1. Institute of Chemical Research of Catalonia

Browsing by Author Geiger, Julian

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Showing results 21 to 40 of 3665 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-no-oGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--874.59788489; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-oGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--868.72337335; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-o2Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--873.28332442; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 adsorbates-on_mn-o2-rotatedGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--873.29080503; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 only_sacGeiger, 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/sac_ads/mos2 only_sac-baderGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--860.21292263; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 only_sac-hse_spGeiger, Julianvasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:49:53) gamma-onlyN/ADFT--1014.50430524; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos2 only_sac-xpsGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlySingle pointDFT--965.68957694; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos4 adsorbates-on_mn-hno-nGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--877.90776346; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos4 adsorbates-on_mn-hno-oGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--877.20134024; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos4 adsorbates-on_mn-nGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--867.45291164; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos4 adsorbates-on_mn-n2o-nGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--882.48969380; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos4 adsorbates-on_mn-n2o-oGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--882.28702581; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos4 adsorbates-on_mn-nhGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--871.53663836; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos4 adsorbates-on_mn-nh2Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--876.32022595; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos4 adsorbates-on_mn-nh3Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--881.29125848; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos4 adsorbates-on_mn-no-nGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--874.60151891; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos4 adsorbates-on_mn-no-oGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--873.36738554; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos4 adsorbates-on_mn-oGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--867.16439684; eV
thumbnail.jpeg7-Mar-2023/100/nd/sac_ads/mos4 adsorbates-on_mn-o2Geiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--872.14242670; eV
Showing results 21 to 40 of 3665 < previous   next >