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Results: 89
Number of items: 89
  • 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
  • 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
    Acuna-Yeomans, E., Gutierrez-Sevillano, J. J., Calero, S., & Dubbeldam, D. (2023). Evaluation of ZIF-8 flexible force fields for structural and mechanical properties. Microporous and Mesoporous Materials, 348, Article 112406. https://doi.org/10.1016/j.micromeso.2022.112406
  • 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
  • Dubbeldam, D., Calero, S., Vlugt, T. J. H., & Snurr, R. Q. (2021). Molecular Simulations of Adsorption and Diffusion in Crystalline Nanoporous Materials. In V. Gitis, & G. Rothenberg (Eds.), Handbook of Porous Materials: Synthesis, Properties, Modeling and Key Applications (Vol. 2, pp. 199-319). (Materials and Energy; Vol. 16). World Scientific. https://doi.org/10.1142/9789811223396_0004
  • Open Access
    Gutierrez-Sevillano, J. J., Martin-Calvo, A., Dubbeldam, D., & Calero, S. (2021). Modifying the hydrophobic nature of MAF-6. Separation and Purification Technology, 277, Article 119422. https://doi.org/10.1016/j.seppur.2021.119422
  • Open Access
    Polat, H. M., Salehi, H. S., Hens, R., Wasik, D. O., Rahbari, A., de Meyer, F., Houriez, C., Coquelet, C., Calero, S., Dubbeldam, D., Moultos, O. A., & Vlugt, T. J. H. (2021). New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves. Journal of Chemical Information and Modeling, 61(8), 3752-3757. https://doi.org/10.1021/acs.jcim.1c00652
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