1. Institute of Chemical Research of Catalonia

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Showing results 15077 to 15096 of 93567 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-May-2022/CuAg Cu2Ag3(110)-Ag-t-facetDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--165.72498052; eV
thumbnail.jpeg28-May-2022/CuAg Cu2Ag3(110)-Cu-t-facetDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--165.43025321; eV
thumbnail.jpeg28-May-2022/CuAg Cu2Ag3-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--89.17342575; eV
thumbnail.jpeg26-Jun-2020cube_001_4nOH1Chuong Nguyën, HuuQuantumEspresso; 6.1; 13369Geometry optimizationPBEUltrasoft-163441.800094; eV
thumbnail.jpeg26-Jun-2020cube_001_4nOOH1Chuong Nguyën, HuuQuantumEspresso; 6.1; 13369Geometry optimizationPBEUltrasoft-163875.357098; eV
thumbnail.jpeg26-Jun-2020cube_standardChuong Nguyën, HuuQuantumEspresso; 6.1; 13369Geometry optimizationPBEUltrasoft-119376.683917; eV
thumbnail.jpeg26-Jun-2020cube_standard_AFMChuong Nguyën, HuuQuantumEspresso; 6.1; 13369Geometry optimizationPBEUltrasoft-119375.203465; eV
thumbnail.jpeg26-Jun-2020cube_standard_FMChuong Nguyën, HuuQuantumEspresso; 6.1; 13369Geometry optimizationPBEUltrasoft-119389.504420; eV
thumbnail.jpeg26-Jun-2020cube_standard_NODFTDChuong Nguyën, HuuQuantumEspresso; 6.1; 13369Geometry optimizationPBEUltrasoft-119362.357772; eV
thumbnail.jpeg21-Nov-2022CuCl-edgeRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--4713.70514747; eV
thumbnail.jpeg4-Jan-2023CuCl-edge-co-C2H2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2383.52849602; eV
thumbnail.jpeg21-Nov-2022CuCl-epoRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2016.60691678; eV
thumbnail.jpeg4-Jan-2023CuCl-epo-C2H2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2039.77525309; eV
thumbnail.jpeg21-Nov-2022CuCl-epo2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2021.51502242; eV
thumbnail.jpeg4-Jan-2023CuCl-epo2-bridged-C2H2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2044.49336426; eV
thumbnail.jpeg4-Jan-2023CuCl-epo2-monodentate-C2H2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--2044.56945017; eV
thumbnail.jpeg21-Nov-2022CuCl-H-edgeRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--4718.69723899; eV
thumbnail.jpeg21-Nov-2022CuCl-H-epoRuiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2022.36935049; eV
thumbnail.jpeg21-Nov-2022CuCl-H-epo2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--2025.80709923; eV
thumbnail.jpeg21-Nov-2022CuCl-H-keto2Ruiz, Andreavasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1984.95201194; eV
Showing results 15077 to 15096 of 93567 < previous   next >