71 to 80 of 196 Results
May 3, 2021 - SFB 1333 B3 - Laschat group, IOC
Schulz, Finn; Deimling, Max, 2021, "Replication data for: "Phase behaviour of alkynyl-terminated bicyclo[3.3.0]octa-1,4-diene ligands: a serendipitous discovery of novel calamitic liquid crystals"", https://doi.org/10.18419/DARUS-1809, DaRUS, V1
This dataset includes NMR, POM images (polarized optical microscopy), DSC data (differential scanning calorimetry), WAXS data (wide angle x-ray scattering) and SAXS data (small angle x-ray scattering) of all compounds in this publication. The data is structured according to figures and schemes in the research article. |
May 3, 2021 - SFB 1333 B3 - Laschat group, IOC
Deimling, Max, 2021, "Replication data of B3 group for: "Hierarchical Silica Inverse Opals as a Catalyst Support for Asymmetric Molecular Heterogeneous Catalysis with Chiral Rh‐diene Complexes"", https://doi.org/10.18419/DARUS-1810, DaRUS, V1
This dataset contains NMR and HPLC (high performance liquid chromotagraphy) data of all shown compounds. Data from collaborating groups can be found in a seperate data set. The data is structured according to figures and schemes in the research article. |
Yang, Jie; Kondrat, Svyatoslav; Lian, Cheng; Liu, Honglai; Schlaich, Alexander; Holm, Christian, 2023, "Replication Data for: Solvent Effects on Structure and Screening in Confined Electrolytes", https://doi.org/10.18419/DARUS-3743, DaRUS, V1, UNF:6:KtlgApor9/WXUtTKp63TBw== [fileUNF]
This is the repository holding the data and python scripts we used for creating the corresponding figures in the publication. Tabular files include the ion and solvent (for solvent-explicit simulations) densiies for a hard-sphere primitive electrolyte model confined between two charged hard walls determined via classical density functional theory l... |
Nov 12, 2024 - SFB 1333 B3 - Laschat group, IOC
Stöckl, Yannick, 2024, "Replication data of B3 group for: “Chirality Transfer of Stereogenic Boron Centers Enabled by a SN2 Type Mechanism”", https://doi.org/10.18419/DARUS-4071, DaRUS, V1
In this dataset all HPLC (high performance liquid chromatography) chromatograms and NMR spectra of O,N- and C,N-chelates, intermediates, ate-complexes and borates of the SN2-type addition can be found. Data from collaborating groups can be found in a seperate data set. The NMR spectra is structured according to the chapters of the research article... |
Aug 3, 2023 - SFB 1333 - Naumann group, IPOC-MSF
Markus, Felix; Vogler, Charlotte; Bruckner, Johanna R.; Naumann, Stefan, 2023, "Data for "Ordered Mesoporous Carbons via Self-Assembly of Tailored Block Copolyethers for Pore Size-Dependent Applications"", https://doi.org/10.18419/DARUS-1827, DaRUS, V1
Data for "Ordered Mesoporous Carbons via Self-Assembly of Tailored Block Copolyethers for Pore Size-Dependent Applications" is reported. The data is structured according to polymer sample identifiers in the research article and contains the following data types: NMR raw data, GPC (SEC) raw data, gas sorption (N2) data, SAXS raw data. The data is fu... |
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 publication. All calculations were performed in Turbomole via Chemshell and... |
Oct 31, 2023 - SFB 1333 C4 - Kästner group, ITheoC
Gugeler, Katrin; Kästner, Johannes, 2023, "Replication data of Kästner group for: "Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis"", https://doi.org/10.18419/DARUS-3561, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and files from the conformational sampling. Furthermore, the spreadsheet with the collected data and the figures with the visualizations of the structures are listed. All structures are named "geom_opt.xyz", all input-files "*.chm... |
Apr 14, 2021 - SFB 1333 C4 - Kästner group, ITheoC
Dietrich, Carolin; Schuldt, Robin; Born, Daniel; Solodenko, Helena; Schmitz, Guido; Kästner, Johannes, 2021, "Publication data for: "Evaporation and Fragmentation of Organic Molecules in Strong Electric Fields Simulated with DFT" - data from Kästner group", https://doi.org/10.18419/DARUS-1459, DaRUS, V1
All primary data files and processed data of the journal article from Kästner group. Turbomole input and output files for all calculations used in the paper, one directory per case. |
Jun 4, 2024 - SFB 1333 A7 - Sottmann group, IPC
Abitaev, Karina; Qawasmi, Yaseen; Atanasova, Petia; Dargel, Carina; Hellweg, Thomas; Sottmann, Thomas, 2024, "Data for 'Adjustable polystyrene nanoparticle templates for the production of mesoporous foams and ZnO inverse opals'", https://doi.org/10.18419/DARUS-1318, DaRUS, V1, UNF:6:/IY2+trZ//ZuAD6JQ/aUHQ== [fileUNF]
All processed data files of the journal article "Adjustable polystyrene nanoparticle templates for the production of mesoporous foams and ZnO inverse opals" from the Sottmann group. |
May 3, 2021 - SFB 1333 B3 - Laschat group, IOC
Deimling, Max; Kirchhof, Manuel, 2021, "Catalysis Data and NMR Characterization of all Compounds for "Asymmetric Catalysis in Liquid Confinement: Probing the Performance of Novel Chiral Rhodium-Diene Complexes in Microemulsions and Conventional Solvents"", https://doi.org/10.18419/DARUS-1426, 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 dependent kinetics in dioxane and in the microemulsion (Kinetiken) are listed. |
