All primary data files of published research from CRC 1333, e.g. from journal articles.
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51 to 60 of 132 Results
Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems
May 26, 2023 - Materials Design
Gubaev, Konstantin; Zaverkin, Viktor; Srinivasan, Prashanth; Duff, Andrew; Kästner, Johannes; Grabowski, Blazej, 2023, "Data for: Performance of two complementary machine-learned potentials in modelling chemically complex systems", https://doi.org/10.18419/darus-3516, DaRUS, V1
Data for the publication "Performance of two complementary machine-learned potentials in modelling chemically complex systems", npj. Comp. Mat. This data set contains the datasets of structures in cfg and npz formats INCAR file which was used for VASP calculations python script f...
Replication data for: "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials using physisorption, SAXS measurements and transmission electron microscopy"
Apr 26, 2023 - SFB 1333 A4 - Bruckner group
Beurer, Ann-Katrin; Dieterich, Sonja; Solodenko, Helena; Kaya, Elif; Merdanoǧlu, Naǧme; Schmitz, Guido; Traa, Yvonne; Bruckner, Johanna R., 2023, "Replication data for: "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials using physisorption, SAXS measurements and transmission electron microscopy"", https://doi.org/10.18419/darus-3348, DaRUS, V1
All primary data files of measurements and processed data of the journal article "Comparative study of lattice parameter and pore size of ordered mesoporous silica materials using physisorption, SAXS measurements and transmission electron microscopy", are deposited. File types wh...
Replication data of Dyballa group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‐based NMR Probe Molecules"
Jan 19, 2023 - SFB 1333 C1 - Dyballa group, ITC
Rieg, Carolin; Dyballa, Michael, 2023, "Replication data of Dyballa 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-3306, DaRUS, V1
Solid-state NMR data of the journal article mentioned under related publications from the Dyballa group can be found here. Data from collaborating groups (A2, A4, B3, C4) can be found in separate data sets.
Data of B3 group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"
Data of B3 group for: "Determination of Accessibility and Spatial Distribution of Chiral Rh Diene Complexes Immobilized on SBA-15 via Phosphine‑based NMR Probe Molecules"
Dec 13, 2022 - SFB 1333 B3 - Laschat group, IOC
Kirchhof, Manuel, 2022, "Data of B3 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-3272, 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 catalysts and catalysis products (NMR) are included. The described 1,2-addition product is an N-tosyl amide which was...
Publication data of Dyballa group for: "Introducing a Novel Method for Probing Accessibility, Local Environment and Spatial Distribution of Oxidative Sites on Solid Catalysts using Trimethylphosphine"
Publication data of Dyballa group for: "Introducing a Novel Method for Probing Accessibility, Local Environment and Spatial Distribution of Oxidative Sites on Solid Catalysts using Trimethylphosphine"
Aug 27, 2022 - SFB 1333 C1 - Dyballa group, ITC
Rieg, Carolin; Dittmann, Daniel; Li, Zheng; Kurtz, Alan; Kaya, Elif; Peters, Stefan; Kunkel, Benny; Parlinska-Wojtan, Magdalena; Wohlrab, Sebastian; Abdel-Mageed, Ali; Dyballa, Michael, 2022, "Publication data of Dyballa group for: "Introducing a Novel Method for Probing Accessibility, Local Environment and Spatial Distribution of Oxidative Sites on Solid Catalysts using Trimethylphosphine"", https://doi.org/10.18419/darus-2992, DaRUS, V1
Primary data files of measurements and processed data of the journal article mentioned under related publications from Dyballa group can be found here. This comprises MAS-NMR, ICP-OES, N2-Physisorption (Brunauer-Emmett-Teller method; BET), XRD, and STEM data. The STEM images are...
Publication data for: "Hydronium Ion and Water Complexes vs. Methanol on Solid Catalyst Surfaces: How Confinement Determines Stability and Reactivity - data from C1 - Dyballa group"
Publication data for: "Hydronium Ion and Water Complexes vs. Methanol on Solid Catalyst Surfaces: How Confinement Determines Stability and Reactivity - data from C1 - Dyballa group"
Jul 25, 2022 - SFB 1333 C1 - Dyballa group, ITC
Li, Zheng, 2022, "Publication data for: "Hydronium Ion and Water Complexes vs. Methanol on Solid Catalyst Surfaces: How Confinement Determines Stability and Reactivity - data from C1 - Dyballa group"", https://doi.org/10.18419/darus-3058, DaRUS, V1
All primary data files and processed data of the journal article from C1 - Dyballa group. Containing MAS NMR, N2 physisorption and XRD data. The NMR data (.dx file) can be opened with topspin software.
Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"
Jul 20, 2022 - SFB 1333 C6 - Holm group, ICP
Tischler, Ingo; Holm, Christian; Schlaich, Alexander, 2022, "Publication data for: "The presence of a wall enhances the probability for ring-closing metathesis: insights from classical polymer theory and atomistic simulations - data from C6 group"", https://doi.org/10.18419/darus-1371, DaRUS, V1
All primary data files and processed data of the journal article from C6 group. It contains the simulation and analysis scripts, the ESPResSo commit and a patch to it, with which the data was produced.
Replication data of C6 group for: "A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems"
Jul 20, 2022 - SFB 1333 C6 - Holm group, ICP
Tischler, Ingo; Holm, Christian; Weeber, Rudolf; Kuron, Michael; Weik, Florian; Kaufmann, Robert, 2022, "Replication data of C6 group for: "A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems"", https://doi.org/10.18419/darus-2258, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from C6 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: text files...
Replication data of Bruckner group for: "Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores"
Jul 15, 2022 - SFB 1333 A4 - Bruckner group
Vogler, Charlotte; Naumann, Stefan; Bruckner, Johanna R., 2022, "Replication data of Bruckner group for: "Predictive design of ordered mesoporous silica with well-defined, ultra-large mesopores"", https://doi.org/10.18419/darus-2374, DaRUS, V1
All primary data files of measurements and processed data (GPC, 1H-NMR, deconvoluted SAXS, nitrogen physisorption) of the associated journal article can be found here. The data is structured according to sample type, i.e. polymer or ordered mesoporous silica, experiment type and...
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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