1. Institute of Chemical Research of Catalonia

Browsing by Author Geiger, Julian

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Showing results 1 to 20 of 3665  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-Mar-2023/100/nd/pris/adsorbates initial_mn-adsorbed-manual-2oGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--861.62839518; eV
thumbnail.jpeg7-Mar-2023/100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-000Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--858.87848417; eV
thumbnail.jpeg7-Mar-2023/100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-001Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--860.95365896; eV
thumbnail.jpeg7-Mar-2023/100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-001-distortGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--861.60426162; eV
thumbnail.jpeg7-Mar-2023/100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-002Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--860.29634779; eV
thumbnail.jpeg7-Mar-2023/100/nd/pris/adsorbates initial_mn-adsorbed-via_ase-003Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--860.80666969; eV
thumbnail.jpeg7-Mar-2023/100/nd/pris/adsorbates on_ce-nh2_hGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--870.27536332; eV
thumbnail.jpeg7-Mar-2023/100/nd/pris/adsorbates on_ce-nh3Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--871.17075124; eV
thumbnail.jpeg7-Mar-2023/100/nd/pris/adsorbates on_ce-noGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--863.74225655; eV
thumbnail.jpeg7-Mar-2023/100/nd/pris/surface hse_spGeiger, Julianvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--1005.13075835; eV
thumbnail.jpeg7-Mar-2023/100/nd/pris/surface surfaceGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--851.13053886; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-hno-nGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--879.43869112; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-hno-oGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--878.59544167; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-nGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--869.46974423; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-n2o-nGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--883.40575616; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-n2o-oGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--883.15103870; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-nhGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--873.32569595; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-nh2Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--877.84759667; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-nh3Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--881.43281192; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-no-nGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--876.00581085; eV
Showing results 1 to 20 of 3665  next >