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Showing results 1 to 20 of 340  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required7-Mar-20211O-doped-Ni(100)-3x3-CDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--384.02364197; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-C(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--424.05837412; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-CHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--387.94403377; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-CH-C(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--437.00288631; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-CH-CHCH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--437.32853903; eV
Login required13-Apr-20211O-doped-Ni(100)-3x3-CH-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--404.62275631; eV
Login required13-Apr-20211O-doped-Ni(100)-3x3-CH-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--414.99655096; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-CH2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--391.23248420; eV
Login required13-Apr-20211O-doped-Ni(100)-3x3-CH2-C(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--440.25453139; eV
Login required13-Apr-20211O-doped-Ni(100)-3x3-CH2-CHCH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--440.56554155; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-CH2-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--407.88645548; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-CH2-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--418.28150167; eV
Login required13-Apr-20211O-doped-Ni(100)-3x3-CH2CH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--444.71245814; eV
Login required13-Apr-20211O-doped-Ni(100)-3x3-CH2CH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--444.16851828; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-CH2OHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--401.34318788; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-CHCH(CH3)2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--440.78639348; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-CHCH2CH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--440.72329558; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-CHCH2CH3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--424.47304100; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--374.64803901; eV
Login required7-Mar-20211O-doped-Ni(100)-3x3-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--391.37382968; eV