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Results: 173
Number of items: 173
  • Open Access
    Acuna-Yeomans, E., Gutiérrez-Sevillano, J. J., Dubbeldam, D., & Calero, S. (2024). A simulation study of linker vacancy distribution and its effect on UiO-66 stability. Microporous and Mesoporous Materials, 366, Article 112922. https://doi.org/10.1016/j.micromeso.2023.112922
  • Open Access
    Acuna-Yeomans, E., Goosen, P. J., Gutierrez-Sevillano, J. J., Dubbeldam, D., & Calero, S. (2024). Effect of water loading on the stability of pristine and defective UiO-66. Journal of Materials Chemistry A, 12(37), 25233-25243. https://doi.org/10.1039/d4ta04252b
  • Open Access
    Ran, Y. A., Sharma, S., Balestra, S. R. G., Li, Z., Calero, S., Vlugt, T. J. H., Snurr, R. Q., & Dubbeldam, D. (2024). RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids. Journal of Chemical Physics, 161(11), Article 114106. https://doi.org/10.1063/5.0226249
  • Open Access
    Sharma, S., Sleijfer, J. J., Op de Beek, J., van der Zeeuw, S., Zorzos, D., Lasala, S., Rigutto, M. S., Zuidema, E., Agarwal, U., Baur, R., Calero, S., Dubbeldam, D., & Vlugt, T. J. H. (2024). Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization. Journal of Physical Chemistry B, 128(39), 9619-9629. https://doi.org/10.1021/acs.jpcb.4c05355
  • Open Access
    Li, Z., Shi, K., Dubbeldam, D., Dewing, M., Knight, C., Vazquez-Mayagoitia, A., & Snurr, R. Q. (2024). Efficient Implementation of Monte Carlo Algorithms on Graphical Processing Units for Simulation of Adsorption in Porous Materials. Journal of Chemical Theory and Computation, 20(23), 10649-10666. https://doi.org/10.1021/acs.jctc.4c01058
  • 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
    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
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