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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Jun-2019CeO2_OH-HCeRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--298.00257828; eV
thumbnail.jpeg4-Jun-2019CeO2_clean-surfaceRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--291.85831685; eV
thumbnail.jpeg4-Jun-2019CeO2_2OHRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--301.23686268; eV
thumbnail.jpeg4-Jun-2019H2_moleculeRellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimizationDFT--6.77022674; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 TDAdiss+DMC_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1332.08030731; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 Dissociated_TDA_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--1656.26361052; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 Adsorbed_TDA_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexGeometry optimizationDFT--1656.60090501; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 Dissociated_TDA_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1209.01408155; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 Dissociated_TDA_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--1292.79856052; eV
thumbnail.jpeg17-Apr-2019/Methoxycarbonylation_of_TDA_to_MC2 TS_TDA_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexImproved Dimer MethodDFT--1656.22837727; eV
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