1. Institute of Chemical Research of Catalonia

Browsing by Subject Heterogeneous catalysis

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Showing results 1 to 20 of 2002  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.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-2CuCO3-2-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--181.58010496; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-2CuCO3-3-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--196.24607498; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-2CuCO3-4-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--212.30825160; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-2CuCO3-5-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--227.59579922; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-CuCO-1-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--154.71426820; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-CuCO-2-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--169.28342328; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-CuCO-3-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--183.91228304; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-CuOH-1-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--148.72080003; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-CuOH-2-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--163.39240417; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(100)-3x3-CuOH-3-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--178.92036256; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(111)-3x3-2CuCO3-2-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--184.86791875; eV
thumbnail.jpeg17-Jul-2022/benchmark-solvation Cu(111)-3x3-2CuCO3-3-H2ODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--198.75688115; eV
Showing results 1 to 20 of 2002  next >