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.
T. Speck, S. Lemcke, M. Wand, und J. Appeldorn. Software, (2023)Related to: Simon Lemcke, Jörn H. Appeldorn, Michael Wand, Thomas Speck; "Toward a structural identification of metastable molecular conformations", J. Chem. Phys. 21 September 2023; 159 (11): 114105. doi: 10.1063/5.0164145.
M. Degen, J. Santos, K. Pluhackova, G. Cebrero, S. Ramos, G. Jankevicius, E. Hartenian, U. Guillerm, S. Mari, B. Kohl und 7 andere Autor(en). Dataset, (2023)Related to: Degen, Morris; Santos, José Carlos; Pluhackova, Kristyna; Cebrero, Gonzalo; Ramos, Saray; Jankevicius, Gytis; Hartenian, Ella; Guillerm, Undina; Mari, Stefania A.; Kohl, Bastian; Müller, Daniel J.; Schanda, Paul; Maier, Timm; Perez, Camilo; Sieben, Christian; Broz, Petr; Hiller, Sebastian, "Structural basis for ninjurin-1 mediated plasma membrane rupture in lytic cell death", Nature 2023. doi: 10.1038/s41586-023-05991-z.
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.
N. Zimmermann, G. Guevara-Carrion, J. Vrabec, und 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.
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.
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.
J. Wachlmayr, G. Fläschner, K. Pluhackova, W. Sandtner, C. Siligan, und A. Horner. Dataset, (2023)Related to: Wachlmayr, Johann; Fläschner, Gotthold; Pluhackova, Kristyna; Sandtner, Walter, Siliga, Christine; Horner, Andreas, "Entropic barrier of water permeation through single-file channels" Comms. Chem. 2023,. doi: 10.1038/s42004-023-00919-0.
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.
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.
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.
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.
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.
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.
M. Hoßfeld. Dataset, (2023)Related to: On Friction, Heat Input and Material Flow Initiation During Friction Stir Welding: Tool and Process Optimization" (JMMP).
M. Abdelaal, N. Schiele, K. Angerbauer, K. Kurzhals, M. Sedlmair, und D. Weiskopf. Software, (2022)Related to: M. Abdelaal, N. D. Schiele, K. Angerbauer, K. Kurzhals, M. Sedlmair and D. Weiskopf, "Comparative Evaluation of Bipartite, Node-Link, and Matrix-Based Network Representations," in IEEE Transactions on Visualization and Computer Graphics, 2022. doi: 10.1109/TVCG.2022.3209427.