1. Institute of Chemical Research of Catalonia

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Showing results 1 to 20 of 1387  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Aug-2022/MDs Pt-2O-surfvac-equil_600KGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyAb-Initio Molecular DynamicsDFT--845.95544073; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-0ce3-pos_00-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--847.10901220; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-1ce3-pos_28-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--846.57548022; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-1ce3-pos_29-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--846.96261148; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-1ce3-pos_30-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--847.06646010; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-1ce3-pos_31-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--846.78522097; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-1ce3-pos_32-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--846.88404439; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-1ce3-pos_33-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--846.99076110; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-1ce3-pos_34-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--847.10629684; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-1ce3-pos_35-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--847.08347866; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-1ce3-pos_36-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--846.72018071; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-2ce3-pos_28_29-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--847.07126431; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-2ce3-pos_28_30-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--847.08618402; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-2ce3-pos_28_31-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--847.05276713; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-2ce3-pos_28_32-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--847.10214004; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-2ce3-pos_28_33-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--847.09386479; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-2ce3-pos_28_34-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--846.96168192; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-2ce3-pos_28_35-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--847.06236005; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-2ce3-pos_28_36-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--847.06459118; eV
thumbnail.jpeg4-Aug-2022/Sampling Au-2O-bulkvac-2ce3-pos_29_30-gammaGeiger, Julianvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-onlyGeometry optimizationDFT--847.07285458; eV
Showing results 1 to 20 of 1387  next >