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Supplementary material for "GPU-accelerated classical density functional theo... Dataset
The data that support the findings of the article "Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo... -
Data for: Atomistic modeling of bulk and grain boundary diffusion in solid el... Dataset
The data in this repository support the findings presented in the article "Atomistic modeling of bulk and grain boundary diffusion in solid electrolyte Li6PS5Cl using... -
Scripts and data for "Calculation of 1H-NMR relaxation rates from a model uni... Dataset
Simulations and data analysis scripts for the publication "Calculation of 1H-NMR relaxation rates from a model united-atom alkanes using reverse coarse-graining". Within... -
Supplementary material for "Influence of water content on thermophysical prop... Dataset
This dataset contains force field files in GROMACS format accompanying the mentioned publication. The topology file is given for one specific composition and can be adapted by... -
Replication Data for: Grassmann Extrapolation for Accelerating Geometry Optim... Dataset
Data for reproducibility of the numerical simulations of the research paper: Grassmann Extrapolation for Accelerating Geometry Optimization -
Replication Data for: Fully guaranteed and computable error bounds on the ene... Dataset
Data for reproducibility of the numerical simulations of the research paper "Fully guaranteed and computable error bounds on the energy for periodic Kohn-Sham equations with... -
Data for: Pros and cons of airlift and bubble column bioreactors: How interna... Dataset
The DaRUS repository entails the simulation data for the publication "Pros and cons of airlift and bubble column bioreactors: How internals improve performance". Gas... -
Replication Data for: High-resolution cw laser spectroscopy of long-lived Ryd... Dataset
This dataset holds all measurement data, as well as the evaluation and plotting scripts to replicate all figures of the paper. Please refer to the README.md file for more... -
Replication Data for: Wetting behavior in the inertial phase of droplet impac... Dataset
Replication Data for: Wetting behavior in the inertial phase of droplet impacts onto sub-millimeter microstructured surfaces, published in the Journal of Colloid and Interface... -
Replication Data for: Biocatalytic stereocontrolled head-to-tail cyclizations... Dataset
This data set contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of... -
Data for: ART-SM: Boosting Fragment-Based Backmapping by Machine Learning Dataset
The simulation files, molecule topologies, and analysis workflows required to generate the results of our paper 'ART-SM: Boosting Fragment-Based Backmapping by Machine Learning'... -
Replication Data for: Bridging Microscopic Dynamics and Hydraulic Permeabilit... Dataset
Simulation input scripts used for "Bridging Microscopic Dynamics and Hydraulic Permeability in Mechanically-Deformed Nanoporous Materials" The folders the corresponding... -
Replication Data for: Transferable Anisotropic Mie Potential Force Field for ... Dataset
Supplementary material is provided for the Transferable Anisotropic Mie Potential Force Field for Alkanediols, including files for rerunning TURBOMOLE DFT calculations for... -
Supporting Information: Notebooks, Solute Configurations and Solvation Free E... Dataset
This dataset contains three types of data: 1) Jupyter notebooks (.ipynb) for the calculation of solvation free energies and for the recreation of all figures in the publication;... -
Molecular simulation scripts for slit nanopores with tunable hydrophilicity Dataset
GROMACS molecular simulation input files for slit nanopores filled with liquid water. Initial configuration can be generated using the Python script build_system.py. Use the... -
Replication data of C6 group for: "Disentanglement of surface and confinement... Dataset
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... -
Direct and Indirect Measurement of Complex Poisson's Ratio - Direct Measureme... Dataset
This data set contains directly determined complex Poisson's ratio from axial and transversal strain measurements. Here, the axial and transverse strains were measured locally... -
Direct and Indirect Measurement of Complex Poisson's Ratio - Indirect Measure... Dataset
This data set contains indirectly calculated complex Poisson's ratio by determining the complex Young's E and complex shear modulus G from torsion and tension measurements. The... -
Direct and Indirect Measurement of Complex Poisson's Ratio - Direct Measureme... Dataset
This data set contains directly determined complex Poisson's ratio from axial and transversal strain measurements. Here, the axial and transverse strains were measured locally... -
Data for: Dynamically stabilized phases with full ab initio accuracy: Thermod... Dataset
Data for the publication, Dynamically stabilized phases with full ab initio accuracy: Thermodynamics of Ti, Zr, Hf with a focus on the hcp-bcc transition, Phys. Rev. B 108,...
