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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
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: Free energy for drug-protein binding from human-guided atomistic simulations in virtual reality - Supplementary Files Date: 2022-06-18 00:00:00 UTC Description: iMD-VR trajectories, narupa inputs, system parameters, and umbrella sampling data. Information a... DOI: 10.5281/zenodo.6659616.svg Location: https://zenodo.org/records/6659616 Article: Free energy along drug-protein binding pathways interactively sampled in virtual reality
Name: Reductive site-selective atypical C,Z-type / N2–C2 cleavage allows C-terminal protein amidation Date: 2022-04-12 00:00:00 UTC Description: Raw data used in the publication "Reductive site-selective atypical C,Z-type / N2–C2 cleavage ... DOI: 10.5281/zenodo.5736482.svg Location: https://zenodo.org/records/5736482 Article: Reductive site-selective atypical <i>C</i> , <i>Z</i> -type/N2-C2 cleavage allows C-terminal protein amidation
Name: Study of CO2 permeation in Zn2+‐modified Al2O3‐carbonate membrane Date: 2023-06-07 00:00:00 UTC Description: Study of CO2 permeation in Zn2+‐modified Al2O3‐carbonate membrane DOI: 10.25405/data.ncl.10318742 Location: https://data.ncl.ac.uk/articles/dataset/Study_of_CO_sub_2_sub_permeation_in_Zn_sup_2_sup_modified_Al_sub_2_sub_O_sub_3_sub_carbonate_membrane/10318742 Article: Study of CO<sub>2</sub> permeation in Zn<sup>2+</sup>‐modified Al<sub>2</sub>O<sub>3</sub>‐carbonate membrane
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: Supplementary material from "Cation-doping strategies for tuning of zirconia acid–base properties" Date: 2022-02-12 00:00:00 UTC Description: The role of Y-, Ca- and Ce-doping of cubic zirconia (c-ZrO<sub>2</sub>) (111) surface on its aci... DOI: 10.6084/m9.figshare.c.5839296 Location: https://figshare.com/collections/Supplementary_material_from_Cation-doping_strategies_for_tuning_of_zirconia_acid_base_properties_/5839296 Article: Cation-doping strategies for tuning of zirconia acid–base properties
Name: Supplementary material from "Transition metal chalcogenide bifunctional catalysts for chemical recycling by plastic hydrocracking: a single-source precursor approach" Date: 2022-03-09 00:00:00 UTC Description: Sulfided nickel, an established hydrocracking and hydrotreating catalyst for hydrocarbon refinin... DOI: 10.6084/m9.figshare.c.5885272 Location: https://figshare.com/collections/Supplementary_material_from_Transition_metal_chalcogenide_bifunctional_catalysts_for_chemical_recycling_by_plastic_hydrocracking_a_single-source_precursor_approach_/5885272 Article: Transition metal chalcogenide bifunctional catalysts for chemical recycling by plastic hydrocracking: a single-source precursor approach
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