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88 data objects found

Data objects
Name: QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y: data Date: 2020-01-01 00:00:00 UTC Description: The dataset presented is associated with a computational investigation of how a crucial intermed... DOI: 10.17035/d.2020.0122278013 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/122278013 Article: QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y
Name: Data for "Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations" Date: 2020-01-01 00:00:00 UTC Description: Data is presented for: a) The interaction distances between specific atoms of interest (defined... DOI: 10.17035/d.2020.0111777454 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/111777454 Article: Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations
Name: Isolated PdO sites on SiO2-supported NiO nanoparticles as active sites for allylic alcohol selective oxidation Date: 2023-06-07 00:00:00 UTC Description: Raw data sets that under pin the publication Isolated PdO sites on SiO2-supported NiO nanoparti... DOI: 10.48420/c.6647102.v1 Location: https://figshare.manchester.ac.uk/collections/Isolated_PdO_sites_on_SiO2-supported_NiO_nanoparticles_as_active_sites_for_allylic_alcohol_selective_oxidation/6647102 Article: Isolated PdO sites on SiO<sub>2</sub>-supported NiO nanoparticles as active sites for allylic alcohol selective oxidation
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: Dataset for Towards the operational window for nitridic and carbidic palladium nanoparticles for directed catalysis Date: 2023-09-07 00:00:00 UTC Description: Data for the article Towards the operational window for nitridic and carbidic palladium nanopart... DOI: 10.5258/soton/d2749 Location: https://eprints.soton.ac.uk/481736/ Article: Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis
Name: Parlett, Christopher (2024). N2 adsorption data - Catalysts. University of Manchester. Dataset. Date: 2023-01-03 00:00:00 UTC Description: Underpinning data set for Impact of Porous Silica Nanosphere Architectures on the Catalytic Perf... DOI: 10.48420/24923019.v1 Location: https://figshare.manchester.ac.uk/articles/dataset/N2_adsorption_data_-_Catalysts/24923019/1 Article: Impact of Porous Silica Nanosphere Architectures on the Catalytic Performance of Supported Sulphonic Acid Sites for Fructose Dehydration to 5‐Hydroxymethylfurfural