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1363 data objects found

Data objects
Name: Data for "Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5" Date: 2019-01-01 00:00:00 UTC Description: These data comprise the raw energies of bare zeolites, adsorbate molecules, and combined systems... DOI: 10.17035/d.2018.0065325466 Location: https://research-data.cardiff.ac.uk/articles/dataset/Data_for_Computational_QM_MM_investigation_of_the_adsorption_of_MTH_active_species_in_H-Y_and_H-ZSM-5_/27052519?file=49264903 Article: Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5
Name: Simultaneous Removal of NOx and Soot Particulate from Diesel Exhaust by In-situ Catalytic Generation and Utilisation of N2O Date: 2018-01-01 00:00:00 UTC Description: Three different catalyst samples were tested for SCR (selective catalytic reduction) of NO using... DOI: 10.17035/d.2018.0054956978 Location: https://research-data.cardiff.ac.uk/articles/dataset/Simultaneous_Removal_of_NOx_and_Soot_Particulate_from_Diesel_Exhaust_by_In-situ_Catalytic_Generation_and_Utilisation_of_N2O/27277101?file=49920984 Article: Simultaneous removal of NOx and soot particulate from diesel exhaust by in-situ catalytic generation and utilisation of N2O
Name: The deposition of metal nanoparticles on carbon surfaces: the role of specific functional groups Date: 2018-01-01 00:00:00 UTC Description: Data folders Figure 1. AFM images showing the effect of different acid treatments on HOPG surfac... DOI: 10.17035/d.2018.0045183226 Location: https://research-data.cardiff.ac.uk/articles/dataset/The_deposition_of_metal_nanoparticles_on_carbon_surfaces_the_role_of_specific_functional_groups/27052255?file=49264693 Article: The deposition of metal nanoparticles on carbon surfaces: the role of specific functional groups
Name: Calculated structures for "The Adsorption of Cu on the CeO2(110) surface" Date: 2017-01-01 00:00:00 UTC Description: There is currently a strong drive in hetereogeneous catalysis to replace precious metals with lo... DOI: 10.17035/d.2017.0040809826 Location: https://research-data.cardiff.ac.uk/articles/dataset/Calculated_structures_for_The_Adsorption_of_Cu_on_the_CeO2_110_surface_/27052171?file=49264615 Article: The adsorption of Cu on the CeO2(110) surface
Name: Enzyme Activity by Design: An Artificial Rhodium Hydroformylase for Linear Aldehyes Date: 2017-01-01 00:00:00 UTC Description: Data files relating to the paper ' Enzyme Activity by Design: An Artificial Rhodium Hydroformyla... DOI: 10.17630/03fa38f2-b858-4fff-a478-83e61672955c Location: https://research-portal.st-andrews.ac.uk/en/datasets/enzyme-activity-by-design-an-artificial-rhodium-hydroformylase-fo/ Article: Catalytic and biophysical investigation of rhodium hydroformylase
Name: Dataset for "Strategies for Deposition of LaFeO3 Photocathodes: Improving Photocurrent with a Polymer Template" Date: 2019-11-26 00:00:00 UTC Description: LaFeO3 (LFO) has been shown to be an active photocathode for solar water splitting on illuminati... DOI: 10.15125/bath-00526 Location: https://researchdata.bath.ac.uk/526/ Article: Strategies for the deposition of LaFeO3 photocathodes: improving the photocurrent with a polymer template
Name: Research data from "The influence of oxygen vacancy and Ce3+ ion positions on the properties of small gold clusters supported on CeO2-X(111)" Date: 2020-01-01 00:00:00 UTC Description: This dataset was produced in course of a dispersion corrected density functional theory (DFT-D(U... DOI: 10.17035/d.2020.0098139066 Location: https://research-data.cardiff.ac.uk/articles/dataset/Research_data_from_The_influence_of_oxygen_vacancy_and_Ce3_ion_positions_on_the_properties_of_small_gold_clusters_supported_on_CeO2-X_111_/27052882?file=49265305 Article: The influence of oxygen vacancy and Ce3+ ion positions on the properties of small gold clusters supported on CeO2−x(111)
Name: Input Files and Results for Benchmarking the iMD-VR Framework. Date: 2018-12-17 00:00:00 UTC Description: Sets of input files and result for benchmarking the iMD-VR framework presented in the thesis Acc... DOI: 10.5281/zenodo.2352815 Location: https://zenodo.org/records/2352815 Article: Teaching Enzyme Catalysis Using Interactive Molecular Dynamics in Virtual Reality
Name: Tripartite tricarboxylate transporter substrate binding protein Date: 2022-05-27 00:00:00 UTC Description: The sequence shown here is derived from an EMBL/GenBank/DDBJ whole genome shotgun (WGS) entry wh... DOI: Location: http://www.uniprot.org/uniprot/A0A5N7XFM8 Article: Structural basis of terephthalate recognition by solute binding protein TphC
Name: Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study - data Date: 2022-01-01 00:00:00 UTC Description: The catalytic activity and product selectivity of transition metal carbide towards the reduction... DOI: 10.17035/d.2022.0162515110 Location: https://research-data.cardiff.ac.uk/articles/dataset/Catalytic_Reduction_of_Carbon_Dioxide_on_the_001_011_and_111_Surfaces_of_TiC_and_ZrC_A_Computational_Study_-_data/27053692?file=49266259 Article: Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study