1. Barcelona Supercomputing Center

Browsing by Author Cowan, Alexander

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Showing results 61 to 80 of 125 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Apr-2022/isolated_species/dithiols/octdt octdtCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:41:34) gamma-onlyGeometry optimizationDFT--147.39769031; eV
thumbnail.jpeg13-Apr-2022/isolated_species/dithiols/octdt/frequency frequencyCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:41:34) gamma-onlyFrequenciesDFT--147.39526662; eV
thumbnail.jpeg13-Apr-2022/isolated_species/h2 h2Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:41:34) gamma-onlyGeometry optimizationDFT--6.77212971; eV
thumbnail.jpeg13-Apr-2022/isolated_species/h2/frequency frequencyCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:41:34) gamma-onlyFrequenciesDFT--6.77209115; eV
thumbnail.jpeg13-Apr-2022/isolated_species/h2o h2oCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:41:34) gamma-onlyGeometry optimizationDFT--14.23283787; eV
thumbnail.jpeg13-Apr-2022/isolated_species/h2o/frequency frequencyCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:41:34) gamma-onlyFrequenciesDFT--14.23203839; eV
thumbnail.jpeg13-Apr-2022/isolated_species/nicycp NiCycP_cocatalystCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:32:10) gamma-onlyGeometry optimizationDFT--258.48088515; eV
thumbnail.jpeg13-Apr-2022/isolated_species/nicycp/frequency frequencyCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:41:34) gamma-onlyFrequenciesDFT--258.48309616; eV
thumbnail.jpeg13-Apr-2022/isolated_species/znse/bulk bulkCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complexGeometry optimizationDFT--24.75137197; eV
thumbnail.jpeg13-Apr-2022/isolated_species/znse/znse_(111)_surface znse_(111)_surfaceCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complexGeometry optimizationDFT--92.56891018; eV
thumbnail.jpeg13-Apr-2022/isolated_species/znse/znse_(200)_surface znse_(200)_surfaceCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complexGeometry optimizationDFT--41.88301561; eV
thumbnail.jpeg13-Apr-2022/isolated_species/znse/znse_(220)_surface znse_(220)_surfaceCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complexGeometry optimizationDFT--49.65579069; eV
thumbnail.jpeg13-Apr-2022/isolated_species/znse/znse_(311)_surface znse_(311)_surfaceCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complexGeometry optimizationDFT--86.76995904; eV
thumbnail.jpeg13-Apr-2022/reaction_intermediates/edt/co coCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--626.56264550; eV
thumbnail.jpeg13-Apr-2022/reaction_intermediates/edt/co2 co2Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--634.62300567; eV
thumbnail.jpeg13-Apr-2022/reaction_intermediates/edt/co2/frequency frequencyCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexFrequenciesDFT--634.61852021; eV
thumbnail.jpeg13-Apr-2022/reaction_intermediates/edt/cooh coohCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--637.68318152; eV
thumbnail.jpeg13-Apr-2022/reaction_intermediates/hexdt/a/co coCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--693.02204715; eV
thumbnail.jpeg13-Apr-2022/reaction_intermediates/hexdt/a/co2 co2Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--700.86854869; eV
thumbnail.jpeg13-Apr-2022/reaction_intermediates/hexdt/a/cooh coohCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complexGeometry optimizationDFT--704.13395438; eV
Showing results 61 to 80 of 125 < previous   next >