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Results: 172
Number of items: 172
  • Open Access
    Sharma, S., Rigutto, M. S., Zuidema, E., Agarwal, U., Baur, R., Dubbeldam, D., & Vlugt, T. J. H. (2024). Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model. Journal of Chemical Physics, 160(21), Article 214708. https://doi.org/10.1063/5.0209210
  • 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
    Sharma, S., Baur, R., Rigutto, M., Zuidema, E., Agarwal, U., Calero, S., Dubbeldam, D., & Vlugt, T. J. H. (2024). Computing Entropy for Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization. Entropy, 26(12), Article 1120. https://doi.org/10.3390/e26121120
  • 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
  • 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
  • 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
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