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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)... -
Replication data of A8 group for "Linker-Cluster Cooperativity in Confinement... Dataset
In this study the combined theoretical and experimental approach Zr-UiO-67-MOFs with ortho-N-acylproline-functionalized biphenyl-dicarboxylate linkers were prepared and compared... -
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... -
Supplementary Data for 'Vastly different energy landscapes of the membrane in... Dataset
Simulation files, molecular structures and trajectories, and jupyter notebooks used for analysis underlaying our publication on membrane insertion of monomeric gasdermin D to E.... -
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,... -
Data for: Thermodynamic properties on the homologous temperature scale from d... Dataset
Data for the publication Thermodynamic properties on the homologous temperature scale from direct upsampling: Understanding electron-vibration coupling and thermal vacancies in... -
Data for: High-accuracy thermodynamic properties to the melting point from ab... Dataset
Data for the publication High-accuracy thermodynamic properties to the melting point from ab initio calculations aided by machine-learning potentials, npj Comput. Mater., DOI:... -
Electronic Supporting Information and Data for: Simulations Explain the Swell... Dataset
Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "Simulations Explain the Swelling Behavior of Hydrogels with... -
Electronic Supporting Information and Data for: The pH-dependent Swelling of ... Dataset
Electronic supporting information, simulation scripts, simulation data and plotting scripts for the paper "The pH-dependent Swelling of Weak Polyelectrolyte Hydrogels Modeled at...
