palladium_sulfide_nanoparticles_for_alkyne_semi-hydrogenation

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PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegC2H6-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----183.39841942; eV
thumbnail.jpegCHCH2-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----175.25087195; eV
thumbnail.jpegTS-HCCH2-C2H4-on-Pd(111)Shahrokhi, Masoudvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization----174.59258717; eV
thumbnail.jpegC2H5-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----183.04556141; eV
thumbnail.jpegC2H4-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----175.56063660; eV
thumbnail.jpegH2-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----150.14850874; eV
thumbnail.jpegC4H4-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----334.96272933; eV
thumbnail.jpeg2H-Pd(111)Shahrokhi, Masoudvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization----151.03168724; eV
thumbnail.jpegTS-C2H4-C2H5-on-Pd(111)Shahrokhi, Masoudvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization----178.72137999; eV
thumbnail.jpegC2H4-Pd3S((202)Shahrokhi, Masoudvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization----271.59821954; eV
thumbnail.jpegH2-Pd3S(202)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----246.87329105; eV
thumbnail.jpegC2H5-Pd3S(202)Shahrokhi, Masoudvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization----275.42469307; eV
thumbnail.jpegC2H6-Pd3S(202)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----280.22213158; eV
thumbnail.jpegCHCH2-Pd3S(202)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----271.13655746; eV
thumbnail.jpeg2H-Pd3S(202)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----246.94334126; eV
thumbnail.jpegCHCH3-Pd(111)Shahrokhi, Masoudvasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complexGeometry optimization----178.11425518; eV
thumbnail.jpegTS-C2H5-C2H6-on-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----182.28663388; eV
thumbnail.jpegTS-2-C2H2-C4H4-on-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----333.44393542; eV
thumbnail.jpegTwo-C2H2-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----335.08746366; eV
thumbnail.jpegC2H2-Pd(111)Shahrokhi, Masoudvasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complexGeometry optimization----175.08167454; eV
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