M. Fleck, M. Spera, S. Darouich, T. Klenk, and N. Hansen. Dataset, (2025)Related to: Fleck M, Klenk T, Darouich S, Spera MBM, Hansen N. A Generalized Deep Entropy Scaling Architecture Framework to Predict Viscosities. ChemRxiv. 2025; doi: This content is a preprint and has not been peer-reviewed. doi: 10.26434/chemrxiv-2025-jrjj9.
T. Zirwes. Dataset, (2025)Related to: T. Zirwes, A. Kronenburg, "Assessment of Approximate Soret Diffusion Models for Hydrogen and Ammonia Combustion", Flow, Turbulence and Combustion, 2025. doi: 10.1007/s10494-025-00680-5.
M. Högler, and N. Hansen. Software, (2025)Related to: Probst, Patrick; Lindemann, Moritz; Bruckner, Johanna R.; Atwi, Boshra; Wang, Dongren; Fischer, Felix R.; Högler, Marc; Bauer, Matthias; Hansen, Niels; Dyballa, Michael; Buchmeiser, Michael R. (2025): Ring-Expansion Metathesis Polymerization under Confinement. In: Journal of the American Chemical Society, 147, 8741-8750. doi: 10.1021/jacs.4c18171.
T. Teh, P. Franz, R. Stierle, N. Hansen, and J. Groß. Dataset, (2025)Related to: Teh, T. W., Franz, P., Stierle, R., Hansen, N., & Gross, J. (2025). Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations. Molecular Physics. doi: 10.1080/00268976.2025.2471510.
M. Spera, S. Darouich, J. Pleiss, and N. Hansen. Dataset, (2025)Related to: Spera, Marcelle B. M.; Darouich, Samir; Pleiss, Jürgen; Hansen, Niels (2025): Influence of water content on thermophysical properties of aqueous glyceline solutions predicted by molecular dynamics simulations. In: Fluid Phase Equilibria, 592, 114324. doi: 10.1016/j.fluid.2024.114324.
M. Högler, T. Kobayashi, H. Kraus, B. Atwi, M. Buchmeiser, M. Fyta, and N. Hansen. Dataset, (2025)Related to: Högler, Marc; Kobayashi, Takeshi; Kraus, Hamzeh; Atwi, Boshra; Buchmeiser, Michael R.; Fyta, Maria, Hansen, Niels (2025): Influence of Ionic Liquid Film Thickness and Flow Rate on Macrocyclization Efficiency and Selectivity in Supported Ionic Liquid-Liquid Phase Catalysis. In: Chemistry - A European Journal, 31, e202403237. doi: 10.1002/chem.202403237.
M. Högler, and N. Hansen. Software, (2024)Related to: Nguyen, Hoang-Huy; Högler, Marc; Schnabel, Nadine; Hansen, Niels; Sottmann, Thomas; Estes, Deven Paul (2024): Effects of Surfaces and Confinement on Formic Acid Dehydrogenation Catalyzed by an Immobilized Ru-H Complex: Insights from Molecular Simulation and Neutron Scattering. In: ACS Catalysis, 14, 11252-11261. doi: 10.1021/acscatal.4c02626.
L. Grunenberg, C. Keßler, T. Teh, R. Schuldt, F. Heck, J. Kästner, J. Groß, N. Hansen, and B. Lotsch. Dataset, (2024)Related to: Grunenberg, Lars; Kessler, Christopher; Teh, Tiong Wei; Schuldt, Robin; Heck, Fabian; Kästner, Johannes; Gross, Joachim; Hansen, Niels; Lotsch, Bettina (2024): Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment. In: ACS Nano, 18, 16091-16100. doi: 10.1021/acsnano.3c12167.
N. Hansen, and D. Markthaler. Dataset, (2024)Related to: Schneider, Andreas; Lystbæk, Thomas B.; Markthaler, Daniel; Hansen, Niels; Hauer, Bernhard (2024): Biocatalytic stereocontrolled head-to-tail cyclizations of unbiased terpenes as a tool in chemoenzymatic synthesis. In: Nature Communications, 15, 4925. doi: 10.1038/s41467-024-48993-9.
M. Fleck, S. Darouich, N. Hansen, and 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.
B. Bursik, R. Stierle, A. Schlaich, P. Rehner, and J. Gross. Software, (2024)Related to: Benjamin Bursik, Rolf Stierle, Alexander Schlaich, Philipp Rehner, Joachim Gross; Viscosities of inhomogeneous systems from generalized entropy scaling. Physics of Fluids 1 April 2024; 36 (4): 042007. doi: 10.1063/5.0189902.
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.
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.
N. Zimmermann, G. Guevara-Carrion, J. Vrabec, and N. Hansen. Software, (2022)Related to: N. E. R. Zimmermann, G. Guevara-Carrion, J. Vrabec, N. Hansen, Predicting and Rationalizing the Soret Coefficient of Binary Lennard-Jones Mixtures in the Liquid State, Advanced Theory and Simulations, 2022. doi: 10.1002/adts.202200311.
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.
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.
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.
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.
H. Kraus, and 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.
