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: pnas.1918936117.sapp.pdf Date: 2020-03-09 00:00:00 UTC
Description: Supporting Information Appendix (PDF)
DOI:
Location: https://www.pnas.org/doi/suppl/10.1073/pnas.1918936117/suppl_file/pnas.1918936117.sapp.pdf
Article: Visualizing the protons in a metalloenzyme electron proton transfer pathway
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Name: emi16488-sup-0001-Supinfo.docx Date: 2023-09-11 00:00:00 UTC
Description: Copper bioreduction and nanoparticle synthesis by an enrichment culture from a former copper min...
DOI:
Location: https://ami-journals.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1111%2F1462-2920.16488&file=emi16488-sup-0001-Supinfo.docx
Article: Copper bioreduction and nanoparticle synthesis by an enrichment culture from a former copper mine
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Name: XAS Workflow Demo: Source Code Date: 2022-02-02 00:00:00 UTC
Description: Source Code for A Workflow Demonstrator for Processing Catalysis Research Data
DOI:
Location: https://github.com/UK-Catalysis-Hub/XAS-Workflow-Demo
Article: A Workflow Demonstrator for Processing Catalysis Research Data
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Name: UK Catalysis Hub App (UKCHApp) Source Code Date: 2021-12-15 00:00:00 UTC
Description: Source code for Designing a data infrastructure for catalysis science aligned to FAIRdata principles
DOI:
Location: https://github.com/UK-Catalysis-Hub/ukcathubapp
Article: Designing a data infrastructure for catalysis science aligned to FAIR data principles
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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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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 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 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 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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