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Browsing by Subject density functional theory

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Showing results 1 to 20 of 382  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN2_92Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.63197268; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN2_92_4_foldBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.63226992; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN4_08Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.63160526; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN4_39_edgeBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.29211106; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN4_45Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.22643157; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN4_94Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.23065716; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN5_0Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.29322570; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN5_05_central_edgeBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.29417498; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN5_08Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--350.98788233; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN5_44Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.29103269; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN5_72Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.29293205; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN5_95Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--350.98573320; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN6_32Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.00262888; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN6_67Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.00462431; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN6_89Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--351.00523206; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN6_95Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--350.86866340; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag140_GCN7_17Bruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--350.86908071; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag20_GCN_1_5Bruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--45.89290534; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag20_GCN_1_73Bruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--47.53294686; eV
thumbnail.jpeg24-Oct-20231oxy,_dir_Ag20_GCN_2_0Bruix, Albertvasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-onlyGeometry optimizationDFT--47.44897517; eV
Showing results 1 to 20 of 382  next >