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Results: 96
Number of items: 96
  • 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
  • Open Access
    Rahbari, A., Hens, R., Dubbeldam, D., & Vlugt, T. J. H. (2019). Improving the accuracy of computing chemical potentials in CFCMC simulations. Molecular Physics, 117(23-24), 3493-3508. https://doi.org/10.1080/00268976.2019.1631497
  • Open Access
    Poursaeidesfahani, A., Andres-Garcia, E., de Lange, M., Torres-Knoop, A., Rigutto, M., Nair, N., Kapteijn, F., Gascon, J., Dubbeldam, D., & Vlugt, T. J. H. (2019). Prediction of adsorption isotherms from breakthrough curves. Microporous and Mesoporous Materials, 277, 237-244. https://doi.org/10.1016/j.micromeso.2018.10.037
  • Open Access
    Caro-Ortiz, S., Hens, R., Zuidema, E., Rigutto, M., Dubbeldam, D., & Vlugt, T. J. H. (2019). Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions. Fluid Phase Equilibria, 485, 239-247. https://doi.org/10.1016/j.fluid.2018.12.006
  • Open Access
    Dubbeldam, D., Vreede, J., Vlugt, T. J. H., & Calero, S. (2019). Highlights of (bio-)chemical tools and visualization software for computational science. Current Opinion in Chemical Engineering, 23, 1-13. https://doi.org/10.1016/j.coche.2019.02.001
  • Open Access
    Dubbeldam, D., Walton, K. S., Vlugt, T. J. H., & Calero, S. (2019). Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials. Advanced Theory and Simulations, 2(11), Article 1900135. https://doi.org/10.1002/adts.201900135
  • Open Access
    Rahbari, A., Hens, R., Jamali, S. H., Ramdin, M., Dubbeldam, D., & Vlugt, T. J. H. (2019). Effect of truncating electrostatic interactions on predicting thermodynamic properties of water-methanol systems. Molecular Simulation, 45(4-5), 336-350. https://doi.org/10.1080/08927022.2018.1547824
  • Open Access
    Becker, T. M., Lin, L.-C., Dubbeldam, D., & Vlugt, T. J. H. (2018). Polarizable Force Field for CO2 in M-MOF-74 Derived from Quantum Mechanics. Journal of Physical Chemistry C, 122(42), 24488-24498. https://doi.org/10.1021/acs.jpcc.8b08639
  • Open Access
    Rahbari, A., Hens, R., Nikolaidis, I. K., Poursaeidesfahani, A., Ramdin, M., Economou, I. G., Moultos, O. A., Dubbeldam, D., & Vlugt, T. J. H. (2018). Computation of partial molar properties using continuous fractional component Monte Carlo. Molecular Physics, 116(21-22), 3331-3344. https://doi.org/10.1080/00268976.2018.1451663
  • Open Access
    Matito-Martos, I., Rahbari, A., Martin-Calvo, A., Dubbeldam, D., Vlugt, T. J. H., & Calero, S. (2018). Adsorption equilibrium of nitrogen dioxide in porous materials. Physical Chemistry Chemical Physics, 20(6), 4189-4199. https://doi.org/10.1039/c7cp08017d
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