1. Barcelona Supercomputing Center

Browsing by Author Badiani, Vivek

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Showing results 41 to 60 of 125 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/bf bidentate_bfCiotti, 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--711.05087625; 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/adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/fg bidentate_gfCiotti, 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--711.56856002; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/gh bidentate_ghCiotti, 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--711.18356837; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/a octdt_aCiotti, 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--710.92020284; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/b octdt_bCiotti, 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--710.90050909; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/c octdt_cCiotti, 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--710.90050909; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/d octdt_dCiotti, 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--710.55902381; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/e octdt_eCiotti, 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--710.87780605; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/f octdt_fCiotti, 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--710.68485824; eV
thumbnail.jpeg13-Apr-2022/adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/g octdt_gCiotti, 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--710.78819243; eV
thumbnail.jpeg13-Apr-2022/adsorption/nicycp nicycp_adsorptionCiotti, 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--560.74579320; eV
thumbnail.jpeg13-Apr-2022/isolated_species/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 10:41:34) gamma-onlyGeometry optimizationDFT--14.78740934; eV
thumbnail.jpeg13-Apr-2022/isolated_species/co/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--14.78891761; eV
thumbnail.jpeg13-Apr-2022/isolated_species/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 10:41:34) gamma-onlyGeometry optimizationDFT--22.96370963; eV
thumbnail.jpeg13-Apr-2022/isolated_species/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 10:41:34) gamma-onlyFrequenciesDFT--22.96478137; eV
thumbnail.jpeg13-Apr-2022/isolated_species/dithiols/edt edtCiotti, 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--48.03761257; eV
thumbnail.jpeg13-Apr-2022/isolated_species/dithiols/edt/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--48.03715533; eV
thumbnail.jpeg13-Apr-2022/isolated_species/dithiols/hexdt hexdtCiotti, 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--114.22950021; eV
thumbnail.jpeg13-Apr-2022/isolated_species/dithiols/hexdt/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--114.22840905; eV
Showing results 41 to 60 of 125 < previous   next >