1 to 10 of 346 Results
Jun 17, 2025 - Institute for Materials Science
Ikeda, Yuji; Körmann, Fritz, 2025, "Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study", https://doi.org/10.18419/DARUS-5117, DaRUS, V1
Data for the Publication Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study The dataset contains the DFT data (VASP OUTCARs) that can reproduce the results. The following systems are included: N2 molecule CrMnFeCoNi without interstitial N CrMnFeCoNi with N at the octahedral and the tetrahedral interst... |
Jeltsch, Albert; Schnee, Philipp, 2025, "MD Simulations with PRDM9", https://doi.org/10.18419/DARUS-4567, DaRUS, V2
This data collection contains additional data related to Graf et al.: "Investigation and design of the dual specificity of the PRDM9 protein lysine methyltransferase". This includes: Modelled structures of PRDM9 bound to different peptides Source data of the results of the MD analysis MD simulations codes and analysis scripts |
May 19, 2025 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Bhattacharya, Somnath; Atwi, Boshra; Kundu, Koushani; Frey, Wolfgang; Buchmeiser, Michael, 2025, "Replication data of Buchmeiser group for: Chromium(II)/(III) Complexes Bearing Phosphino-N-Heterocyclic Carbene and N-Chelating N-Heterocyclic Carbene Ligands and Their Use in Ethylene Oligomerization", https://doi.org/10.18419/DARUS-5053, DaRUS, V1
All primary data files associated with this publication, experimental procedures, reaction conditions and used analytical equipment can be found in detail in the experimental section or in the supporting information of the paper. Synthesized ligands (L1-L4) and and polymers (PEs) were characterized via nuclear magnetic resonance (NMR) spectroscopy... |
May 19, 2025 - SFB 1333 B3 - Laschat group, IOC
Noor, Sadia, 2025, "Replication data of A8 group for "Linker-Cluster Cooperativity in Confinement of Proline-Functionalized Zr-Based Metal-Organic Frameworks and its Effect on the Organocatalytic Aldol Reaction"", https://doi.org/10.18419/DARUS-5045, DaRUS, V1
In this study the combined theoretical and experimental approach Zr-UiO-67-MOFs with ortho-N-acylproline-functionalized biphenyl-dicarboxylate linkers were prepared and compared with the corresponding MOFs with regioisomeric meta-linkers is reported. All primary data files of measurements and processed data of the journal article mentioned under re... |
May 14, 2025 - SFB 1333 A3 - Lotsch group, MPI-FKF
Hosseini Yazdeli, Seyed Pouya; Rodríguez-Camargo, Andrés; Jiang, Yiqun; Zhang, Siyuan; Scheu, Christina; Yao, Liang; Lotsch, Bettina V.; Tschulik, Kristina, 2025, "Replication data for: "Shedding Light on the Active Species in a Cobalt-Based Covalent Organic Framework for the Electrochemical Oxygen Evolution Reaction"", https://doi.org/10.18419/DARUS-4835, DaRUS, V1
All primary and processed data of the journal article can be found here. The data is structured according to analytical techniques. The material measured is described in a file name. The dataset includes only experimental data and no simulational data. The measurement methods are described in the SI of the journal article. The data can be used to r... |
May 14, 2025 - SFB 1333 A3 - Lotsch group, MPI-FKF
Rodríguez-Camargo, Andrés; Terban, Maxwell; Paetsch, Martina; Rico, Elio; Graf, Daniel; Hirpara, Radhika; Duppel, Viola; Moudrakovski, Igor; Etter, Martin; Guijarro, Néstor; Ochsenfeld, Christian; Dinnebier, Robert; Yao, Liang, 2025, "Replication data for: Cyclopalladation of a Covalent Organic Framework for Near-Infrared Light-Driven Photocatalytic Hydrogen Peroxide Production", https://doi.org/10.18419/DARUS-4626, DaRUS, V1
All primary and processed data of the journal article can be found here. The data is structured according to analytical techniques. The material measured is described in a file name. The dataset includes only experimental data and no simulational data. The measurement methods are described in the SI of the journal article. The data can be used to r... |
Apr 23, 2025 - SFB 1333 - Pluhackova Group, SimTech
Kolin, Sofia; Pluhackova, Kristyna, 2025, "Supplementary Information to "Linker-Cluster Cooperativity in Confinement of Proline- Functionalized Zr-Based Metal-Organic Frameworks and its Effect on the Organocatalytic Aldol Reaction"", https://doi.org/10.18419/DARUS-4834, DaRUS, V1
Files and structures for performing all-atom molecular dynamics simulations of UiO-67 and UiO-67-based structures filled with Methanol and reactant and product molecules. |
Apr 16, 2025 - PN 3-11
Pluhackova, Kristyna; Pfaendner, Christian; Unger, Benjamin; Korn, Viktoria Helena, 2025, "Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning", https://doi.org/10.18419/DARUS-4134, DaRUS, V1
The simulation files, molecule topologies, and analysis workflows required to generate the results of our paper 'ART-SM: Boosting Fragment-Based Backmapping by Machine Learning' published in J. Chem. Theory Comput.. In details: simulations.tar.gz: Contains the pdb (molecular structure), xtc (trajectory), mdp (MD parameters), itp (topology), and top... |
Apr 14, 2025 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Altus, Kristof; Shi, Yiping; Probst, Patrick; Heaton, Jack Harry; Gyton, Matthew; Lari, Leonardo; Buchmeiser, Michael; Dyer, Philip; Weller, Andrew, 2025, "Replication data of Buchmeiser group for: "Room Temperature Ethene to Propene (ETP) Tandem Catalysis using Single Crystalline Solid-State Molecular Pre-Catalysts"", https://doi.org/10.18419/DARUS-4762, DaRUS, V1, UNF:6:HJDnGFkI2XGMd/er6VApXQ== [fileUNF]
NMR data for the complex 3[BArF4] from the paper as well as a cross metathesis product are reported, as this was our share of the paper. all data are deposited as csv and therefore should be machine readable. |
Apr 4, 2025 - Visualisierungsinstitut der Universität Stuttgart
Rau, Tobias, 2025, "Figures of "Traversing Dual Realities: Investigating Techniques for Transitioning 3D Objects between Desktop and Augmented Reality Environments"", https://doi.org/10.18419/DARUS-4755, DaRUS, V1
Here we provide access to the images used in our paper "Traversing Dual Realities: Investigating Techniques for Transitioning 3D Objects between Desktop and Augmented Reality Environments". The figures describe the proposed interaction techniques, a simplified transition pipeline, a schematic study setup, and show the results of the technique study... |
