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18 data objects found

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Name: A Multiscale Workflow for Modelling Ligand Complexes of Zinc Metalloproteins Date: 2021-11-03 00:00:00 UTC Description: Representative MD trajectories, topologies and input files for the protein:ligand complexes pres... DOI: 10.5523/bris.10p78zgsappbz226bzrdagabq9 Location: https://data.bris.ac.uk/data/dataset/10p78zgsappbz226bzrdagabq9 Article: Multiscale Workflow for Modeling Ligand Complexes of Zinc Metalloproteins
Name: Biomass HDO Catalysts Innovation from Atomistic Activity Predictors – data Date: 2020-04-01 00:00:00 UTC Description: This dataset was produced un course of a density functional theory (DFT) study exploring the rel... DOI: 10.17035/D.2020.0104938086 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/104938086?auxfun=&lang=en_GB Article: Biomass hydrodeoxygenation catalysts innovation from atomistic activity predictors
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
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: Electrocatalytic Site Activity Enhancement via Orbital Overlap in A2MnRuO7 (A = Dy3+, Ho3+, Er3+) Pyrochlore Nanostructures Date: 2021-01-07 00:00:00 UTC Description: This data folder corresponds to the study of the electrochemical behavior of A2MnRuO7 (A = Dy, H... DOI: Location: https://data.bris.ac.uk/datasets/2ziu8eflfw7zv25mc8j4h80jfl/2ziu8eflfw7zv25mc8j4h80jfl.zip Article: Electrocatalytic Site Activity Enhancement via Orbital Overlap in A2MnRuO7 (A = Dy3+, Ho3+, and Er3+) Pyrochlore Nanostructures
Name: Evolution of dynamical networks enhances catalysis in a designer enzyme Date: 2021-06-23 00:00:00 UTC Description: Data related to: "Evolution of dynamical networks enhances catalysis in a designer enzyme". H. A... DOI: 10.5523/bris.l6hm9j11yil92bh9rvh27i7ge Location: https://data.bris.ac.uk/data/dataset/l6hm9j11yil92bh9rvh27i7ge Article: Evolution of dynamical networks enhances catalysis in a designer enzyme
Name: H2 production by the photocatalytic reforming of cellulose and raw biomass using Ni, Pd, Pt and Au on titania Date: 2016-07-01 00:00:00 UTC Description: A method has been developed for sustainable hydrogen production using sunlight and biomass. It i... DOI: 10.17035/D.2016.0011488532 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/11488532?auxfun=&lang=en_GB Article: H2 production by the photocatalytic reforming of cellulose and raw biomass using Ni, Pd, Pt and Au on titania
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
Name: Identification of C2-C5 products from CO2 hydrogenation over PdZn/TiO2-ZSM-5 hybrid catalysts - data Date: 2019-06-01 00:00:00 UTC Description: A PdZn/TiO2 methanol catalysts was physically mixed with different ZSM-5 zeolites with different... DOI: 10.17035/D.2021.0129194354 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/129194354?auxfun=&lang=en_GB Article: Identification of C2–C5 products from CO2 hydrogenation over PdZn/TiO2–ZSM-5 hybrid catalysts
Name: Iron Negishi mechanistic NatCat 2018 Date: 2018-12-31 00:00:00 UTC Description: Data supporting Nature Catalysis paper DOI: 10.5523/BRIS.1KP2F62X3KLB02MFZ2QYMCMXMX Location: https://data.bris.ac.uk/data/dataset/1kp2f62x3klb02mfz2qymcmxmx/ Article: The highly surprising behaviour of diphosphine ligands in iron-catalysed Negishi cross-coupling