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"
T. Teh, P. Franz, R. Stierle, N. Hansen, und 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.
DOI: 10.18419/darus-4710
Zusammenfassung
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.
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
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
%0 Generic
%1 teh2025supplementary
%A Teh, Tiong Wei
%A Franz, Philipp
%A Stierle, Rolf
%A Hansen, Niels
%A Groß, Joachim
%D 2025
%K darus ubs_10004 ubs_20005 ubs_30058 ubs_40084 unibibliografie
%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 = {darus ubs_10004 ubs_20005 ubs_30058 ubs_40084 unibibliografie},
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 = {2025-03-11T10:57:16.000+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
}