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Dataset belonging to the publication: "Phase behavior of binary mixtures of h... Dataset
Raw and processed data for: Dynamic and Static Light Scattering, Small-angle Neutron Scattering, Small-angle X-ray Scattering (for binary mixtures), Capillary Viscosimetry,... -
Dataset belonging to the publication "Interfacial rheology of polyelectrolyte... Dataset
This dataset contains the data on which the publication "Interfacial rheology of polyelectrolyte microgel monolayers: correlation between mechanical properties and phase... -
Data belonging to the publication "Understanding the Monomer Deuteration Effe... Dataset
All optimized molecular geometries and multi-angle dynamic light scattering measurements. -
Data belonging to the publication "DISSOLVE: Database of ionic solutes’ solva... Dataset
Optimized geometries of the charged and neutral solutes as well as all the numerical values of gas phase acidities, solvation free energies, and pKa values -
Analytical data belonging to the publication: "Self-healing of charged nanoge... Dataset
Small-angle X-ray scattering (SAXS) -
DFT Optimised coordinates to the publication "Manipulating Electron Transfer ... Dataset
The manuscript deals with the influence of different substituents of guanidine quinoline ligands on the electron transfer properties of the corresponding Cu(I) and Cu(II)... -
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...
