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103 data objects found

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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: chem202300228-sup-0001-misc_information.pdf Date: 2023-05-08 00:00:00 UTC Description: Supporting Information Matched Ligands for Small, Stable Colloidal Nanoparticles of Copper, Cupr... DOI: Location: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fchem.202300228&file=chem202300228-sup-0001-misc_information.pdf Article: Matched Ligands for Small, Stable Colloidal Nanoparticles of Copper, Cuprous Oxide and Cuprous Sulfide
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: Narupa 2 Protocol Date: 2022-04-25 00:00:00 UTC Description: The programs necessary for running a standalone simulation of trypsin and benzamidine in Narupa ... DOI: Location: https://gitlab.com/intangiblerealities/narupa-protocol 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: XPS and STM studies of the oxidation of hydrogen chloride at Cu(100) surfaces Date: 2019-01-01 00:00:00 UTC Description: XPS and STM studies of the oxidation of hydrogen chloride at Cu(100) surfaces. Data is organised... DOI: 10.17035/d.2015.100122 Location: https://research.cardiff.ac.uk/converis/portal/detail/Dataset/1572980 Article: XPS and STM studies of the oxidation of hydrogen chloride at Cu(100) surfaces
Name: Supporting Information  Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2015 Biomimetic Oxidation with Fe-ZSM-5 and H 2 O 2 ? Identification of an Active, Extra-Framework Binuclear Core and an Fe IIIOOH Intermediate with Resonance- Enhanced Raman Spectroscopy Date: 2014-12-30 00:00:00 UTC Description: miscellaneous information DOI: Location: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fcctc.201402642&file=cctc_201402642_sm_miscellaneous_information.pdf Article: Biomimetic Oxidation with Fe‐ZSM‐5 and H<sub>2</sub>O<sub>2</sub>? Identification of an Active, Extra‐Framework Binuclear Core and an Fe<sup>III</sup>OOH Intermediate with Resonance‐Enhanced Raman Spectroscopy
Name: ChemCatChem Supporting Information Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis Date: 2023-09-07 00:00:00 UTC Description: Supporting Information DOI: Location: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fcctc.202300870&file=cctc202300870-sup-0001-misc_information.pdf Article: Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis
Name: ChemPlusChem Supporting Information Impact of Porous Silica Nanosphere Architectures on the Catalytic Performance of Supported Sulphonic Acid Sites for Fructose Dehydration to 5-Hydroxymethylfurfural Date: 2023-10-05 00:00:00 UTC Description: Supporting Information DOI: Location: https://chemistry-europe.onlinelibrary.wiley.com/action/downloadSupplement?doi=10.1002%2Fcplu.202300413&file=cplu202300413-sup-0001-misc_information.pdf Article: Impact of Porous Silica Nanosphere Architectures on the Catalytic Performance of Supported Sulphonic Acid Sites for Fructose Dehydration to 5‐Hydroxymethylfurfural