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Supplementary Information to "Impact of catalyst functionalization, framework...
Files and structures for performing all-atom molecular dynamics simulations of UiO-67 and UiO-67-based structures filled with nitrobenzene. -
Data for: Machine learning interatomic potentials for ordered mesoporous yttr...
Data for the master's thesis "Machine learning interatomic potentials for ordered mesoporous yttrium silicates" by Daniel Kevin Frank. This dataset contains the files mentioned... -
Data for: Machine-learning interatomic potentials achieving CCSD(T) accuracy ...
Data for reproducing the results in the manuscript "Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der... -
Supplementary material for "GPU-accelerated classical density functional theo...
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... -
Replication Data of Kästner group for: "Chirality Transfer of Stereogenic Bor...
In this dataset, all optimized geometries from the calculations are listed. The files are given in xyz-format. -
Replication Data of Kästner group for: "Chirality Transfer of Stereogenic Bor...
In this dataset, all optimized geometries from the calculations are listed. The files are given in xyz-format.
