DaRUS (University of Stuttgart)
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Code for statesim - a python package to simulate dynamical systems from ordinary differential equations.
No full textPython package for simulating ordinary differential equations in state space form. See README.md for details.</p
Replication data of Buchmeiser group for: "Room Temperature Ethene to Propene (ETP) Tandem Catalysis using Single Crystalline Solid-State Molecular Pre-Catalysts"
No full textNMR 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
DuMuX code for dual network for: "Local Thermal Non-Equilibrium Models in Porous Media: A Comparative Study of Conduction effects"
No full textThis dataset contains the source code to reproduce the simulations for the dual network model presented in Kostelecky et al., Local Thermal Non-Equilibrium Models in Porous Media: A Comparative Study of Conduction effects, International Journal of Heat and Mass Transfer. \TODO: add doi after acceptance.
Files
README.md: Instruction about installation, running the simulation etc.
dumux-docker.tar.xz: compressed folder with a Dockerfile and all necessary scripts and information to build the docker image and run the docker container. (See README.md in this data repository or within the compressed folder dumux-docker/README.md for more information). It can be extracted e.g in a terminal on Linux via
tar -xf dumux-docker.tar.xz
install_Kostelecky2025a.py: installation script to directly install the corresponding dumux module for the paper (kostelecky2025a) as well as all dependent dune and dumux modules. (See README.md in this data repository or within the unzipped folder dumux-docker/README.md for more information).
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PorePy code for REV simulations for: "Local Thermal Non-Equilibrium Models in Porous Media: A Comparative Study of Conduction effects"
No full textThis dataset contains the source code to reproduce the simulations for the REV-scale model presented in Kostelecky et al., Local Thermal Non-Equilibrium Models in Porous Media: A Comparative Study of Conduction effects, International Journal of Heat and Mass Transfer. \TODO: add doi after acceptance.
Files
REV_ltne.tar: compressed docker image (See README.md for the structure of the code).
Open the image e.g. via
docker load --input REV_ltne.tar
Run a docker container with the previously loaded image (image name ltne) and the container name rev_ltne:
docker run -it --name rev_ltne ltne
Folder structure of the image: A folder porepy for the general porepy code and a folder local_thermal_non-equilibrium, where the specific code for the local thermal equilibrium (LTE) and local thermal non-equilibrium (LTNE) simulations can be found
README.md: Information about the source repository (folder local_thermal_non-equilibrium within the docker image)
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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"
No full textIn 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 related publications from A8 group can be found here. The data is structured according to figures and schemes in the research article and contains the following data types: NMR spectra
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
No full textAll 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 and the spectra can be found in NMR folder. NMR Spectra are specified according to the numbering in the publication. Crystal data of novel complexes (Cr1, Cr4, Cr7, Cr8, Cr10, Cr11, and Cr12) is deposited in the Cambridge Structural Database (CSD) of the Cambridge Crystallographic Data Centre (CCDC). (2024-11-21
Replication Data for: A Nonlinear Elasticity Model and Feedforward Compensation Method to Increase Positioning Accuracy of Industrial Robots
No full textIndustrial robots are relatively inexpensive, compared to conventional machining tools. However, they suffer in terms of positioning and tracking accuracy. To overcome this issue, laser trackers can be used to calibrate the robot or even for positioning control. The spherically mounted reflector used must always be visible to the laser tracker. Therefore, the position of the reflector must be known precisely to guarantee visibility. This paper presents an efficient algorithm for identifying a kinematic model, which can then be used for further laser tracker tasks such as calibration or path tracking
Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning
No full textThe 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 (topology) files. GROMACS 2021 or 2023 was used for the simulations (see paper for details). Additionally, ART-SM mapping files (generated with version 1.0) and Backward mapping files from coarse-grained to atomistic resolution are included.
workflows.tar.gz: Snakemake was used to handle the analysis workflows. The corresponding Snakefiles and python/bash scripts to reproduce the results in the paper are included. The actual results are not included (see paper instead). The main packages required for reproducing the results are listed under 'Software Metadata - Software Requirements'. If a second version is specified it was used only for 'sds_capb_section_4_4'. The first specified version was used for all other analyses.
Please have a look at the README files contained in each .tar.gz file.</p
Supplementary Data for: Static Dielectric Profiles and Coarse-graining Approaches for Water in Graphene Slit Pores: The Crucial Influence of Boundary Conditions in Simulations
No full textThis repository contains the input scripts and raw data to replicate the results of the main publication
Model for: "Numerical Investigation of Preferential Flow Paths in Enzymatically Induced Calcite Precipitation supported by Bayesian Model Analysis"
No full textThis dataset contains the code for the extended REV-scale EICP model for "Numerical Investigation of Preferential Flow Paths in Enzymatically Induced Calcite Precipitation supported by Bayesian Model Analysis".
The model is available in two variation and can be run on three different initial states.
The setup of these is described in the Readme
Related datasets and repositories:
DuMux: Website, git repository</a