Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals Collection home page

Dataset of the article: https://www.nature.com/articles/s41467-019-12709-1

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-43

This dataset derived results are published in:

Manuscript title: Statistical learning predicts the thermochemistry of adsorbed species on transition metals beyond the d-band model

Journal: Nat. Commun.

DOI: 10.1038/s41467-019-12709-1

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 3367
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg26-Nov-2019MethaneGarcía Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--24.05681734; eV
thumbnail.jpeg26-Nov-2019Additional documentsGarcía Muelas, Rodrigo--------
thumbnail.jpeg26-Nov-2019HydrogenGarcía Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--6.76639487; eV
thumbnail.jpeg26-Nov-2019WaterGarcía Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimizationDFT--14.21877278; eV
thumbnail.jpeg12-Feb-2019sa-AgAu-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--126.08524327; eV
thumbnail.jpeg12-Feb-2019sa-AgCd-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--123.78857640; eV
thumbnail.jpeg12-Feb-2019sa-AgCo-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--127.96298435; eV
thumbnail.jpeg12-Feb-2019sa-AgCu-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--125.85286885; eV
thumbnail.jpeg12-Feb-2019sa-AgFe-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--128.16850363; eV
thumbnail.jpeg12-Feb-2019sa-AgIr-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--129.74410496; eV
thumbnail.jpeg12-Feb-2019sa-AgNi-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--127.08435025; eV
thumbnail.jpeg12-Feb-2019sa-AgOs-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--130.41531441; eV
thumbnail.jpeg12-Feb-2019sa-AgPd-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--127.86628519; eV
thumbnail.jpeg12-Feb-2019sa-AgPt-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--128.54281494; eV
thumbnail.jpeg12-Feb-2019sa-AgRe-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--130.89289156; eV
thumbnail.jpeg12-Feb-2019sa-AgRh-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--128.85846519; eV
thumbnail.jpeg12-Feb-2019sa-AgRu-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--129.31474954; eV
thumbnail.jpeg12-Feb-2019sa-AgZn-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--123.90690372; eV
thumbnail.jpeg12-Feb-2019sa-AuAg-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--150.31645384; eV
thumbnail.jpeg12-Feb-2019sa-AuCd-0000García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexGeometry optimizationDFT--149.00839253; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 3367
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