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Browsing by Author Davo, Arantxa

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Showing results 1 to 20 of 23  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required15-Apr-2021/CeO2 ceria-bulkDavo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--97.93863342; eV
Login required15-Apr-2021/CeO2/CeO2_111/O_vacancy NN_NNNDavo, Arantxavasp; 5.4.1; 24Jun15 (build Dec 20 2017 16:26:21) complexGeometry optimizationDFT--282.03350315; eV
Login required15-Apr-2021/CeO2/CeO2_111/O_vacancy/OH_on_1vac_slab 1OH-vacDavo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--286.40137083; eV
Login required15-Apr-2021/CeO2/CeO2_111/O_vacancy/OH_on_1vac_slab 2OH-vacDavo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--290.76264862; eV
Login required15-Apr-2021/CeO2/CeO2_111/O_vacancy/OH_on_1vac_slab 3OH-vacDavo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--295.16627788; eV
Login required15-Apr-2021/CeO2/CeO2_111/OH 1OHDavo, Arantxavasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complexGeometry optimizationDFT--293.83484836; eV
Login required15-Apr-2021/CeO2/CeO2_111/OH 3OHDavo, Arantxavasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complexGeometry optimizationDFT--303.00268834; eV
Login required15-Apr-2021/CeO2/CeO2_111/OH 4OHDavo, Arantxavasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complexGeometry optimizationDFT--307.57530931; eV
Login required15-Apr-2021/Molecules CH4Davo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-onlyGeometry optimizationDFT--24.04060126; eV
Login required15-Apr-2021/Molecules CODavo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-onlyGeometry optimizationDFT--14.79043643; eV
Login required15-Apr-2021/Molecules CO2Davo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-onlyGeometry optimizationDFT--22.96490622; eV
Login required15-Apr-2021/Molecules H2Davo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-onlyGeometry optimizationDFT--6.77154632; eV
Login required15-Apr-2021/Molecules H2ODavo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-onlyGeometry optimizationDFT--14.23022237; eV
Login required15-Apr-2021/Molecules O2Davo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:46:31) gamma-onlyGeometry optimizationDFT--9.88420697; eV
Login required15-Apr-2021/Ru Ru-bulkDavo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 03 2018 15:26:03) complexGeometry optimizationDFT--18.37901167; eV
Login required15-Apr-2021/Ru/Ru_0001/2H_CO2 2H_CO2Davo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--168.95783331; eV
Login required15-Apr-2021/Ru/Ru_0001/H 2HDavo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--146.31876173; eV
Login required15-Apr-2021/Ru/Ru_0001/H 3HDavo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--150.28401185; eV
Login required15-Apr-2021/Ru/Ru_0001/H 4HDavo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--154.20913403; eV
Login required15-Apr-2021/Ru/Ru_0001/H/1H bridgeDavo, Arantxavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complexGeometry optimizationDFT--142.33415251; eV
Showing results 1 to 20 of 23  next >