Name: Dataset for the publication: "The methyl torsion in unsaturated compounds" published in ACS Omega (2019) by Zachariou et al. Date: 2019-11-29 00:00:00 UTC
Description: This dataset contains the information (both experimental and computational) that was the basis o...
DOI: 10.5286/edata/736
Location: https://edata.stfc.ac.uk/handle/edata/761
|
Name: surfaces-02-00001-s001.pdf Date: 2019-01-03 00:00:00 UTC
Description: Supplementary data for Electrochemical Behavior of Pt–Ru Catalysts Supported on Graphitized Orde...
DOI:
Location: https://res.mdpi.com/d_attachment/surfaces/surfaces-02-00001/article_deploy/surfaces-02-00001-s001.pdf?version=1546517275
Article: Electrochemical Behavior of Pt–Ru Catalysts Supported on Graphitized Ordered Mesoporous Carbons toward CO and Methanol Oxidation
|
Name: Operando XAFS investigation on the effect of ash deposition on three-way catalyst used in Gasoline Particulate Filters and the effect of the manufacturing process on the catalytic activity.Supportinginformation Date: 2021-06-04 00:00:00 UTC
Description: Operando XAFS investigation on the effect of ash deposition on three-way catalyst used in Gasoli...
DOI:
Location: https://stacks.iop.org/JPCM/33/284001/mmedia
Article: Operando XAFS investigation on the effect of ash deposition on three-way catalyst used in gasoline particulate filters and the effect of the manufacturing process on the catalytic activity
|
Name: Cyclohexanone monooxygenase Date: 2017-04-20 00:00:00 UTC
Description: Cyclohexanone monooxygenase
DOI:
Location: http://www.uniprot.org/uniprot/Q84H73
Article: Biocatalytic Routes to Lactone Monomers for Polymer Production
|
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
|
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
|
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
|
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
|
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
|
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
|