1. Institute of Chemical Research of Catalonia

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Showing results 9605 to 9624 of 63196 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Nov-2023/CO-adsorptions CO-Pt-MnO-conf6-frqMorales-Vidal, Jordivasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complexGeometry optimizationDFT--3692.61892762; eV
thumbnail.jpeg14-Nov-2023/CO-adsorptions CO-Pt-MnO-conf7Morales-Vidal, Jordivasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complexGeometry optimizationDFT--3660.18104949; eV
thumbnail.jpeg14-Nov-2023/CO-adsorptions CO-Pt-MnO-conf7-frqMorales-Vidal, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyFrequenciesDFT--3660.18116787; eV
Login required15-Apr-2024/CO-CO_coupling COCO_05ML_b-bIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexSingle pointDFT--777.77609479; eV
Login required15-Apr-2024/CO-CO_coupling OCCO_05ML_brid-bridIbáñez-Alé, Enricvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-1x1-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--13.99125759; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-1x1-CO-B-100MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--29.15922137; eV
thumbnail.jpeg12-Mar-2021/CO-frequencies Cu(100)-1x1-CO-T-100MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--29.13651012; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-2sqrt2xsqrt2-2CO-B-50MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--87.55431207; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-2sqrt2xsqrt2-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--55.88548555; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-2x2-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--55.96563662; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-2x2-CO-B-25MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--71.73159575; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-2x2-CO-cB-50MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--87.45704055; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-2x2-CO-cT-50MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--87.40188863; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-2x2-CO-T-25MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--71.68511188; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-3sqrt2xsqrt2-4CO-2T2B-67MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--146.71464708; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-3sqrt2xsqrt2-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--83.94694661; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-3x3-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--125.91867244; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-3x3-CO-B-11MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--141.70560177; eV
thumbnail.jpeg3-Feb-2021/CO-frequencies Cu(100)-3x3-CO-T-11MLDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--141.67055086; eV
Showing results 9605 to 9624 of 63196 < previous   next >