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.
M. Gil Pérez, P. Mindermann, C. Zechmeister, D. Forster, Y. Guo, S. Hügle, F. Kannenberg, L. Balangé, V. Schwieger, P. Middendorf und 4 andere Autor(en). Dataset, (2023)Related to: Gil Pérez, M., Mindermann, P., Zechmeister, C., Forster, D., Guo, Y., Hügle, S., Kannenberg, F., Balangé, L., Schwieger, V., Middendorf, P., Bischoff, M., Menges, A., Gresser, G., & Knippers, J. (2023). Data processing, analysis, and evaluation methods for co-design of coreless filament-wound building systems. Journal of Computational Design and Engineering under review.
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.
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.
B. Bursik, J. Eller, und J. Groß. Dataset, (2024)Related to: B. Bursik, J. Eller, J. Gross: Predicting Solvation Free Energies from the Minnesota Solvation Database Using Classical Density Functional Theory Based on the PC-SAFT Equation of State. Journal of Physical Chemistry B, (2024). Accepted manuscript.
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.
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.
M. Gil Pérez, C. Zechmeister, F. Kannenberg, P. Mindermann, L. Balangé, Y. Guo, S. Hügle, A. Gienger, D. Forster, M. Bischoff und 6 andere Autor(en). Dataset, (2023)Related to: Gil Pérez, M., Zechmeister, C., Kannenberg, F., Mindermann, P., Balangé, L., Guo, Y., Hügle, S., Gienger, A., Forster, D., Bischoff, M., Tarín, C., Middendorf, P., Schwieger, V., Gresser, G. T., Menges, A., Knippers, J.: 2022, Computational co-design framework for coreless wound fibre-polymer composite structures. Journal of Computational Design and Engineering, 9(2), pp. 310-329. doi: 10.1093/jcde/qwab081.