All primary data files of published research from CRC 1333, e.g. from journal articles.
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101 to 110 of 185 Results
Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"
Mar 22, 2022 - SFB 1333 C4 - Kästner group, ITheoC
Gugeler, Katrin; Kästner, Johannes, 2022, "Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"", https://doi.org/10.18419/DARUS-2228, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for the calculation of the equilibrium constants are listed. Additionally, the spreadsheet with the collected data and the figures with the visualizations of the IBOs are listed...
Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"
Mar 22, 2022 - SFB 1333 C4 - Kästner group, ITheoC
Gugeler, Katrin; Kästner, Johannes, 2022, "Replication data of Kästner group for: "Tungsten Sulfido Alkylidene and Cationic Tungsten Sulfido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/DARUS-2325, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations including population analysis (Natural population analysis, Hirshfeld population analysis, CM5 population analysis). Additionally, the spreadsheet with the calculations of the partial charges of the fragments is listed.
Publication data for: "Confinement and surface sites control methanol adsorbate stability on MFI zeolites, SBA-15, and a silica-supported heteropoly acid" - data from C1 group
Mar 21, 2022 - SFB 1333 C1 - Dyballa group, ITC
Li, Zheng, 2022, "Publication data for: "Confinement and surface sites control methanol adsorbate stability on MFI zeolites, SBA-15, and a silica-supported heteropoly acid" - data from C1 group", https://doi.org/10.18419/DARUS-2691, DaRUS, V1, UNF:6:rP/E6YyqURL4Edf0ULJOaQ== [fileUNF]
All primary data files and processed data of the journal article from C1 group. Containing MAS NMR and IR data. NMR data (.dx-file) can be opened with Topspin.
Publication data for: "The alumination mechanism of porous silica materials and properties of derived ion exchangers and acid catalysts"
Mar 21, 2022 - SFB 1333 C1 - Dyballa group, ITC
Li, Zheng, 2022, "Publication data for: "The alumination mechanism of porous silica materials and properties of derived ion exchangers and acid catalysts"", https://doi.org/10.18419/DARUS-2689, DaRUS, V1
All primary data files and processed data of the journal article "The alumination mechanism of porous silica materials and properties of derived ion exchangers and acid catalysts" from C1 group. Containing MAS NMR, ICP-OES, N2 physisorption data. The NMR data (.dx-file) can be opened with TopSpin software
Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'
Mar 9, 2022 - Molecular Simulation
Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'", https://doi.org/10.18419/DARUS-2154, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run. Provid...
Replication data of B3 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"
Feb 21, 2022 - SFB 1333 B3 - Laschat group, IOC
Kirchhof, Manuel, 2022, "Replication data of B3 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"", https://doi.org/10.18419/DARUS-2210, DaRUS, V1
In this dataset HPLC (high performance liquid chromatography) chromatograms of the products of the rhodium-catalyzed 1,2-addition and NMR spectra of all prepared ligands, catalysts and catalysis products (NMR) are included. Furthermore, the NMR data of temperature and solvent dependent kinetics in dioxane and in microemulsions (Kinetiken) are liste...
Rh(I)/(III)-N-Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio- and Stereoselectivity in the Hydrosilylation of Alkynes
Rh(I)/(III)-N-Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio- and Stereoselectivity in the Hydrosilylation of Alkynes
Feb 7, 2022 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Panyam, Pradeep Kumar Reddy; Atwi, Boshra; Ziegler, Felix; Frey, Wolfgang; Nowakowski, Michal; Bauer, Matthias; Buchmeiser, Michael, 2022, "Rh(I)/(III)-N-Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio- and Stereoselectivity in the Hydrosilylation of Alkynes", https://doi.org/10.18419/DARUS-2473, DaRUS, V1
Novel Rh(III) pentamethylcyclopentadienyl and Rh(I) complexes containing chelating N-heterocyclic carbenes have been prepared and used in the hydrosilylation of 1-alkynes. Selected catalysts were immobilized within the mesopores of SBA-15. The confinement effects either provided by the ligands or the mesoporous support have been studied and allow f...
Replication data for: "Influence of the Template Removal Method on the Mechanical Stability of SBA-15"
Jan 28, 2022 - SFB 1333 A4 - Traa group, ITC
Beurer, Ann-Katrin, 2022, "Replication data for: "Influence of the Template Removal Method on the Mechanical Stability of SBA-15"", https://doi.org/10.18419/DARUS-2268, DaRUS, V1
The manuscript describes the influence of the template removal method on the mechanical stability of SBA-15. First, the mechanical stability of calcined SBA-15 was investigated similar to known procedures from literature. The results of the literature were reproduced and confirmed. The main part of the manuscript deals with the mechanical stability...
Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'
Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'
Jan 11, 2022 - Molecular Simulation
Kraus, Hamzeh; Rybka, Julia; Hansen, Niels, 2022, "Supplementary material for 'Computational study of confinement effects in molecular heterogeneous catalysis'", https://doi.org/10.18419/DARUS-488, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology and simulation parameter-files are provided for six simulations - two pore sizes of 9nm and 6nm, each with simulations of pure substrate, pure product and a mixture of both, each with benzene as solute. Both pore-sizes are func...
Replication data of Buchmeiser group for: "Predicting Catalytic Activity from 13CCH Alkylidene Chemical Shift in Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes"
Dec 22, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Musso, Janis; Schowner, Roman; Falivene, Laura; Cavallo, Luigi; Buchmeiser, Michael, 2021, "Replication data of Buchmeiser group for: "Predicting Catalytic Activity from 13CCH Alkylidene Chemical Shift in Cationic Tungsten Oxo Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/DARUS-2313, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from Buchmeiser group can be found here. Novel cationic tungsten oxo alkylidene NHC complexes have been synthesized and characterized. Their catalytic activity in the homo and cross metathesis of unfunctionalized olefins was extensi...
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