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Results: 172
Number of items: 172
  • 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
  • Open Access
    Agarwal, U., Rigutto, M. S., Zuidema, E., Jansen, A. P. J., Poursaeidesfahani, A., Sharma, S., Dubbeldam, D., & Vlugt, T. J. H. (2022). Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case. Journal of Catalysis, 415, 37-50. https://doi.org/10.1016/j.jcat.2022.09.026
  • 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
  • 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
    Denekamp, I. M. (2021). Sustainable selective oxidations in confined spaces. [Thesis, fully internal, Universiteit van Amsterdam].
  • 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
    Rahbari, A., Garcia-Navarro, J. C., Ramdin, M., van den Broeke, L. J. P., Moultos, O. A., Dubbeldam, D., & Vlugt, T. J. H. (2021). Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen. Journal of Chemical and Engineering Data, 66(5), 2071-2087. https://doi.org/10.1021/acs.jced.1c00020
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