1 to 10 of 22 Results
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... |
Oct 21, 2022 - C-X2
Hommel, Johannes; Gehring, Luca, 2022, "Enzymatically induced carbonate precipitation and its effect on capillary pressure-saturation relations of porous media - column samples", https://doi.org/10.18419/darus-1713, DaRUS, V1, UNF:6:vBpJde3Meqz5+FeRU6TReA== [fileUNF]
This data set includes processed image data from three experiments on enzymatically induced carbonate precipitation ( further named low-, medium-, and high-mineralization or column 10, column 3, and column 4, respectively). Related data sets with the CT data this data set is base... |
Saini, Harnoor, 2022, "User-material for: "A biophysically guided constitutive law of the musculotendon-complex: modelling and numerical implementation in Abaqus"", https://doi.org/10.18419/darus-2229, DaRUS, V1
Background and Objective: Many biomedical, clinical, and industrial applications may benefit from musculoskeletal simulations. Three-dimensional macroscopic muscle models (3D models) can more accurately represent muscle architecture than their 1D (line-segment) counterparts. Neve... |
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... |
Fleck, Maximilian; Markthaler, Daniel; Stankiewicz, Bartosz; Hansen, Niels, 2022, "Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction'", https://doi.org/10.18419/darus-2132, DaRUS, V1, UNF:6:8wyFNcxoOTcKA+4ZpSWLAg== [fileUNF]
Supplementary material for 'Exploring the Effect of Enhanced Sampling on Protein Stability Prediction' containing files to (re-)execute GROMACS simulations performed during the mutation study. This dataset contains simulation input files in GROMACS format accompanying the mention... |
Apr 26, 2022 - Institute of Thermodynamics and Thermal Process Engineering
Kessler, Christopher; Schuldt, Robin; Emmerling, Sebastian; Lotsch, Bettina; Kästner, Johannes; Gross, Joachim; Hansen, Niels, 2022, "Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'", https://doi.org/10.18419/darus-2308, DaRUS, V1, UNF:6:ifmtNZEZHi+MkSvB5rd1dw== [fileUNF]
This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). All Data is presented in a jupyter notebook and for a fast overview without executing the notebook also as pdf-file. Furthermore the dataset... |
Mar 22, 2022 - SFB 1333 C4 - Kästner group, ITheoC
Gugeler, Katrin; Kästner, Johannes, 2022, "Replication data of C4 group for: "Interplay of Polarity and Confinement in Asymmetric Catalysis with Chiral Rh Diene Complexes in Microemulsions"", https://doi.org/10.18419/darus-2228, DaRUS, V1
In this dataset, all simulation data are listed. That includes all geometry optimizations, single-point calculations, and IBO calculations. Furthermore, thermal corrections for the calculation of the equilibrium constants are listed. Additionally, the spreadsheet with the collect... |
Mar 9, 2022 - Molecular Simulation
Kraus, Hamzeh; Hansen, Niels, 2022, "Supplementary material for 'An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica'", https://doi.org/10.18419/darus-2154, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter files are provided for all simulations conducted within the paper. The simulation is divided into three steps, an energy-minimizati... |
Lee, Eunsang, 2022, "Data for: Suppressing the rebound of impacting droplets from solvophobic surfaces by polymer additives: polymer adsorption and molecular mechanisms", https://doi.org/10.18419/darus-2235, DaRUS, V1
This tutorial is for Multi-body dissipative particle dynamics simulations of droplets of dilute polymer solution on a solvophobic surface for different droplet sizes, impact velocities and polymer-solvent attraction strengths. The simulations are performed using the self-written... |
Lee, Eunsang, 2022, "Rebound suppression by small amount of polymer additives: Slow hopping mechanism", https://doi.org/10.18419/darus-2234, DaRUS, V1
This tutorial is for Multi-body dissipative particle dynamics simulations of droplets of dilute polymer solution on a solvophobic surface. The simulations are performed using the self-written software DropDPD. A detailed instruction can be found in the file documentation.pdf. |
