Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds Collection home page

New mechanistic insights into the influence of the carbon nitride structure on metal stabilization.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-75

This dataset derived results are published in:

Manuscript title: Single-atom heterogeneous catalysts based on distinct carbon nitride scaffolds

Journal: Natl Sci Rev

DOI: 10.1093/nsr/nwy048

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 26
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg31-Jan-2018Mg_PHIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---3139.67323582; eV
thumbnail.jpeg31-Jan-2018PHI_sFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---3140.92615911; eV
thumbnail.jpeg30-Jan-2018Pd_atomFako, Edvinvasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-onlyGeometry optimization---1.50156387; eV
thumbnail.jpeg30-Jan-2018PdCl2_molecFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---7.64646806; eV
thumbnail.jpeg30-Jan-2018Mg_PTIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---1696.17132715; eV
thumbnail.jpeg30-Jan-2018Mg_BCNFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---1907.83846914; eV
thumbnail.jpeg30-Jan-2018bulk_r_PTIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---848.82045666; eV
thumbnail.jpeg30-Jan-2018bulk_n_PTIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---848.19503405; eV
thumbnail.jpeg30-Jan-2018bulk_r_PHIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---1568.11309154; eV
thumbnail.jpeg30-Jan-2018bulk_n_PHIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---1570.11832843; eV
thumbnail.jpeg30-Jan-2018bulk_r_BCNFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---237.94685367; eV
thumbnail.jpeg30-Jan-2018bulk_n_BCNFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---237.77939618; eV
thumbnail.jpeg30-Jan-2018PHIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---3137.57596899; eV
thumbnail.jpeg30-Jan-2018PTIFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---1696.01967053; eV
thumbnail.jpeg30-Jan-2018BCNFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---1900.47176381; eV
thumbnail.jpeg30-Jan-2018PHI_Mg_Cl2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---3149.56901047; eV
thumbnail.jpeg30-Jan-2018PHI_Cl2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---3148.11955301; eV
thumbnail.jpeg30-Jan-2018PHI_subFako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---3141.10762171; eV
thumbnail.jpeg30-Jan-2018PTI_Mg_Cl2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimization---1706.96907646; eV
thumbnail.jpeg30-Jan-2018PTI_Cl2Fako, Edvinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-onlyGeometry optimization---1706.80539246; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 26
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