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
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Name: Additional data supporting the publication of: Small bite-angle phosphinophosphinine ligands enable rhodium catalysed hydroboration of carbonyls Date: 2018-01-01 00:00:00 UTC
Description: Two zip files containing NMR spectroscopy and mass spectrometry data.
DOI: 10.17861/14c23fe6-bc65-4806-ba5e-63642a6ad3e9
Location: https://pureapps2.hw.ac.uk/portal/en/datasets/additional-data-supporting-the-publication-of-small-biteangle-phosphinophosphinine-ligands-enable-rhodium-catalysed-hydroboration-of-carbonyls(14c23fe6-bc65-4806-ba5e-63642a6ad3e9).html
Article: Small bite-angle 2-phosphinophosphinine ligands enable rhodium-catalysed hydroboration of carbonyls
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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
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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
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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
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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
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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
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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
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