1. Institute of Chemical Research of Catalonia

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Showing results 5060 to 5079 of 63313 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--297.26055833; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-CO-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--308.46331694; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-CO-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--311.59444308; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-COCHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--308.72889084; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-COCH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--313.06950398; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-COCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--310.29702744; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Au-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--285.12191046; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Pd-2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--315.88139288; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Pd-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--281.86509843; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Pd-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--298.88084436; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Pd-CO-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--311.21292332; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Pd-CO-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--315.02122010; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Pd-COCHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--309.63039658; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Pd-COCH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--314.14893022; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Pd-COCODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--314.00286489; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd(100)-p(3x3)-Pd-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--285.78644039; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--8.56786346; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd3(100)-p(3x3)-AuPd-2CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--356.95367588; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd3(100)-p(3x3)-AuPd-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--324.31967923; eV
thumbnail.jpeg28-May-2022/AuPd-CuPd-NiAl AuPd3(100)-p(3x3)-AuPd-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--340.66864855; eV
Showing results 5060 to 5079 of 63313 < previous   next >