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Results: 172
Number of items: 172
  • Open Access
    Becker, T. M., Heinen, J., Dubbeldam, D., Lin, L.-C., & Vlugt, T. J. H. (2017). Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74. The Journal of Physical Chemistry. C, 121(8), 4659-4673. https://doi.org/10.1021/acs.jpcc.6b12052
  • 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
    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
  • 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
  • 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
  • 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
    Balestra, S. R. G., Bueno-Perez, R., Hamad, S., Dubbeldam, D., Ruiz-Salvador, A. R., & Calero, S. (2016). Controlling Thermal Expansion: A Metal-Organic Frameworks Route. Chemistry of Materials, 28(22), 8296-8304. https://doi.org/10.1021/acs.chemmater.6b03457
  • 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
    Vicent-Luna, J. M., Dubbeldam, D., Gómez-Álvarez, P., & Calero, S. (2016). Aqueous solutions of ionic liquids: microscopic assembly. ChemPhysChem, 17(3), 380-386. https://doi.org/10.1002/cphc.201501022
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