Browsing by Subject Heterogeneous catalysis

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Showing results 1 to 20 of 624  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg2-Dec-2016/adsorption alpha_mannose+h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---721.73370720; eV
thumbnail.jpeg2-Dec-2016/adsorption alpha_mannose_intermediateLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---711.33399225; eV
thumbnail.jpeg2-Dec-2016/adsorption beta_glucose+h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---721.63001563; eV
thumbnail.jpeg2-Dec-2016/adsorption beta_glucose_intermediateLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complexGeometry optimization---711.29834602; eV
thumbnail.jpeg2-Dec-2016/adsorption hLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---567.99179902; eV
thumbnail.jpeg2-Dec-2016/adsorption h2oLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---578.66287275; eV
thumbnail.jpeg2-Dec-2016/adsorption mannitolLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---715.00835938; eV
thumbnail.jpeg2-Dec-2016/adsorption sorbitolLi, Qiangvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization---714.99454769; 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
thumbnail.jpeg12-Mar-2021/C-C-coupling Cu(100)-3sqrt2x3sqrt2-COtCOb-3-CO(1)Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--335.90233759; eV