C. Keßler, R. Schuldt, S. Emmerling, B. Lotsch, J. Kästner, J. Groß, und N. Hansen. Dataset, (2022)Related to: Kessler, Christopher; Schuldt, Robin, Emmerling, Sebastian; Lotsch, Bettina, Kästner, Johannes; Gross, Joachim, Hansen, Niels: Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study. Microporous and Mesoporous Materials 336 (2022), 111796. doi: 10.1016/j.micromeso.2022.111796.
M. Fleck, D. Markthaler, B. Stankiewicz, und N. Hansen. Dataset, (2022)Related to: Markthaler, Daniel; Fleck, Maximilian; Stankiewicz, Bartosz; Hansen, Niels: Exploring the Effect of Enhanced Sampling on Protein Stability Prediction. Journal of Chemical Theory and Computation (2022). doi: 10.1021/acs.jctc.1c01012.
H. Kraus, und 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.
J. Eller, T. Matzerath, T. Westen, und J. Groß. Dataset, (2021)Related to: Eller, J., Matzerath, T., van Westen, T., & Gross, J. (2021). Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state. The Journal of chemical physics, 154(24), 244106. doi: 10.1063/5.0051201.
H. Kraus, J. Rybka, und 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, und 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.
D. Markthaler, H. Kraus, und 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.
C. Keßler, J. Eller, J. Groß, und 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.
D. Markthaler, und N. Hansen. Dataset, (2021)Related to: D. Markthaler, N. Hansen, Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B. In: Data in Brief (2021), 107618. doi: 10.1016/j.dib.2021.107618.