J. Eller, T. Matzerath, T. Westen, and 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. Fleck, D. Markthaler, B. Stankiewicz, and 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, 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.
B. Bursik, J. Eller, and 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.
M. Gil Pérez, P. Mindermann, C. Zechmeister, D. Forster, Y. Guo, S. Hügle, F. Kannenberg, L. Balangé, V. Schwieger, P. Middendorf and 4 other author(s). 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. T. & Knippers, J. (2023). Data processing, analysis, and evaluation methods for co-design of coreless filament-wound building systems. Journal of Computational Design and Engineering, 10, 1460-1478. doi: 10.1093/jcde/qwad064.
C. Keßler, R. Schuldt, S. Emmerling, B. Lotsch, J. Kästner, J. Groß, and 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. Gil Pérez, C. Zechmeister, F. Kannenberg, P. Mindermann, L. Balangé, Y. Guo, S. Hügle, A. Gienger, D. Forster, M. Bischoff and 6 other author(s). 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.