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86 data objects found

Data objects
Name: Supplementary material from "Methanol photo-reforming with water on pure titania for hydrogen production" Date: 2020-01-01 00:00:00 UTC Description: The behaviour of titania for the photo-reforming of methanol with water at ambient temperature h... DOI: 10.6084/M9.FIGSHARE.C.4994573 Location: https://rs.figshare.com/collections/Supplementary_material_from_Methanol_photo-reforming_with_water_on_pure_titania_for_hydrogen_production_/4994573 Article: Methanol photo-reforming with water on pure titania for hydrogen production
Name: Dataset for 'The electronic structure, surface properties, and in situ N2O decomposition of mechanochemically synthesised LaMnO3' Date: 2020-01-01 00:00:00 UTC Description: This dataset supports the publication: Rachel H. Blackmore, Maria Elena Rivas, George Tierney, K... DOI: 10.5258/SOTON/D1342 Location: https://eprints.soton.ac.uk/439424/ Article: The electronic structure, surface properties, and in situ N2O decomposition of mechanochemically synthesised LaMnO3
Name: How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study - data Date: 2021-01-01 00:00:00 UTC Description: The bulk and surface properties of early transition metal silicon carbides as well as their acti... DOI: 10.17035/D.2021.0128671491 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/128671491?auxfun=&lang=en_GB Article: How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study
Name: Operando XAFS investigation on the effect of ash deposition on three-way catalyst used in Gasoline Particulate Filters and the effect of the manufacturing process on the catalytic activity Date: 2021-06-04 00:00:00 UTC Description: DOI: 10.5525/GLA.RESEARCHDATA.1141 Location: http://researchdata.gla.ac.uk/id/eprint/1141 Article: Operando XAFS investigation on the effect of ash deposition on three-way catalyst used in gasoline particulate filters and the effect of the manufacturing process on the catalytic activity
Name: Combination of Cu/ZnO methanol synthesis catalysts and ZSM-5 zeolites to produce oxygenates from CO2 and H2 - data Date: 2021-05-16 00:00:00 UTC Description: Cu/ZnO methanol catalysts were deposited over several ZSM-5 acid zeolites (Si/Al = 30, 50 and 80... DOI: 10.17035/D.2021.0129557921 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/129557921?auxfun=&lang=en_GB Article: Combination of Cu/ZnO Methanol Synthesis Catalysts and ZSM-5 Zeolites to Produce Oxygenates from CO2 and H2
Name: Cycling Rate-Induced Spatially-Resolved Heterogeneities in Commercial Cylindrical Li-Ion Batteries: Datasets Date: 2021-09-16 00:00:00 UTC Description: Sinogram XRD-CT data used in the manuscript entitled "Cycling Rate-Induced Spatially-Resolved He... DOI: 10.5281/ZENODO.5172980 Location: https://zenodo.org/record/5172980 Article: Cycling Rate‐Induced Spatially‐Resolved Heterogeneities in Commercial Cylindrical Li‐Ion Batteries
Name: DLSR datasets Date: 2020-11-20 00:00:00 UTC Description: Simulated and experimental xrd-ct datasets used for the Topas implementation of the DLSR algorithm DOI: 10.5281/ZENODO.4059828 Location: https://zenodo.org/record/4059828 Article: DLSR: a solution to the parallax artefact in X-ray diffraction computed tomography data
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
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 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