Dataset - NFDI4Chem Search Service

Data for: Machine learning potentials for hydrogen absorption in TiCr2 Laves ... Dataset

This dataset supports the development and validation of machine learning interatomic potentials (MLIPs) for modeling hydrogen absorption in C14 (hexagonal) and C15 (cubic)...

HTML

Data for: Impact of N on the Stacking Fault Energy and Phase Stability of FCC... Dataset

Data for the Publication Impact of N on the Stacking Fault Energy and Phase Stability of FCC CrMnFeCoNi: An Ab Initio Study The dataset contains the DFT data (VASP OUTCARs)...

HTML

Additional Data: Mass Transfer Through Vapor-Liquid Interfaces From Hydrodyna... Dataset

Results from hydrodynamic density functional theory and non-equilibrium molecular dynamics simulations (created with LAMMPS) for the mass transfer through vapor-liquid...

HTML

Supplementary material for "Unlocking Hydrogen’s Potential: Prediction of Ads... Dataset

The data that support the findings of the article "Unlocking Hydrogen’s Potential: Prediction of Adsorption in Metal-Organic Frameworks for Sustainable Energy Storage". The...

HTML

Supplementary Information to "Molecular determinants of solvent nanoseparatio... Dataset

Files and structures for performing and analysing coarse-grained molecular dynamics simulations of solvent diffusion through nanoporous carbon materials.

HTML

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...

HTML

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...

HTML

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...

HTML

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...

HTML

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...

HTML

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;...

HTML

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...

HTML

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...

HTML

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...

HTML

Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Co... Dataset

This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation. All data is presented in a...

HTML