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31 data objects found

Data objects
Name: Iron Negishi mechanistic NatCat 2018 Date: 2018-12-31 00:00:00 UTC Description: Data supporting Nature Catalysis paper DOI: 10.5523/bris.1kp2f62x3klb02mfz2qymcmxmx Location: https://data.bris.ac.uk/data/dataset/1kp2f62x3klb02mfz2qymcmxmx/ Article: The highly surprising behaviour of diphosphine ligands in iron-catalysed Negishi cross-coupling
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: Investigation of MoOx/Al2O3 under Cyclic Operation for Oxidative and Non-Oxidative Dehydrogenation of Propane Date: 2020-12-16 00:00:00 UTC Description: Investigation of MoOx/Al2O3 under Cyclic Operation for Oxidative and Non-Oxidative Dehydrogenati... DOI: 10.5525/gla.researchdata.1092 Location: http://researchdata.gla.ac.uk/1092/ Article: Investigation of MoOx/Al2O3 under Cyclic Operation for Oxidative and Non-Oxidative Dehydrogenation of Propane
Name: Electrocatalytic Site Activity Enhancement via Orbital Overlap in A2MnRuO7 (A = Dy3+, Ho3+, Er3+) Pyrochlore Nanostructures Date: 2021-01-07 00:00:00 UTC Description: This data folder corresponds to the study of the electrochemical behavior of A2MnRuO7 (A = Dy, H... DOI: Location: https://data.bris.ac.uk/datasets/2ziu8eflfw7zv25mc8j4h80jfl/2ziu8eflfw7zv25mc8j4h80jfl.zip Article: Electrocatalytic Site Activity Enhancement via Orbital Overlap in A2MnRuO7 (A = Dy3+, Ho3+, and Er3+) Pyrochlore Nanostructures
Name: Structure of MbQ NMH Date: 2018-01-30 00:00:00 UTC Description: Structure of MbQ NMH DOI: 10.2210/pdb5ojb/pdb Location: http://www.ebi.ac.uk/pdbe-srv/view/entry/5ojb/summary Article: A Noncanonical Proximal Heme Ligand Affords an Efficient Peroxidase in a Globin Fold
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: Operando XAFS investigation on the effect of ash deposition on three-way catalyst used in Gasoli... 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: Supplemental Information 1: Molecular xyz coordinates 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-1 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-1 Article: Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes
Name: Table S1: Coordinates of 29 molecules optimized at the B3LYP/6-311+G(d) level 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-2 Location: http://dx.doi.org/10.7717/peerj-pchem.8/supp-2 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
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