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, und J. Rybka. Dataset, (2019)Related to: Ziegler, Felix; Teske, Johannes; Elser, Iris; Dyballa, Michael; Frey, Wolfgang; Kraus, Hamzeh; Hansen, Niels; Rybka, Julia; Tallarek, Ulrich; Buchmeiser, Michael R (2019): Olefin Metathesis in Confined Geometries: A Biomimetic Approach toward Selective Macrocyclization. In: Journal of the American Chemical Society. doi: 10.1021/jacs.9b08776.
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.
H. Kraus, M. Högler, und 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.
M. Fleck, S. Darouich, N. Hansen, und J. Groß. Dataset, (2024)Related to: Fleck, Maximilian; Darouich, Samir; Hansen, Niels; Gross, Joachim (2024): Transferable Anisotropic Mie Potential Force Field for Alkanediols. In: The Journal of Physical Chemistry B, 128, 4792-4801. doi: 10.1021/acs.jpcb.4c00962.
E. Sauer, und J. Groß. Dataset, (2021)Related to: Sauer, Elmar; Gross, Joachim (2019): Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory. In Langmuir. doi: 10.1021/acs.langmuir.9b02378.