Name: PdZn catalysts for CO2 hydrogenation to methanol using chemical vapour impregnation (CVI) Date: 2017-01-01 00:00:00 UTC
Description: The formation of PdZn bimetallic alloys on ZnO, TiO2 and Al2O3 supports was investigated, togeth...
DOI: 10.17035/d.2016.0011312728
Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/11312728?auxfun=&lang=en_GB
Article: PdZn catalysts for CO2 hydrogenation to methanol using chemical vapour impregnation (CVI)
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Name: How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study - data Date: 2021-01-01 00:00:00 UTC
Description: The bulk and surface properties of early transition metal silicon carbides as well as their acti...
DOI: 10.17035/d.2021.0128671491
Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/128671491?auxfun=&lang=en_GB
Article: How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study
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Name: Combination of Cu/ZnO methanol synthesis catalysts and ZSM-5 zeolites to produce oxygenates from CO2 and H2 - data Date: 2021-05-16 00:00:00 UTC
Description: Cu/ZnO methanol catalysts were deposited over several ZSM-5 acid zeolites (Si/Al = 30, 50 and 80...
DOI: 10.17035/d.2021.0129557921
Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/129557921?auxfun=&lang=en_GB
Article: Combination of Cu/ZnO Methanol Synthesis Catalysts and ZSM-5 Zeolites to Produce Oxygenates from CO2 and H2
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Name: Cycling Rate-Induced Spatially-Resolved Heterogeneities in Commercial Cylindrical Li-Ion Batteries: Datasets Date: 2021-09-16 00:00:00 UTC
Description: Sinogram XRD-CT data used in the manuscript entitled "Cycling Rate-Induced Spatially-Resolved He...
DOI: 10.5281/zenodo.5172980
Location: https://zenodo.org/record/5172980
Article: Cycling Rate‐Induced Spatially‐Resolved Heterogeneities in Commercial Cylindrical Li‐Ion Batteries
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Name: DLSR datasets Date: 2020-11-20 00:00:00 UTC
Description: Simulated and experimental xrd-ct datasets used for the Topas implementation of the DLSR algorithm
DOI: 10.5281/zenodo.4059828
Location: https://zenodo.org/record/4059828
Article: DLSR: a solution to the parallax artefact in X-ray diffraction computed tomography data
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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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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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