1 to 10 of 93 Results
Jun 11, 2024 - Molecular Simulation
Hansen, Niels; Markthaler, Daniel, 2024, "Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis", https://doi.org/10.18419/darus-4135, DaRUS, V1
This data set contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and dou... |
Jun 6, 2024 - PN 1-8
Stärk, Philipp; Schlaich, Alexander, 2024, "Supporting Information: Chemical Potential Differences in Nanoscopic Teflon/Kapton Capillaries", https://doi.org/10.18419/darus-3149, DaRUS, V1
This is the repository holding the supporting information for atomistic Molecular Dynamics Simulations of Teflon/Kapton capillaries. Here we list the simulation input scripts as well as analysis scripts. See the README file for more information. |
May 29, 2024 - 3rd Physics Institute
Liu, Di, 2024, "Data for: The silicon vacancy centers in SiC: determination of intrinsic spin dynamics for integrated quantum photonics", https://doi.org/10.18419/darus-4226, DaRUS, V1, UNF:6:T9zmgDKrhoWAtKZh6Xavew== [fileUNF]
Datasets are for reproducing the measured data points and simulated/calculated theory curves in the figures depicted in the main text and supplement. The abbreviations in the datasets correspond to the figure captions in the journal version to be published. The respective subpane... |
May 23, 2024 - Institute of Thermodynamics and Thermal Process Engineering
Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim, 2024, "Replication Data for: Transferable Anisotropic Mie Potential Force Field for Alkanediols", https://doi.org/10.18419/darus-3824, DaRUS, V1
Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for 1,2-ethanediol and 1,3-propanediol. The dataset includes input files and results for the OCCO and OCCC torsi... |
May 21, 2024 - I-07: Grid refinement methods for the Navier-Stokes equations
Lipp, Melanie, 2024, "Data for: Capturing local details in fluid-flow simulations: options, challenges and applications using marker-and-cell schemes", https://doi.org/10.18419/darus-4183, DaRUS, V1, UNF:6:QcsEz1/bUSYNlCnGc1KRxw== [fileUNF]
This dataset contains the data in the journal paper "Capturing local details in fluid-flow simulations: options, challenges and applications using marker-and-cell schemes" of Melanie Lipp, Martin Schneider and Rainer Helmig. Particularly, Fig. 5a plots the absolute values of colu... |
Steigerwald, Jonas; Schubert, Stefan, 2024, "Experimental and Numerical Data for: "Micro-PIV study on the influence of viscosity on the dynamics of droplet impact onto a thin film"", https://doi.org/10.18419/darus-3887, DaRUS, V1
Data sets of the article "Micro-PIV study on the influence of viscosity on the dynamics of droplet impact onto a thin film". The article focuses on the evolution of the radial velocity within the crown crater formed during droplet impact onto a thin liquid film. Using four differ... |
Apr 23, 2024 - Simulation input scripts to study Transport of Water In Soft confinemenT (TWIST)
Schlaich, Alexander, 2024, "Replication Data for: Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials", https://doi.org/10.18419/darus-3966, DaRUS, V1
Simulation input scripts used for "Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials" The folders the corresponding simulation and analysis files to setup the simulation systems (SETUP), perform the GCMC/MD simulations (ISOTHER... |
Apr 2, 2024 - 3rd Physics Institute
Körber, Jonathan; Heiler, Jonah, 2024, "Replication Data for "Spectral stability of V2-centres in sub-micron 4H-SiC membranes"", https://doi.org/10.18419/darus-3982, DaRUS, V1, UNF:6:47fN8IWW9lCmomcyi4yOOg== [fileUNF]
CSV data sets to reproduce all plots in the paper and the Supplementary Information |
Mar 25, 2024 - A01: Molecular detail in fluid simulations: Density Functional Theory within component and momentum balances
Bursik, Benjamin; Stierle, Rolf; Schlaich, Alexander; Rehner, Philipp; Gross, Joachim, 2024, "Additional Material: Viscosities of Inhomogeneous Systems from Generalized Entropy Scaling", https://doi.org/10.18419/darus-3769, DaRUS, V1
This data set contains data of three categories: 1) LAMMPS input files (.lammps), postprocessing python script (.py) and density and velocity profiles (.dat) from NEMD. 2) DFT three-dimensional density profiles (.npy) for all systems. 3) Jupyter notebooks (.ipynb) for the calcula... |
Mar 11, 2024 - Institute for Theoretical Physics IV
Speck, Thomas; Papanikolaou, Nikos, 2024, "Supplementary material for `Dynamic renormalization of scalar active field theories`", https://doi.org/10.18419/darus-4073, DaRUS, V1
The following folders have Jupyter notebook files that are used to obtain the results we present in Section I.1, I.2, III.B, III.C, IV.A and IV.B and Appendix C and D and Figures 9, 10, 11, 13. To calculate the graphical corrections we extensively use the Python package ``restflo... |
