41 to 50 of 171 Results
Apr 15, 2021 - SFB 1333 A5 - Bill group, IMW
Atanasova, Petia, 2021, "Data from Bill group for: Adsorption of azide-functionalized thiol linkers on zinc oxide surfaces", https://doi.org/10.18419/DARUS-1401, DaRUS, V1, UNF:6:Gkrxs8W9Y398IppHixpFRg== [fileUNF]
Primary and processed data files obtained by the Bill group in relation to the figures appearing in the journal article and supporting information are included. Specifically, Atomic force microscopy (AFM) images of bare ZnO(101̄0) surface and ZnO surface immobilized with 3-azidopropyl thiol, X-ray photoelectron spectroscopy (XPS), proton nuclear ma... |
Dec 22, 2023 - SFB 1333 C6 - Holm group, ICP
Tischler, Ingo; Schlaich, Alexander; Holm, Christian, 2023, "Replication data of C6 group for: "Disentanglement of surface and confinement effects for diene metathesis in mesoporous confinement"", https://doi.org/10.18419/DARUS-3642, DaRUS, V1
The simulation scripts and the simulation 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: compressed (tar) text data files and python scripts. The structure within the tar file is a... |
Jul 19, 2023 - SFB 1333 A3 - Schlaich group, ICP
Jäger, Henrik, 2023, "Replication Data for: A screening of results on the decay length in concentrated electrolytes", https://doi.org/10.18419/DARUS-3551, DaRUS, V1
This is the repository holding the inputs for atomistic Molecular Dynamics Simulations of nano-confined mica slabs as well as the outputs for cDFT calculations. Also, scripts for input generation and all analysis tools used are See the README file for more information. |
Apr 14, 2021 - SFB 1333 C4 - Kästner group, ITheoC
Schwarz, Tim; Weikum, Erik; Meng, Kuan; Hadjixenophontos, Efi; Dietrich, Carolin; Kästner, Johannes; Stender, Patrick; Schmitz, Guido, 2021, "Publication data for: "Field evaporation and atom probe tomography of pure water tips" - data from Kästner group", https://doi.org/10.18419/DARUS-1462, DaRUS, V1
All primary data files and processed data of the journal article from Kästner group (DFT calculations). |
Apr 20, 2021 - SFB 1333 C4 - Kästner group, ITheoC
Gugeler, Katrin; Kästner, Johannes, 2021, "Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group", https://doi.org/10.18419/DARUS-1251, DaRUS, V1
This dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The file "complex_solvation.tgz" includes all calculations for the solvation of the dimeric complexes with water. That includes geometry optimizations. The file "1_4_addition.tgz" includes all calculations for the 1,4-addition... |
Feb 7, 2025 - SFB 1333 B3 - Laschat group, IOC
Kirchhof, Manuel, 2025, "Replication data of B3 group for "Diethylaluminium Chloride-Mediated Cycloaddition/Conjugate Reduction Sequence towards Imido-Substituted Norbornenes"", https://doi.org/10.18419/DARUS-4745, DaRUS, V1
A Et2AlCl-promoted sequential cycloaddition / conjugate hydrogenation of cyclopentadiene and 4-isopropyl-3-(3-phenylpropioloyl)oxazolidin-2-one resulting in the clean formation of the corresponding norbornene-oxazolidin-2-one is reported. All primary data files of measurements and processed data of the journal article mentioned under related public... |
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... |
