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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/ad bidentate_daCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--710.90951938; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/ce bidentate_ceCiotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--711.06003469; eV
thumbnail.jpeg13-Apr-2022/reaction_intermediates/hexdt/f/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--692.92042822; 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_(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/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/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/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/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/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
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