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Results: 172
Number of items: 172
  • Open Access
    Heinen, J., Ready, A. D., Bennett, T. D., Dubbeldam, D., Friddle, R. W., & Burtch, N. C. (2018). Elucidating the Variable-Temperature Mechanical Properties of a Negative Thermal Expansion Metal Organic Framework. ACS Applied Materials and Interfaces, 10(25), 21079-21083. https://doi.org/10.1021/acsami.8b06604
  • Open Access
    Heinen, J. (2018). Multiscale modeling of metal-organic frameworks. [Thesis, fully internal, Universiteit van Amsterdam].
  • 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
    Heinen, J., & Dubbeldam, D. (2018). On flexible force fields for metal-organic frameworks: Recent developments and future prospects. Wiley interdisciplinary reviews. Computational molecular science , 8(4), Article e1363. https://doi.org/10.1002/wcms.1363
  • 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
  • Poursaeidesfahani, A., Rahbari, A., Torres-Knoop, A., Dubbeldam, D., & Vlugt, T. J. H. (2017). Computation of thermodynamic properties in the continuous fractional component Monte Carlo Gibbs ensemble. Molecular Simulation, 43(3), 189-195. https://doi.org/10.1080/08927022.2016.1244607
  • Open Access
    Poursaeidesfahani, A., de lange, M. F., Khodadadian, F., Dubbeldam, D., Rigutto, M., Nair, N., & Vlugt, T. J. H. (2017). Product shape selectivity of MFI-type, MEL-type, and BEA-type zeolites in the catalytic hydroconversion of heptane. Journal of Catalysis, 353, 54-62. https://doi.org/10.1016/j.jcat.2017.07.005
  • Open Access
    Jamali, S. H., Ramdin, M., Becker, T. M., Torres-Knoop, A., Dubbeldam, D., Buijs, W., & Vlugt, T. J. H. (2017). Solubility of sulfur compounds in commercial physical solvents and an ionic liquid from Monte Carlo simulations. Fluid Phase Equilibria, 433, 50-55. https://doi.org/10.1016/j.fluid.2016.11.015
  • Open Access
    Torres-Knoop, A., Poursaeidesfahani, A., Vlugt, T. J. H., & Dubbeldam, D. (2017). Behavior of the Enthalpy of Adsorption in Nanoporous Materials Close to Saturation Conditions. Journal of Chemical Theory and Computation, 13(7), 3326-3339. https://doi.org/10.1021/acs.jctc.6b01193
  • Open Access
    Poursaeidesfahani, A., Hens, R., Rahbari, A., Ramdin, M., Dubbeldam, D., & Vugt, T. J. H. (2017). Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble. Journal of Chemical Theory and Computation, 13(9), 4452-4466. https://doi.org/10.1021/acs.jctc.7b00092
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