1. Institute of Chemical Research of Catalonia

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Showing results 4990 to 5009 of 62999 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-COCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--333.45490926; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--306.09759230; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl CuPd-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--9.19030578; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--404.71854097; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--371.05209852; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--388.05921799; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-CO-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--401.49628355; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-CO-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--404.17789471; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-COCHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--400.38105098; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-COCH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--403.90198304; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-COCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--402.90586415; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-Ni-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--374.93129463; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--404.31038205; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--370.87758191; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--387.56800386; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--399.24002029; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-CO-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--403.43930593; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-COCHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--398.88399818; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-COCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--402.21331005; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl Ni3Al(100)-p(3x3)-NiAl-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--374.34858202; eV
Showing results 4990 to 5009 of 62999 < previous   next >