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
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Name: c5cc08956e-u1_hi-res.gif Date: 2016-01-01 00:00:00 UTC
Description: Supplementary data for Room temperature methoxylation in zeolites: insight into a key step of th...
DOI:
Location: https://pubs.rsc.org/image/article/2016/CC/c5cc08956e/c5cc08956e-u1_hi-res.gif
Article: Room temperature methoxylation in zeolites: insight into a key step of the methanol-to-hydrocarbons process
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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: 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
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Name: Enlighten2 Python package Date: 2020-10-15 00:00:00 UTC
Description: The source code for the Enlighten2 Python package and the Dockerfile used to create the Docker i...
DOI:
Location: https://github.com/vanderkamp/enlighten2
Article: Enlighten2: molecular dynamics simulations of protein–ligand systems made accessible
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Name: Enlighten2 source code Date: 2020-10-15 00:00:00 UTC
Description: The code for the plugin is available as a separate GitHub repository
DOI:
Location: https://github.com/vanderkamp/enlighten2-pymol
Article: Enlighten2: molecular dynamics simulations of protein–ligand systems made accessible
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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
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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
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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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