C. Keßler, J. Eller, J. Groß, and N. Hansen. Dataset, (2021)Related to: Kessler, Christopher; Eller, Johannes; Gross, Joachim; Hansen, Niels: Adsorption of Light Gases in Covalent Organic Frameworks: Comparison of Classical Density Functional Theory and Grand Canonical Monte Carlo Simulations. Microporous and Mesoporous Materials, 324 (2021), 111263. doi: 10.1016/j.micromeso.2021.111263.
H. Kraus, and N. Hansen. Software, (2022)Related to: Kraus, H. & Hansen, N. (2022): An atomistic view on the uptake of aromatic compounds by cyclodextrin immobilized on mesoporous silica. Adsorption. doi: 10.1007/s10450-022-00356-w.
H. Kraus, M. Högler, and N. Hansen. Software, (2023)Related to: Kraus, Hamzeh; Högler, Marc; Hansen, Niels (2023): Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models. In: Journal of Physical Chemistry C, 127, 14374-14388. doi: 10.1021/acs.jpcc.3c01974.
D. Markthaler, H. Kraus, and N. Hansen. Dataset, (2022)Related to: D. Markthaler, H. Kraus, N. Hansen, Binding free energies for the SAMPL8 CB8 "Drugs of Abuse" challenge from umbrella sampling combined with Hamiltonian replica exchange. In: Journal of Computer-Aided Molecular Design (2022). doi: 10.1007/s10822-021-00439-w.
H. Kraus, J. Rybka, and N. Hansen. Dataset, (2022)Related to: Kraus H., Rybka J., Tallarek U., Hansen N. (2021) Computational Study of Confinement Effects in Molecular Heterogeneous Catalysis. In: Nagel W.E., Kröner D.H., Resch M.M. (eds) High Performance Computing in Science and Engineering '20. Springer, Cham. doi: 10.1007/978-3-030-80602-6_7.
T. Kobayashi, H. Kraus, N. Hansen, and M. Fyta. Dataset, (2021)Related to: Takeshi Kobayashi, Hamzeh Kraus, Niels Hansen and Maria Fyta, Confined Ru-catalysts in a Two-phase Heptane/Ionic Liquid Solution: Modeling Aspects, ChemCatChem 2021, 13, 739-746. doi: 10.1002/cctc.202001596.