Effect of water loading on the stability of pristine and defective UiO-66 von Acuna-Yeomans, E., Goosen, P. J., Gutiérrez-Sevillano, J. J., Dubbeldam, D., Calero, S.

Volltext

RASPA3: A Monte Carlo code for computing adsorption and diffusion in nanoporous materials and thermodynamics properties of fluids von Ran, Y. A., Sharma, S., Balestra, S. R. G., Li, Z., Calero, S., Vlugt, T. J. H., Snurr, R. Q., Dubbeldam, D.

Volltext

Method for Analyzing Structural Changes of Flexible Metal−Organic Frameworks Induced by Adsorbates von Dubbeldam, D, Krishna, R, Snurr, R. Q

Volltext

Diffusion Patterns in Zeolite MFI: The Cation Effect von Perez-Carbajo, J, Dubbeldam, D, Calero, S, Merkling, P. J

Volltext

Modeling Adsorption and Self-Diffusion of Methane in LTA Zeolites: The Influence of Framework Flexibility von García-Sánchez, A, Dubbeldam, D, Calero, S

Volltext

Improving Ammonia Production Using Zeolites von Matito-Martos, I, García-Reyes, J, Martin-Calvo, A, Dubbeldam, D, Calero, S

Volltext

United Atom Force Field for Alkanes in Nanoporous Materials von Dubbeldam, D, Calero, S, Vlugt, T. J. H, Krishna, R, Maesen, T. L. M, Smit, B

Volltext

Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials von Beerdsen, E, Dubbeldam, D, Smit, B

Volltext

Adsorption equilibrium of nitrogen dioxide in porous materials von Matito-Martos, I, Rahbari, A, Martin-Calvo, A, Dubbeldam, D, Vlugt, T J H, Calero, S

Volltext

Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions von Vlugt, T. J. H, García-Pérez, E, Dubbeldam, D, Ban, S, Calero, S

Volltext

Self-Diffusion Studies in CuBTC by PFG NMR and MD Simulations von Wehring, M, Gascon, J, Dubbeldam, D, Kapteijn, F, Snurr, R. Q, Stallmach, F

Volltext

Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory von Dubbeldam, D, Beerdsen, E, Vlugt, T J H, Smit, B

Volltext

Simulation Study of Structural Changes in Zeolite RHO von Balestra, S. R. G, Gutiérrez-Sevillano, J. J, Merkling, P. J, Dubbeldam, D, Calero, S

Volltext

A computational study of CO2, N2, and CH4 adsorption in zeolites von García-Pérez, E., Parra, J. B., Ania, C. O., García-Sánchez, A., van Baten, J. M., Krishna, R., Dubbeldam, D., Calero, S.

Volltext

Performance of Chiral Zeolites for Enantiomeric Separation Revealed by Molecular Simulation von Castillo, J. M, Vlugt, T. J. H, Dubbeldam, D, Hamad, S, Calero, S

Volltext

Zeolite Force Fields and Experimental Siliceous Frameworks in a Comparative Infrared Study von Bueno-Pérez, R, Calero, S, Dubbeldam, D, Ania, C. O, Parra, J. B, Zaderenko, A. P, Merkling, P. J

Volltext

Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials von Dubbeldam, D, Beerdsen, E, Calero, S, Smit, B

Volltext

Influence of Cation Na/Ca Ratio on Adsorption in LTA 5A:  A Systematic Molecular Simulation Study of Alkane Chain Length von García-Pérez, E, Dubbeldam, D, Maesen, T. L. M, Calero, S

Volltext

Understanding cage effects in the n-alkane conversion on zeolites von Maesen, Theo L.M., Beerdsen, Edith, Calero, Sofia, Dubbeldam, David, Smit, Berend

Volltext

Unraveling the Argon Adsorption Processes in MFI-Type Zeolite von García-Pérez, E., Parra, J. B., Ania, C. O., Dubbeldam, D., Vlugt, T. J. H., Castillo, J. M., Merkling, P. J., Calero, S.

Volltext