%0 Generic %1 grunenberg2024supplementary %A Grunenberg, Lars %A Keßler, Christopher %A Teh, Tiong Wei %A Schuldt, Robin %A Heck, Fabian %A Kästner, Johannes %A Groß, Joachim %A Hansen, Niels %A Lotsch, Bettina %D 2024 %K %R 10.18419/darus-3269 %T Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment' %X This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation.All data is presented in a jupyter notebook and for a fast overview without executing the notebook also as PDF-file.Furthermore the dataset contains the modified cif files of COF PI-3, including partial charges obtained with DDEC method (input_files/frameworks). Force field and input files for the RASPA and GROMACS codes are available in data/input_files/. We recommend viewing the data by choosing the option "Tree".

@misc{grunenberg2024supplementary, abstract = {This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation.All data is presented in a jupyter notebook and for a fast overview without executing the notebook also as PDF-file.Furthermore the dataset contains the modified cif files of COF PI-3, including partial charges obtained with DDEC method (input_files/frameworks). Force field and input files for the RASPA and GROMACS codes are available in data/input_files/. We recommend viewing the data by choosing the option "Tree". }, added-at = {2024-07-15T12:04:43.000+0200}, affiliation = {Grunenberg, Lars/Max Planck Institute for Solid State Research, Ludwig Maximilian University of Munich, Kessler, Christopher/University of Stuttgart, Teh, Tiong Wei/University of Stuttgart, Schuldt, Robin/University of Stuttgart, Heck, Fabian/Max Planck Institute for Solid State Research, Ludwig Maximilian University of Munich, Kästner, Johannes/University of Stuttgart, Gross, Joachim/University of Stuttgart, Hansen, Niels/University of Stuttgart, Lotsch, Bettina V./Max Planck Institute for Solid State Research, Ludwig Maximilian University of Munich}, author = {Grunenberg, Lars and Keßler, Christopher and Teh, Tiong Wei and Schuldt, Robin and Heck, Fabian and Kästner, Johannes and Groß, Joachim and Hansen, Niels and Lotsch, Bettina}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/281e40dd541f3745cd004e58fb5aae4af/unibiblio}, doi = {10.18419/darus-3269}, howpublished = {Dataset}, interhash = {4ab2720b937801b44dc1f46e1692c152}, intrahash = {81e40dd541f3745cd004e58fb5aae4af}, keywords = {}, note = {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}, orcid-numbers = {Grunenberg, Lars/0000-0002-6831-4626, Kessler, Christopher/0000-0003-0928-5041, Teh, Tiong Wei/0009-0005-5218-2277, Schuldt, Robin/0000-0001-5743-4561, Heck, Fabian/0000-0003-0198-3398, Kästner, Johannes/0000-0001-6178-7669, Gross, Joachim/0000-0001-8632-357X, Hansen, Niels/0000-0003-4366-6120, Lotsch, Bettina V./0000-0002-3094-303X}, timestamp = {2024-07-15T10:04:43.000+0200}, title = {Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment'}, year = 2024 }