%0 Generic %1 teh2025supplementary %A Teh, Tiong Wei %A Franz, Philipp %A Stierle, Rolf %A Hansen, Niels %A Groß, Joachim %D 2025 %K %R 10.18419/darus-4710 %T Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations" %X The data that support the findings of the article "Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations". The dataset includes all adsorption data obtained from GCMC simulations (data_gcmc), from classical DFT calculations (data_dft) and RASPA input files (raspa). The GCMC data and RASPA input files are separated into folders that corresponds to different force fields applied as in the publication.

@misc{teh2025supplementary, abstract = {The data that support the findings of the article "Classical density functional theory for alkane adsorption in cationic Faujasites: comparison with grand canonical Monte Carlo simulations". The dataset includes all adsorption data obtained from GCMC simulations (data_gcmc), from classical DFT calculations (data_dft) and RASPA input files (raspa). The GCMC data and RASPA input files are separated into folders that corresponds to different force fields applied as in the publication. }, added-at = {2025-03-11T10:57:16.000+0100}, affiliation = {Teh, Tiong Wei/University of Stuttgart, Franz, Philipp/University of Stuttgart, Stierle, Rolf/University of Stuttgart, Hansen, Niels/University of Stuttgart, Gross, Joachim/University of Stuttgart}, author = {Teh, Tiong Wei and Franz, Philipp and Stierle, Rolf and Hansen, Niels and Groß, Joachim}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/26ecfd6b427687e974978c29b8ec9804d/unibiblio}, doi = {10.18419/darus-4710}, howpublished = {Dataset}, interhash = {290a7101c4fd98ba4f37cff47e9c6327}, intrahash = {6ecfd6b427687e974978c29b8ec9804d}, keywords = {}, note = {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}, orcid-numbers = {Teh, Tiong Wei/https://orcid.org/0009-0005-5218-2277, Franz, Philipp/0009-0000-0083-0555, Stierle, Rolf/https://orcid.org/0000-0001-7475-7207, Hansen, Niels/https://orcid.org/0000-0003-4366-6120, Gross, Joachim/https://orcid.org/0000-0001-8632-357X}, timestamp = {2025-03-11T09:57:16.000+0100}, title = {Supplementary material for "GPU-accelerated classical density functional theory for alkane adsorption in cationic Faujasites: accuracy and performance comparison with grand canonical Monte Carlo simulations"}, year = 2025 }