Data Generation: Analysis
Publication Year: 2023
Funding Information Identifier: 358283783 - SFB 1333
Data Generation: Simulation
1 to 7 of 7 Results
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... |
Oct 19, 2023 - SFB 1333 A3 - Schlaich group, ICP
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 c... |
Sep 21, 2023 - Molecular Simulation
Kraus, Hamzeh; Högler, Marc; Hansen, Niels, 2023, "Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'", https://doi.org/10.18419/darus-3067, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for bulk phase simulations as well as for pore simulations with 14 different compounds. The pore simulations are... |
Sep 6, 2023 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Elser, Iris; Schowner, Roman; Stöhr, Laura; Herz, Katharina; Benedikter, Mathis; Sen, Suman; Frey, Wolfgang; Wang, Dongren; Buchmeiser, Michael, 2023, "Replication data of Buchmeiser group for: "Isomers of Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-3685, DaRUS, V1
All primary data files related to the publication. Procedures, recation conditions and used analytical equipment is discussed in detail in the experimental section or the supporting information of the paper. Novel complexes were examined via nuclear magnetic resonance (NMR) spect... |
Aug 2, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF
Maschita, Johannes; Banerjee, Tanmnay; Lotsch, Bettina V., 2023, "Replication data of Lotsch group for: "Direct and Linker-Exchange Alcohol-Assisted Hydrothermal Synthesis of Imide-Linked Covalent Organic Frameworks"", https://doi.org/10.18419/darus-2777, DaRUS, V1, UNF:6:JpoGE3mNSdR4fNCRgNQIxQ== [fileUNF]
Covalent organic frameworks (COFs) are an extensively studied class of porous materials, which distinguish themselves from other porous polymers in their crystallinity and high degree of modularity, enabling a wide range of applications. However, the established synthetic protoco... |
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. |
Jul 18, 2023 - SFB 1333 A3 - Lotsch group, MPI-FKF
Trenker, Stefan; Grunenberg, Lars; Banerjee, Tanmay; Savasci, Gökcen; Poller, Laura M.; Muggli, Katharina I. M.; Haase, Frederik; Ochsenfeld, Christian; Lotsch, Bettina, 2023, "Replication Data for: "A flavin-inspired covalent organic framework for photocatalytic alcohol oxidation"", https://doi.org/10.18419/darus-2244, DaRUS, V1
Covalent organic frameworks (COFs) offer a number of key properties that predestine them to be used as heterogeneous photocatalysts, including intrinsic porosity, long-range order, and light absorption. Since COFs can be constructed from a practically unlimited library of organic... |