Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation Collection home page

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-94

This dataset derived results are published in:

Manuscript title: Ensemble Design in Nickel Phosphide Catalysts for Alkyne Semi-Hydrogenation

Journal: ChemCatChem

DOI: 10.1002/cctc.201801430R2

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 314
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg23-Aug-2018/gas 1_hexeneLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--98.53804417; eV
thumbnail.jpeg23-Aug-2018/gas 1_hexyneLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--89.63495604; eV
thumbnail.jpeg23-Aug-2018/gas 1_hexyne_4hLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--106.95362258; eV
thumbnail.jpeg23-Aug-2018/gas 2_propanolLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--63.72270066; eV
thumbnail.jpeg23-Aug-2018/gas butaneLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--73.52735250; eV
thumbnail.jpeg23-Aug-2018/gas c2h4Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--31.99738540; eV
thumbnail.jpeg23-Aug-2018/gas c2h6Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--40.56298248; eV
thumbnail.jpeg23-Aug-2018/gas cchLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--15.25014247; eV
thumbnail.jpeg23-Aug-2018/gas ch2ch3Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--34.35423587; eV
thumbnail.jpeg23-Aug-2018/gas ch3Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--18.21066000; eV
thumbnail.jpeg23-Aug-2018/gas chch2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--25.37777694; eV
thumbnail.jpeg23-Aug-2018/gas dioxaneLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--78.42190141; eV
thumbnail.jpeg23-Aug-2018/gas h2Li, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--6.76722936; eV
thumbnail.jpeg23-Aug-2018/gas h2oLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--14.22303344; eV
thumbnail.jpeg23-Aug-2018/gas hcchLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--22.95150791; eV
thumbnail.jpeg23-Aug-2018/gas hexaneLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--106.97192028; eV
thumbnail.jpeg23-Aug-2018/gas methyl_but_olLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--79.57089442; eV
thumbnail.jpeg23-Aug-2018/gas methyl_but_ol+2hLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--88.54902797; eV
thumbnail.jpeg23-Aug-2018/gas methyl_but_ol+4hLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--97.05951422; eV
thumbnail.jpeg23-Aug-2018/gas TolueneLi, Qiangvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--92.87026501; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 314
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