1 to 10 of 17 Results
Nov 30, 2021 - SFB 1333 A1+B2 - Buchmeiser group, IPOC-MSF
Ziegler, Felix; Benedikter, Mathis; Wang, Dongren, 2021, "Replication data of Buchmeiser group for: "Confinement Effects for Efficient Macrocyclization Reactions with supported Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes"", https://doi.org/10.18419/darus-2248, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from Buchmeiser group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: qp... |
Nov 25, 2021 - Molecular Simulation
Markthaler, Daniel; Hansen, Niels, 2021, "Supplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'", https://doi.org/10.18419/darus-2104, DaRUS, V1
This dataset 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 doub... |
Huang, Doudou; Gagnon, Louis, 2021, "Data for: Relying on Dynamically Morphing Blades to Increase the Efficiency of a Cycloidal Rotor", https://doi.org/10.18419/darus-2191, DaRUS, V1
OpenFOAM simulation case files and results accompanying the article having the same title are included. The pressure, velocity and vorticity fields could be visualized by using Paraview. The simulation of the last rotor revolution of each case can be reproduced by running the res... |
Oct 7, 2021 - Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach
Jaust, Alexander; Schmidt, Patrick, 2021, "Replication Data for: Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach", https://doi.org/10.18419/darus-1778, DaRUS, V1
This repository contains simulation data and postprocessing scripts used in the publication: Schmidt, P., Jaust, A., Steeb, H., Schulte, M.: "Simulation of flow in deformable fractures using a quasi-Newton based partitioned coupling approach". Computational Geosciences (2022). do... |
Rieg, Carolin, 2021, "Publication data of C1 group for: Quantitative Distinction between Noble Metals Located in Mesopores from those on the external Surface", https://doi.org/10.18419/darus-2119, DaRUS, V1
All primary data files of measurements and processed data of the journal article mentioned under related publications from Dyballa group can be found here. Data from collaborating groups, especially the Kästner (C4) and the Schmitz group (C3), can be found in the same dataset. Th... |
Kraus, Hamzeh; Hansen, Niels, 2021, "Supplementary material for 'Confinement Effects for Efficient Macrocyclization Reactions with Supported Cationic Molybdenum Imido Alkylidene N‑Heterocyclic Carbene Complexes'", https://doi.org/10.18419/darus-1752, DaRUS, V1
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication. Structure, topology, and simulation parameter-files (directory Mdp) are provided for four simulations - a 2.5 nm pore with one catalyst molecule, a 2.5 nm pore with two catalyst... |
Sep 9, 2021 - Verification benchmarks for single-phase flow in three-dimensional fractured porous media
Gläser, Dennis, 2021, "Case 3 - Small Features", https://doi.org/10.18419/darus-2081, DaRUS, V1
This dataset contains results related to the benchmark case 3 as described in detail in the call for participation. The sub-folder "reference" contains solutions for pressure in both the fractures and the bulk porous matrix on five different refinement levels. The naming scheme i... |
Aug 24, 2021 - ITP1 - Wunner Group
Schimeczek, Christoph, 2021, "Hydrogen Database", https://doi.org/10.18419/darus-2118, DaRUS, V1
Hydrogen Database This dataset contains energies of hydrogen states as well as transition energies and dipole strengths in dependence of the magnetic field strength given in β, where β = B / B0 with the reference magnetic field strength B0 = 4.70103×105 T. The energies are given... |
Kessler, Christopher; Eller, Johannes; Gross, Joachim; Hansen, Niels, 2021, "Supplementary material for 'Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations'", https://doi.org/10.18419/darus-1775, DaRUS, V1, UNF:6:kTnkyWKU1qxxwfkXXMvp8w== [fileUNF]
This dataset contains results from classical Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) Simulation. We report excellent agreement between the fluid theoretical approach (DFT), which is a more coarse grained approach and stochastic simulation (GCMC) on... |
Jun 23, 2021 - Predicting Solvation Free Energies in Non-Polar Solvents using ClassicalDensity Functional Theory based on the PC-SAFT equation of state
Eller, Johannes; Matzerath, Tanja; van Westen, Thijs; Gross, Joachim, 2021, "Supporting Information: Solute Configurations in n-hexane, cyclohexane and benzene", https://doi.org/10.18419/darus-1734, DaRUS, V1
This data set contains the intramolecular configurations of the considered solute molecules in n-hexane, cyclohexane and benzene used to calculate solvation free energies using classical density functional theory based on the PC-SAFT equation of state. The files include the carte... |
