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Name: supporting-info Date: 2020-10-14 00:00:00 UTC Description: supporting-info DOI: Location: https://github.com/AlexanderHoffman/supporting-info Article: Insight into the effects of confined hydrocarbon species on the lifetime of methanol conversion catalysts
Name: XAFS data @ Pt and Sn edges for samples in Structure-Activity Relationships in Highly Active Platinum-Tin MFI-type Zeolite Catalysts for Propane Dehydrogenation Date: 2022-01-01 00:00:00 UTC Description: XAFS data @ Pt and Sn edges for samples in Structure-Activity Relationships in Highly Active Pla... DOI: 10.5522/04/19063886 Location: https://rdr.ucl.ac.uk/articles/dataset/XAFS_data_Pt_and_Sn_edges_for_samples_in_Structure-Activity_Relationships_in_Highly_Active_Platinum-Tin_MFI-type_Zeolite_Catalysts_for_Propane_Dehydrogenation/19063886 Article: Structure‐Activity Relationships in Highly Active Platinum‐Tin MFI‐type Zeolite Catalysts for Propane Dehydrogenation
Name: Unraveling the H2 promotional effect on the Palladium catalysed CO oxidation using a combination of temporally and spatially resolved investigations Date: 2018-07-26 00:00:00 UTC Description: Data underpinning publication in Stewart et al 2018, 'Unraveling the H2 promotional effect on th... DOI: 10.17034/E97EE975-90E2-41F8-B28A-1AE1438DCB91 Location: https://pure.qub.ac.uk/portal/en/datasets/unraveling-the-h2-promotional-effect-on-the-palladium-catalysed-co-oxidation-using-a-combination-of-temporally-and-spatially-resolved-investigations(e97ee975-90e2-41f8-b28a-1ae1438dcb91).html Article: Unraveling the H2Promotional Effect on Palladium-Catalyzed CO Oxidation Using a Combination of Temporally and Spatially Resolved Investigations
Name: Unraveling the H2 Promotional Effect on Palladium-Catalyzed CO Oxidation Using a Combination of Temporally and Spatially Resolved Investigations Date: 2018-07-26 00:00:00 UTC Description: Stewart, C., Gibson, E. , Morgan, K., Cibin, G., Dent, A. J., Hardacre, C., Kondratenko, E. V., ... DOI: 10.5525/GLA.RESEARCHDATA.654 Location: http://researchdata.gla.ac.uk/id/eprint/654 Article: Unraveling the H2Promotional Effect on Palladium-Catalyzed CO Oxidation Using a Combination of Temporally and Spatially Resolved Investigations
Name: Tuning of catalytic sites in Pt/TiO2 catalysts for chemoselective hydrogenation of 3-nitrostyrene Date: 2019-09-16 00:00:00 UTC Description: The dataset contains the raw data of XPS, STEM, XAS, GC and CO DRIFT analysis of the Pt/TiO2 cat... DOI: 10.17035/D.2019.0079744472 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/79744472?auxfun=&lang=en_GB Article: Tuning of catalytic sites in Pt/TiO2 catalysts for the chemoselective hydrogenation of 3-nitrostyrene
Name: Table S6: Absolute errors, mean absolute errors and standard deviations of reaction energies (in kcal mol−1) of reaction 1–20. The absolute errors are given relative to the CCSD(T)/aug-cc-pVTZ results Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-7 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-7 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S5: Mean signed errors, standard deviations, maximum errors and minimum errors along with their reaction number (Rxn No.) of reaction energies (in kcal mol<sup>−1</sup>) of reaction 1–20 Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-6 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-6 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S4: Errors of reaction energies (in kcal mol−1) of reaction 1–20, relative to the CCSD(T)/aug-cc-pVTZ results Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-5 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-5 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S3: Reaction energies (in kcal mol−1) of reaction 1–20 calculated by 24 quantum mechanics methods Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-4 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-4 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S2: Molecular energies of molecular No.1 (M1) to molecular No.29 (M29) (in kcal mol−1) calculated by 24 QM methods using the structure optimized at the B3LYP/6-311+G(d) level as starting structures Date: 2020-05-20 00:00:00 UTC Description: Related Article: Sirirak, Jitnapa, Lawan, Narin, Van der Kamp, Marc W., Harvey, Jeremy N., Mulho... DOI: 10.7717/peerj-pchem.8/supp-3 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-3 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes