGeometry optimizationDFT--305.44282895; eV
thumbnail.jpeg19-Jan-2022/surface-strain Ni(100)-3x3-strained-0-OHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--375.45473169; eV
thumbnail.jpeg19-Jan-2022/surface-strain Ni(100)-3x3-strained-2-OHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--373.96840731; eV
Results 61-70 of 648 (Search time: 0.002 seconds).