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Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Sep 21, 2023 - Molecular Simulation
Kraus, Hamzeh; Högler, Marc; Hansen, Niels, 2023, "Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'", https://doi.org/10.18419/darus-3067, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for bulk phase simulations as well as for pore simulations with 14 different compounds. The pore simulations are...
Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"
Aug 11, 2023 - SFB 1333 C4 - Kästner group, ITheoC
Gugeler, Katrin; Kästner, Johannes, 2023, "Replication Data of Kästner group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"", https://doi.org/10.18419/darus-3310, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the spreadsheet with the collected data is listed. The folders are named similar to the nomenclature in the public...
Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"
Aug 7, 2023 - SFB 1333 C4 - Kästner group, ITheoC
Klostermann, Sina V.; Kästner, Johannes, 2023, "Replication data of C4 group for: "Oxo-Bridged Zr dimers as well-defined models of oxygen vacancies on ZrO2"", https://doi.org/10.18419/darus-3259, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations. The folders are named according to the nomenclature in the publication. The Geometry Optimizations can be found in the folders "Opt" and the Single-point energ...
Replication data of Lotsch group for: "Direct and Linker-Exchange Alcohol-Assisted Hydrothermal Synthesis of Imide-Linked Covalent Organic Frameworks"
Aug 2, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF
Maschita, Johannes; Banerjee, Tanmnay; Lotsch, Bettina V., 2023, "Replication data of Lotsch group for: "Direct and Linker-Exchange Alcohol-Assisted Hydrothermal Synthesis of Imide-Linked Covalent Organic Frameworks"", https://doi.org/10.18419/darus-2777, DaRUS, V1, UNF:6:JpoGE3mNSdR4fNCRgNQIxQ== [fileUNF]
Covalent organic frameworks (COFs) are an extensively studied class of porous materials, which distinguish themselves from other porous polymers in their crystallinity and high degree of modularity, enabling a wide range of applications. However, the established synthetic protoco...
Replication data for: "Cationic molybdenum oxo alkylidenes stabilized by N-heterocyclic carbenes: from molecular systems to efficient supported metathesis catalysts"
Jul 13, 2022 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Musso, Janis; Silva, Jordan De Jesus; Benedikter, Mathis; Groos, Jonas; Frey, Wolfgang; Coperet, Christophe; Buchmeiser, Michael, 2022, "Replication data for: "Cationic molybdenum oxo alkylidenes stabilized by N-heterocyclic carbenes: from molecular systems to efficient supported metathesis catalysts"", https://doi.org/10.18419/darus-3013, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from the Buchmeiser group and the Copéret gropup can be found here. The data consist of: *Processed (mestrenova) and unprocessed (fid-files) NMR spectra of molecu...
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