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Results: 96
Number of items: 96
  • 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
    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., 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., 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
    Hens, R., Rahbari, A., Caro-Ortiz, S., Dawass, N., Erdos, M., Poursaeidesfahani, A., Salehi, H. S., Celebi, A. T., Ramdin, M., Moultos, O. A., Dubbeldam, D., & Vlugt, T. J. H. (2020). Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method. Journal of Chemical Information and Modeling, 60(6), 2678-2682. https://doi.org/10.1021/acs.jcim.0c00334
  • 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
    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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