1. Barcelona Supercomputing Center

Browsing by Author Reisner, Erwin

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Showing results 1 to 20 of 125  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse/bidentate edt_bidentateCiotti, 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--98.86939251; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse/bidentate/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--98.86678613; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse/monodentate edt_monodentateCiotti, 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--98.60803904; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse/monodentate/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--98.60598165; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse_nicycp/edt_h/bidentate bidentateCiotti, 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--611.18453556; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse_nicycp/edt_h/monodentate monodentateCiotti, 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--610.82396432; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse_nicycp/edt_h/monodentate/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--610.81813144; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/edt/edt_znse_nicycp/edt_hb edt_hbCiotti, 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--611.18453556; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse/bidentate hexdt_bidentateCiotti, 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--264.98781976; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse/bidentate/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--264.98879932; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse/monodentate hexdt_monodentateCiotti, 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--264.40995038; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse/monodentate/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--264.40348850; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/ab bidentate_abCiotti, 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--677.82373167; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/ah bidentate_ahCiotti, 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--677.62770936; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/bd bidentate_bdCiotti, 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--677.75786997; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/be bidentate_beCiotti, 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--677.85132451; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/cd bidentate_cdCiotti, 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--677.62585974; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/cg bidentate_cgCiotti, 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--677.71790284; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/ch bidentate_chCiotti, 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--677.94627852; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/df bidentate_dfCiotti, 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--678.10185387; eV
Showing results 1 to 20 of 125  next >