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Supplementary Data to: "Cysteine-mediated structural stabilization of the tet... Dataset
Simulation files, molecular structures and trajectories tetrameric GlpF wild type and M4C mutant. in the latter, 4 cysteine residues in the transmembrane helix bundle of GlpF,... -
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)... -
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)... -
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... -
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... -
Supplementary Information to "Linker-Cluster Cooperativity in Confinement of ... Dataset
Files and structures for performing all-atom molecular dynamics simulations of UiO-67 and UiO-67-based structures filled with Methanol and reactant and product molecules. -
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. -
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...
