1. Institute of Chemical Research of Catalonia

Browsing by Subject Raman spectroscopy

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Showing results 1 to 20 of 933  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg21-Aug-202417O-NMR_A-α-AsV3W9O40Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-460.104500; eV
thumbnail.jpeg21-Aug-202417O-NMR_B-α-AsV3W9O39Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZ2P-462.009189; eV
thumbnail.jpeg21-Aug-202417O_NMR_(AsW9O33)2(VO)3Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-801.895022; eV
thumbnail.jpeg21-Aug-2024183W-NMR_A-α-AsV3W9O40Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-460.104500; eV
thumbnail.jpeg21-Aug-2024183W-NMR_B-α-AsV3W9O39Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-455.214001; eV
thumbnail.jpeg21-Aug-2024183W_NMR_(AsW9O33)2(VO)3Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-801.895022; eV
thumbnail.jpeg21-Aug-202451V-NMR_A-α-AsV3W9O40Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-460.104500; eV
thumbnail.jpeg21-Aug-202451V-NMR_B-α-AsV3W9O39Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-455.214001; eV
thumbnail.jpeg21-Aug-202451V_NMR_(AsW9O33)2(VO)3Buils, JordiAMS; 2021.101; r94406Single point NMROPBETZP-801.895022; eV
thumbnail.jpeg23-Jan-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CleanDattila, Federicovasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimizationDFT--320.44132838; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-1-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.89141507; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-1-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.40977068; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-2-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.67122185; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-2-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.25103912; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-3-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.93287292; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-CObCOb-3-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.43346849; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-1-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.68223642; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-1-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.34168654; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-2-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.67523812; eV
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-2-CO(2)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.27213448; eV
Showing results 1 to 20 of 933  next >