Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule G-TSdiss-H2ORellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---560.60869123; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule M-TSdissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---560.67011383; eV
thumbnail.jpeg29-Aug-2017/MoO3-x(010)_catalyst/Dehydration MoO3_vac_TS-dehydrationRellán, Marcosvasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complexGeometry optimization---1214.62131812; eV
thumbnail.jpeg10-Jul-2017Keggin-M_diss-H4SiMo12O40Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---550.53083802; eV
thumbnail.jpeg10-Jul-2017Mannose_without_-O4HRellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---131.82796329; eV
thumbnail.jpeg10-Jul-2017MoO3-TS_dissRellán, Marcosvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexImproved Dimer Method---1220.74620377; eV
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_TZPRellán, MarcosGaussian; 09; EM64L-G09RevD.01Single point StructureRPBEPBE6-311G*-51756.6465836; Eh
thumbnail.jpeg24-Oct-2017/Keggin_POM_catalyst/Opening_ring Mcyc-diss_Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-onlyGeometry optimization---546.34617689; eV
thumbnail.jpeg29-Aug-2017/Solvated_Calculations G_diss_charge_-2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-onlyN/A---551.12843802; eV
thumbnail.jpeg29-Aug-2017/Solvated_Calculations M_diss_charge_-2Rellán, Marcosvasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-onlyN/A---551.01851633; eV
Results 1-10 of 273 (Search time: 0.001 seconds).