Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
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.
DOI: 10.18419/darus-2308
Abstract
This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). 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 LZU-1, including partial charges obtained with DDEC method (data/cif/). Force field (data/forcefield/) and input files for raspa-code (data/input_files/) are also available. Results from simulations of material properties e.g. specific surface area can be found in data/material_properties/ and pore size distributions from raspa simulations are listed in data/output_psd/. The folder 'progs' simply contains functions to make the jupyter-notebook clearer.We recommend viewing the data by choosing the option "Tree".
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
%0 Generic
%1 kessler2022supplementary
%A Keßler, Christopher
%A Schuldt, Robin
%A Emmerling, Sebastian
%A Lotsch, Bettina
%A Kästner, Johannes
%A Groß, Joachim
%A Hansen, Niels
%D 2022
%K darus mult ubs_10003 ubs_10004 ubs_20003 ubs_20005 ubs_30039 ubs_30058 ubs_40065 ubs_40084 unibibliografie
%R 10.18419/darus-2308
%T Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'
%X This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). 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 LZU-1, including partial charges obtained with DDEC method (data/cif/). Force field (data/forcefield/) and input files for raspa-code (data/input_files/) are also available. Results from simulations of material properties e.g. specific surface area can be found in data/material_properties/ and pore size distributions from raspa simulations are listed in data/output_psd/. The folder 'progs' simply contains functions to make the jupyter-notebook clearer.We recommend viewing the data by choosing the option "Tree".
@misc{kessler2022supplementary,
abstract = {This dataset contains results from Grand Canonical Monte Carlo (GCMC) Simulation (data/isotherms_sim/) and experiment (data/isotherms/exp). 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 LZU-1, including partial charges obtained with DDEC method (data/cif/). Force field (data/forcefield/) and input files for raspa-code (data/input_files/) are also available. Results from simulations of material properties e.g. specific surface area can be found in data/material_properties/ and pore size distributions from raspa simulations are listed in data/output_psd/. The folder 'progs' simply contains functions to make the jupyter-notebook clearer.We recommend viewing the data by choosing the option "Tree".},
added-at = {2022-06-09T19:15:45.000+0200},
affiliation = {Kessler, Christopher/Universität Stuttgart, Schuldt, Robin/Universität Stuttgart, Emmerling, Sebastian/Max-Planck-Institut für Festkörperforschung, Lotsch, Bettina/Ludwig Maximilian Universität München, Max-Planck-Institut für Festkörperforschung, Kästner, Johannes/Universität Stuttgart, Gross, Joachim/Universität Stuttgart, Hansen, Niels/Universität Stuttgart},
author = {Keßler, Christopher and Schuldt, Robin and Emmerling, Sebastian and Lotsch, Bettina and Kästner, Johannes and Groß, Joachim and Hansen, Niels},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/2d322f87043521af5872f0c19ad04eb3e/unibiblio},
doi = {10.18419/darus-2308},
howpublished = {Dataset},
interhash = {f354b82f983876bdb85fe9aac628127c},
intrahash = {d322f87043521af5872f0c19ad04eb3e},
keywords = {darus mult ubs_10003 ubs_10004 ubs_20003 ubs_20005 ubs_30039 ubs_30058 ubs_40065 ubs_40084 unibibliografie},
note = {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},
orcid-numbers = {Kessler, Christopher/0000-0003-0928-5041, Schuldt, Robin/0000-0001-5743-4561, Emmerling, Sebastian/0000-0002-1558-2547, Lotsch, Bettina/0000-0002-3094-303X, Kästner, Johannes/0000-0001-6178-7669, Gross, Joachim/0000-0001-8632-357X, Hansen, Niels/0000-0003-4366-6120},
timestamp = {2024-02-08T17:23:40.000+0100},
title = {Supplementary material for 'Influence of Layer Slipping on Adsorption of Light Gases in Covalent Organic Frameworks: A Combined Experimental and Computational Study'},
year = 2022
}