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: Tuning of catalytic sites in Pt/TiO2 catalysts for chemoselective hydrogenation of 3-nitrostyrene Date: 2019-09-16 00:00:00 UTC
Description: The dataset contains the raw data of XPS, STEM, XAS, GC and CO DRIFT analysis of the Pt/TiO2 cat...
DOI: 10.17035/D.2019.0079744472
Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/79744472?auxfun=&lang=en_GB
Article: Tuning of catalytic sites in Pt/TiO2 catalysts for the chemoselective hydrogenation of 3-nitrostyrene
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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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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: TEM images for Pd-Ru/TiO2 catalysts Date: 2016-01-01 00:00:00 UTC
Description: The selective hydrogenation of furfural at ambient temperature has been investigated using a Pd/...
DOI: 10.17035/D.2015.100119
Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/1573470?auxfun=&lang=en_GB
Article: Pd–Ru/TiO2 catalyst – an active and selective catalyst for furfural hydrogenation
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Name: Supported Metal Nanoparticles with Tailored Catalytic Properties through Sol immobilisation: Applications for the Hydrogenation of Nitrophenols Date: 2018-01-01 00:00:00 UTC
Description: Colloidal Pd nanoparticles, prepared at different temperatures and supported on TiO2 support via...
DOI: 10.17035/D.2018.0049146792
Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/49146792?auxfun=〈=en_GB
Article: Supported metal nanoparticles with tailored catalytic properties through sol-immobilisation: applications for the hydrogenation of nitrophenols
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