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Results: 96
Number of items: 96
  • Open Access
    Wasik, D. O., Vicent-Luna, J. M., Luna-Triguero, A., Dubbeldam, D., Vlugt, T. J. H., & Calero, S. (2024). The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation. Separation and Purification Technology, 339, Article 126539. https://doi.org/10.1016/j.seppur.2024.126539
  • Sharma, S., Balestra, S. R. G., Baur, R., Agarwal, U., Zuidema, E., Rigutto, M. S., Calero Diaz, S., Vlugt, T. J. H., & Dubbeldam, D. (2023, April 14). Simulation input files and datasets for the article: "RUPTURA: Simulation Code for Breakthrough, Ideal Adsorption Solution Theory Computations, and Fitting of Isotherm Models". [Data set]. 4TU.ResearchData. https://doi.org/10.4121/4943dc0f-d908-4215-89ce-b9a6163930d2.v1
  • Sharma, S., Rigutto, M. S., Baur, R., Agarwal, U., Zuidema, E., Balestra, S. R. G., Calero Diaz, S., Dubbeldam, D., & Vlugt, T. J. H. (2023, April 14). Sample simulation input file and data sets for the article: "Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities." [Data set]. 4TU.ResearchData. https://doi.org/10.4121/9f0aec2f-8905-42ae-945d-32fbf4262969.v1
  • Agarwal, U., Rigutto, M. S., Zuidema, E., Poursaeidesfahani, A., Sharma, S., Dubbeldam, D., Vlugt, T. J. H., & Jansen, A. P. J. (2023, April 14). Simulation files and data for "Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case" [Data set]. 4TU.ResearchData. https://doi.org/10.4121/85987b96-79b6-4ccd-a10c-7c4fb52c818f.v1
  • Open Access
    Sharma, S., Balestra, S. R. G., Baur, R., Agarwal, U., Zuidema, E., Rigutto, M. S., Calero, S., Vlugt, T. J. H., & Dubbeldam, D. (2023). RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models. Molecular Simulation, 49(9), 893-953. https://doi.org/10.1080/08927022.2023.2202757
  • Open Access
    Wasik, D. O., Martín-Calvo, A., Gutiérrez-Sevillano, J. J., Dubbeldam, D., Vlugt, T. J. H., & Calero, S. (2023). Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks: Monte Carlo simulation study. Chemical engineering journal, 467, Article 143432. https://doi.org/10.1016/j.cej.2023.143432
  • Open Access
    Sharma, S., Rigutto, M. S., Baur, R., Agarwal, U., Zuidema, E., Balestra, S. R. G., Calero, S., Dubbeldam, D., & Vlugt, T. J. H. (2023). Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities. Molecular Physics, 121(19-20), Article e2183721. https://doi.org/10.1080/00268976.2023.2183721
  • Calero Diaz, S., Vlugt, T. J. H., Polat, H. M., Salehi, H. S., Rahbari, A., Hens, R., Moultos, O. A., De Meyer, F., Wasik, D. O., Houriez, C., Dubbeldam, D., & Coquelet, C. (2022). Sample simulation files for 'New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves' [Data set]. 4TU.ResearchData. https://doi.org/10.4121/19738834.v1
  • Open Access
    Rahbari, A., Hartkamp, R., Moultos, O. A., Bos, A., Van Den Broeke, L. J. P., Ramdin, M., Dubbeldam, D., Lyulin, A. V., & Vlugt, T. J. H. (2022). Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics. Journal of Physical Chemistry C, 126(18), 8121–8133. https://doi.org/10.1021/acs.jpcc.2c01226
  • Open Access
    Sławek, A., Jajko, G., Ogorzały, K., Dubbeldam, D., Vlugt, T. J. H., & Makowski, W. (2022). The Influence of UiO-66 Metal–Organic Framework Structural Defects on Adsorption and Separation of Hexane Isomers. Chemistry - A European Journal, 28(29), Article e202200030. https://doi.org/10.1002/chem.202200030
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