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Results: 173
Number of items: 173
  • 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
    Heinen, J., Burtch, N. C., Walton, K. S., & Dubbeldam, D. (2017). Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor. Journal of Chemical Theory and Computation, 13(8), 3722-3730. https://doi.org/10.1021/acs.jctc.7b00310
  • 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
    Luna-Triguero, A., Vicent-Luna, J. M., Becker, T. M., Vlugt, T. J. H., Dubbeldam, D., Gómez-Álvarez, P., & Calero, S. (2017). Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)-MOF-74. ChemistrySelect, 2(2), 665-672. https://doi.org/10.1002/slct.201601095
  • Becker, T. M., Dubbeldam, D., Lin, L.-C., & Vlugt, T. J. H. (2016). Investigating polarization effects of CO2 adsorption in MgMOF-74. Journal of Computational Science, 15, 86-94. https://doi.org/10.1016/j.jocs.2015.08.010
  • Torres-Knoop, A., Burtch, N. C., Poursaeidesfahani, A., Balaji, S. P., Kools, R., Smit, F. X., Walton, K. S., Vlugt, T. J. H., & Dubbeldam, D. (2016). Optimization of Particle Transfers in the Gibbs Ensemble for Systems with Strong and Directional Interactions Using CBMC, CFCMC, and CB/CFCMC. The Journal of Physical Chemistry. C, 120(17), 9148-9159. https://doi.org/10.1021/acs.jpcc.5b11607
  • Heinen, J., Burtch, N. C., Walton, K. S., Fonseca Guerra, C., & Dubbeldam, D. (2016). Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory. Chemistry-A European Journal, 22(50), 18045-18050. https://doi.org/10.1002/chem.201603895
  • Open Access
    Heinen, J., & Dubbeldam, D. (2016). Understanding and solving disorder in the substitution pattern of amino functionalized MIL-47(V). Dalton Transactions, 45(10), 4309-4315. https://doi.org/10.1039/c5dt03399c
  • Open Access
    Poursaeidesfahani, A., Torres-Knoop, A., Dubbeldam, D., & Vlugt, T. J. H. (2016). Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble. Journal of Chemical Theory and Computation, 12(4), 1481-1490. https://doi.org/10.1021/acs.jctc.5b01230
  • Open Access
    Poursaeidesfahani, A., Torres-Knoop, A., Rigutto, M., Nair, N., Dubbeldam, D., & Vlugt, T. J. H. (2016). Computation of the heat and entropy of adsorption in proximity of inflection points. The Journal of Physical Chemistry. C, 120(3), 1727-1738. https://doi.org/10.1021/acs.jpcc.5b11606
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