Browsing by Author Morales, Jordi

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Mar-2019Au_bulkMorales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--15.48154533; eV
thumbnail.jpeg28-Mar-2019/Au_facets (100)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--221.73654385; eV
thumbnail.jpeg28-Mar-2019/Au_facets (110)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--257.10802636; eV
thumbnail.jpeg28-Mar-2019/Au_facets (111)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--226.96814030; eV
thumbnail.jpeg28-Mar-2019/Au_facets (32-1)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--222.08543396; eV
thumbnail.jpeg28-Mar-2019/Au_facets (321)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--222.08596613; eV
thumbnail.jpeg28-Mar-2019/High_coverage (100)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--545.19366710; eV
thumbnail.jpeg28-Mar-2019/High_coverage (110)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--500.48217942; eV
thumbnail.jpeg28-Mar-2019/High_coverage (111)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--388.04458954; eV
thumbnail.jpeg28-Mar-2019/High_coverage (32-1)_bridgeMorales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complexGeometry optimizationDFT--384.32395000; eV
thumbnail.jpeg28-Mar-2019/High_coverage (32-1)_topMorales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--384.58739020; eV
thumbnail.jpeg28-Mar-2019/High_coverage (321)_bridgeMorales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complexGeometry optimizationDFT--384.65730614; eV
thumbnail.jpeg28-Mar-2019/High_coverage (321)_topMorales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--384.41969852; eV
thumbnail.jpeg28-Mar-2019L-cysteiene_gas_phaseMorales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--79.07512475; eV
thumbnail.jpeg28-Mar-2019L-Cysteine_crystalMorales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--322.72283292; eV
thumbnail.jpeg28-Mar-2019/Low_coverage (100)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--302.45176564; eV
thumbnail.jpeg28-Mar-2019/Low_coverage (110)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--338.04804260; eV
thumbnail.jpeg28-Mar-2019/Low_coverage (111)Morales, Jordivasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complexGeometry optimizationDFT--307.06474928; eV
thumbnail.jpeg28-Mar-2019/Low_coverage (32-1)Morales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complexGeometry optimizationDFT--303.24844156; eV
thumbnail.jpeg28-Mar-2019/Low_coverage (321)Morales, Jordivasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complexGeometry optimizationDFT--303.35159126; eV