Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database Collection home page

Dataset for: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database. By: Qiang Li, Rodrigo García-Muelas, and Núria López. Nature Communications., 2018, 9, 526.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-37

This dataset derived results are published in:

Manuscript title: Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database

Journal: Nat. Commun.

DOI: 10.1038/s41467-018-02884-y

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 1569
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-May-2017gas-1221García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---29.89603932; eV
thumbnail.jpeg8-May-2017gas-2425García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---45.33798069; eV
thumbnail.jpeg8-May-2017gas-1401García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---24.05681734; eV
thumbnail.jpeg8-May-2017gas-1411García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---30.24319663; eV
thumbnail.jpeg8-May-2017gas-2414García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---38.78417018; eV
thumbnail.jpeg8-May-2017gas-2202García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---22.95710311; eV
thumbnail.jpeg8-May-2017gas-2423García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---45.41153844; eV
thumbnail.jpeg8-May-2017gas-0211García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---14.21877278; eV
thumbnail.jpeg8-May-2017gas-2402García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---32.00276082; eV
thumbnail.jpeg8-May-2017gas-1011García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---14.77970402; eV
thumbnail.jpeg8-May-2017gas-2411García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---39.16099250; eV
thumbnail.jpeg8-May-2017gas-2224García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---36.90177392; eV
thumbnail.jpeg8-May-2017gas-1021García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---22.96215586; eV
thumbnail.jpeg8-May-2017gas-2225García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---35.52436809; eV
thumbnail.jpeg8-May-2017gas-1211García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---22.14151727; eV
thumbnail.jpeg8-May-2017gas-2221García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---37.17143628; eV
thumbnail.jpeg8-May-2017gas-2214García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---29.34786379; eV
thumbnail.jpeg8-May-2017gas-2211García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---30.95853838; eV
thumbnail.jpeg8-May-2017gas-0201García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---6.76639487; eV
thumbnail.jpeg8-May-2017gas-0021García Muelas, Rodrigovasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complexGeometry optimization---9.85531799; eV
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 1569
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