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Results: 96
Number of items: 96
  • 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
  • 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
    Sinha, V., Sun, D., Meijer, E. J., Vlugt, T. J. H., & Bieberle-Hütter, A. (2021). A multiscale modelling approach to elucidate the mechanism of the oxygen evolution reaction at the hematite-water interface. Faraday Discussions, 229, 89-107. https://doi.org/10.1039/c9fd00140a
  • Open Access
    Rahbari, A., Hens, R., Ramdin, M., Moultos, O. A., Dubbeldam, D., & Vlugt, T. J. H. (2021). Recent advances in the continuous fractional component Monte Carlo methodology. Molecular Simulation, 47(10-11), 804-823. https://doi.org/10.1080/08927022.2020.1828585
  • 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
  • Open Access
    Caro-Ortiz, S., Zuidema, E., Rigutto, M., Dubbeldam, D., & Vlugt, T. J. H. (2021). Competitive Adsorption of Xylenes at Chemical Equilibrium in Zeolites. Journal of Physical Chemistry C, 125(7), 4155-4174. https://doi.org/10.1021/acs.jpcc.0c09411
  • 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
  • Open Access
    Rahbari, A., Hens, R., Moultos, O. A., Dubbeldam, D., & Vlugt, T. J. H. (2020). Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling. Journal of Chemical Theory and Computation, 16(3), 1757-1767. https://doi.org/10.1021/acs.jctc.9b01097
  • Open Access
    Rahbari, A., Josephson, T. R., Sun, Y., Moultos, O. A., Dubbeldam, D., Siepmann, J. I., & Vlugt, T. J. H. (2020). Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation. Fluid Phase Equilibria, 523, Article 112785. https://doi.org/10.1016/j.fluid.2020.112785
  • Open Access
    Caro-Ortiz, S., Zuidema, E., Dekker, D., Rigutto, M., Dubbeldam, D., & Vlugt, T. J. H. (2020). Adsorption of Aromatics in MFI-Type Zeolites: Experiments and Framework Flexibility in Monte Carlo Simulations. Journal of Physical Chemistry C, 124(39), 21782-21797. https://doi.org/10.1021/acs.jpcc.0c06096
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