Photographer: Bob Bronshoff

dr. D. (David) Dubbeldam


  • Faculty of Science
    HIMS
  • Visiting address
    Science Park A
    Science Park 904  Amsterdam
    Room number: C2.218
  • Postal address:
    Postbus  94157
    1090 GD  Amsterdam
  • D.Dubbeldam@uva.nl
    T: 0205255054

2017

  • 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. DOI: 10.1021/acs.jctc.6b01193 
  • Becker, T. M., Heinen, J., Dubbeldam, D., Lin, L-C., & Vugt, 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. DOI: 10.1021/acs.jpcc.6b12052 
  • 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. DOI: 10.1016/j.fluid.2016.11.015 
  • Luna-Triguero, A., Manuel Vicent-Luna, J., Becker, T. M., Vlugt, T. J. H., Dubbeldam, D., Gomez-Alvarez, P., & Calero, S. (2017). Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)-MOF-74. CHEMISTRYSELECT, 2(2), 665-672. DOI: 10.1002/slct.201601095 
  • 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. DOI: 10.1080/08927022.2016.1244607 

2016

  • Heinen, J., Burtch, N. C., Walton, K. S., Guerra, C. F., & 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. DOI: 10.1002/chem.201603895 
  • 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. DOI: 10.1021/acs.chemmater.6b03457 
  • 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. DOI: 10.1016/j.jocs.2015.08.010 
  • Ramdin, M., Chen, Q., Balaji, S. P., Manuel Vicent-Luna, J., Torres-Knoop, A., Dubbeldam, D., ... Vlugt, T. J. H. (2016). Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations. Journal of Computational Science, 15, 74-80. DOI: 10.1016/j.jocs.2015.09.002 
  • Ramdin, M., Balaji, S. P., Manuel Vicent-Luna, J., Torres-Knoop, A., Chen, Q., Dubbeldam, D., ... Vlugt, T. J. H. (2016). Computing bubble-points of CO2/CH4 gas mixtures in ionic liquids from Monte Carlo simulations. Fluid Phase Equilibria, 418, 100-107. DOI: 10.1016/j.fluid.2015.09.041 
  • Torres-Knoop, A., Burtch, N. C., Poursaeidesfahani, A., Balaji, S. P., Kools, R., Smit, F. X., ... 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. DOI: 10.1021/acs.jpcc.5b11607 
  • 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. DOI: 10.1021/acs.jctc.5b01230 
  • Dubbeldam, D., Calero, S., Ellis, D. E., & Snurr, R. Q. (2016). RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Molecular Simulation, 42(2), 81-101. DOI: 10.1080/08927022.2015.1010082  [details] 
  • 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. DOI: 10.1039/c5dt03399c  [details] 
  • 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. DOI: 10.1021/acs.jpcc.5b11606  [details] 
  • Vicent-Luna, J. M., Dubbeldam, D., Gómez-Álvarez, P., & Calero, S. (2016). Aqueous solutions of ionic liquids: microscopic assembly. ChemPhysChem, 17(3), 380-386. DOI: 10.1002/cphc.201501022  [details] 

2015

  • Luna-Triguero, A., Vicent-Luna, J. M., Dubbeldam, D., Gomez-Alvarez, P., & Calero, S. (2015). Understanding and Exploiting Window Effects for Adsorption and Separations of Hydrocarbons. The Journal of Physical Chemistry. C, 119(33), 19236-19243. DOI: 10.1021/acs.jpcc.5b05597 
  • Torres-Knoop, A., Balestra, S. R. G., Krishna, R., Calero, S., & Dubbeldam, D. (2015). Entropic Separations of Mixtures of Aromatics by Selective Face-to-Face Molecular Stacking in One-Dimensional Channels of Metal-Organic Frameworks and Zeolites. ChemPhysChem, 16(3), 532-535. DOI: 10.1002/cphc.201402819  [details] 
  • Torres-Knoop, A., & Dubbeldam, D. (2015). Exploiting large-pore metal-organic frameworks for separations through entropic molecular mechanisms. ChemPhysChem, 16(10), 2046-2067. DOI: 10.1002/cphc.201500195  [details] 
  • Torres-Knoop, A., Heinen, J., Krishna, R., & Dubbeldam, D. (2015). Entropic Separation of Styrene/Ethylbenzene Mixtures by Exploitation of Subtle Differences in Molecular Configurations in Ordered Crystalline Nanoporous Adsorbents. Langmuir, 31(12), 3771-3778. DOI: 10.1021/acs.langmuir.5b00363  [details] 
  • Balaji, S. P., Gangarapu, S., Ramdin, M., Torres-Knoop, A., Zuilhof, H., Goetheer, E. L. V., ... Vlugt, T. J. H. (2015). Simulating the Reactions of CO2 in Aqueous Monoethanolamine Solution by Reaction Ensemble Monte Carlo Using the Continuous Fractional Component Method. Journal of Chemical Theory and Computation, 11(6), 2661-2669. DOI: 10.1021/acs.jctc.5b00160  [details] 
  • Balestra, S. R. G., Hamad, S., Ruiz-Salvador, A. R., Domínguez-García, V., Merkling, P. J., Dubbeldam, D., & Calero, S. (2015). Understanding nanopore window distortions in the reversible molecular valve zeolite RHO. Chemistry of Materials, 27(16), 5657-5667. DOI: 10.1021/acs.chemmater.5b02103  [details] 
  • Bueno-Perez, R., Gutiérrez-Sevillano, J. J., Dubbeldam, D., Merkling, P. J., & Calero, S. (2015). Separation of amyl alcohol isomers in ZIF-77. ChemPhysChem, 16(13), 2735-2738. DOI: 10.1002/cphc.201500319  [details] 
  • Burtch, N. C., Dubbeldam, D., & Walton, K. S. (2015). Investigating water and framework dynamics in pillared MOFs. Molecular Simulation, 41(16-17), 1379-1387. DOI: 10.1080/08927022.2015.1030861 
  • Burtch, N. C., Torres-Knoop, A., Foo, G. S., Leisen, J., Sievers, C., Ensing, B., ... Walton, K. S. (2015). Understanding DABCO Nanorotor Dynamics in Isostructural Metal-Organic Frameworks. The Journal of Physical Chemistry Letters, 6(5), 812-816. DOI: 10.1021/jz502653y  [details] 
  • Ramdin, M., Balaji, S. P., Torres-Knoop, A., Dubbeldam, D., de Loos, T. W., & Vlugt, T. J. H. (2015). Solubility of natural gas species in ionic liquids and commercial solvents: experiments and Monte Carlo simulations. Journal of Chemical and Engineering Data, 60(10), 3039-3045. DOI: 10.1021/acs.jced.5b00469  [details] 

2014

  • Dubbeldam, D., Calero, S., & Vlugt, T. J. H. (2014). Exploring new methods and materials for enantioselective separations and catalysis. Molecular Simulation, 40(7-9), 585-598. DOI: 10.1080/08927022.2013.829225  [details] 
  • Torres-Knoop, A., Balaji, S. P., Vlugt, T. J. H., & Dubbeldam, D. (2014). A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMC. Journal of Chemical Theory and Computation, 10(3), 942-952. DOI: 10.1021/ct4009766  [details] 
  • Torres-Knoop, A., Krishna, R., & Dubbeldam, D. (2014). Separating Xylene Isomers by Commensurate Stacking of p-Xylene within Channels of MAF-X8. Angewandte Chemie, International Edition, 53(30), 7774-7778. DOI: 10.1002/anie.201402894  [details] 
  • Bueno-Perez, R., Martin-Calvo, A., Gómez-Álvarez, P., Gutiérrez-Sevillano, J. J., Merkling, P. J., Vlugt, T. J. H., ... Calero, S. (2014). Enantioselective adsorption of ibuprofen and lysine in metal-organic frameworks. Chemical Communications, 50(74), 10849-10852. DOI: 10.1039/c4cc03745f  [details] 
  • Qiao, Z., Torres-Knoop, A., Dubbeldam, D., Fairen-Jimenez, D., Zhou, J., & Snurr, R. Q. (2014). Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework. AIChE Journal, 60(6), 2324-2334. DOI: 10.1002/aic.14415  [details] 

2013

2012

  • Dubbeldam, D., Krishna, R., Calero, S., & Yazaydin, A. Ö. (2012). Computer-assisted screening of ordered crystalline nanoporous adsorbents for separation of alkane isomers. Angewandte Chemie, International Edition, 51(47), 11867-11871. DOI: 10.1002/anie.201205040  [details] 
  • Bueno-Perez, R., Calero, S., Dubbeldam, D., Ania, C. O., Parra, J. B., Zaderenko, A. P., & Merkling, P. J. (2012). Zeolite force fields and experimental siliceous frameworks in a comparative infrared study. The Journal of Physical Chemistry. C, 116(49), 25797-25805. DOI: 10.1021/jp307972r  [details] 
  • Cannon, J. J., Vlugt, T. J. H., Dubbeldam, D., Maruyama, S., & Shiomi, J. (2012). A simulation study on the adsorption properties of linear alkanes on closed nanotube bundles. The journal of Physical Chemistry. B, 116(32), 9812-9819. DOI: 10.1021/jp3039225  [details] 
  • Ford, D. C., Dubbeldam, D., Snurr, R. Q., Kuenzel, V., Wehring, M., Stallmach, F., ... Mueller, U. (2012). Self-diffusion of chain molecules in the metal-organic framework IRMOF-1: simulation and experiment. The Journal of Physical Chemistry Letters, 3(7), 930-933. DOI: 10.1021/jz300141n  [details] 
  • Thornton, A. W., Dubbeldam, D., Liu, M. S., Ladewig, B. P., Hill, A. J., & Hill, M. R. (2012). Feasibility of zeolitic imidazolate framework membranes for clean energy applications. Energy & Environmental Science, 5(6), 7637-7646. DOI: 10.1039/c2ee21743k  [details] 

2011

  • Garcia-Perez, E., Schnell, S. K., Castillo, J. M., Calero, S., Kjelstrup, S., Dubbeldam, D., & Vlugt, T. J. H. (2011). External surface adsorption on silicalite-1 zeolite studied by molecular simulation. The Journal of Physical Chemistry. C, 115(31), 15355-15360. DOI: 10.1021/jp201570z  [details] 
  • Gutiérrez-Sevillano, J. J., Caro-Pérez, A., Dubbeldam, D., & Calero, S. (2011). Molecular simulation investigation into the performance of Cu-BTC metal-organic frameworks for carbon dioxide-methane separations. Physical Chemistry Chemical Physics, 13(45), 20453-20460. DOI: 10.1039/c1cp21761e  [details] 
  • Oxford, G. A. E., Dubbeldam, D., Broadbelt, L. J., & Snurr, R. Q. (2011). Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks. Journal of Molecular Catalysis A-Chemical, 334(1-2), 89-97. DOI: 10.1016/j.molcata.2010.11.001  [details] 

2010

  • Dubbeldam, D., Oxford, G. A. E., Krishna, R., Broadbelt, L. J., & Snurr, R. Q. (2010). Distance and angular holonomic constraints in molecular simulations. Journal of Chemical Physics, 133(3), 034114. DOI: 10.1063/1.3429610  [details] 
  • García-Sánchez, A., Dubbeldam, D., & Calero, S. (2010). Modeling adsorption and self-diffusion of methane in LTA zeolites: the influence of framework flexibility. The Journal of Physical Chemistry. C, 114(35), 15068-15074. DOI: 10.1021/jp1059215  [details] 
  • Vlugt, T. J. H., van den Bergh, J., Dubbeldam, D., & Kapteijn, F. (2010). Reconciling the Relevant Site Model and dynamically corrected Transition State Theory. Chemical Physics Letters, 495(1-3), 77-79. DOI: 10.1016/j.cplett.2010.06.047  [details] 
  • van Erp, T. S., Caremans, T. P., Dubbeldam, D., Martin-Calvo, A., Calero, S., & Martens, J. A. (2010). Enantioselective adsorption in achiral zeolites. Angewandte Chemie, International Edition, 49(17), 3010-3013. DOI: 10.1002/anie.200906083  [details] 
  • van Erp, T. S., Dubbeldam, D., Caremans, T. P., Calero, S., & Martens, J. A. (2010). Effective Monte Carlo scheme for multicomponent gas adsorption and enantioselectivity in nanoporous materials. The Journal of Physical Chemistry Letters, 1(14), 2154-2158. DOI: 10.1021/jz100479p  [details] 
  • van Erp, T. S., Dubbeldam, D., Calero, S., & Martens, J. A. (2010). On the application of chiral amplification via adsorption. Chemical Engineering Science, 65(24), 6478-6485. DOI: 10.1016/j.ces.2010.10.003  [details] 
  • Caremans, T. P., van Erp, T. S., Dubbeldam, D., Castillo, J. M., Martens, J. A., & Calero, S. (2010). Enantioselective adsorption characteristics of aluminum-substituted MFI zeolites. Chemistry of Materials, 22(16), 4591-4601. DOI: 10.1021/cm100672u  [details] 
  • Castillo, J. M., Vlugt, T. J. H., Dubbeldam, D., Hamad, S., & Calero, S. (2010). Performance of chiral zeolites for enantiomeric separation revealed by molecular simulation. The Journal of Physical Chemistry. C, 114(50), 22207-22213. DOI: 10.1021/jp1079394  [details] 
  • Gutiérrez-Sevillano, J. J., Dubbeldam, D., Rey, F., Valencia, S., Palomino, M., Martín-Calvo, A., & Calero, S. (2010). Analysis of the ITQ-12 zeolite performance in propane-propylene separations using a combination of experiments and molecular simulations. The Journal of Physical Chemistry. C, 114(35), 14907-14914. DOI: 10.1021/jp101744k  [details] 
  • Kuhn, J., Castillo-Sanchez, J. M., Gascon, J., Calero, S., Dubbeldam, D., Vlugt, T. J. H., ... Gross, J. (2010). Adsorption and diffusion of water, methanol, and ethanol in all-silica DD3R: experiments and simulations [correction to vol. 113, p. 14290, 2009]. The Journal of Physical Chemistry. C, 114(14), 6877-6878. DOI: 10.1021/jp101882c  [details] 
  • Snurr, R. Q., Yazaydin, A. Ö., Dubbeldam, D., & Frost, H. (2010). Molecular modeling of adsorption and diffusion in metal-organic frameworks. In L. R. MacGillivray (Ed.), Metal-organic frameworks: design and application (pp. 313-339). Hoboken, NJ: Wiley. DOI: 10.1002/9780470606858.ch11  [details] 
  • Wehring, M., Gascon, J., Dubbeldam, D., Kapteijn, F., Snurr, R. Q., & Stallmach, F. (2010). Self-diffusion studies in CuBTC by PFG NMR and MD simulations. The Journal of Physical Chemistry. C, 114(23), 10527-10534. DOI: 10.1021/jp102212w  [details] 

2009

  • Bae, Y-S., Dubbeldam, D., Nelson, A., Walton, K. S., Hupp, J. T., & Snurr, R. Q. (2009). Strategies for Characterization of Large-Pore Metal-Organic Frameworks by Combined Experimental and Computational Methods. Chemistry of Materials, 21(20), 4768-4777. DOI: 10.1021/cm803218f 
  • Kuhn, J., Castillo-Sanchez, J. M., Gascon, J., Calero, S., Dubbeldam, D., Vlugt, T. J. H., ... Gross, J. (2009). Adsorption and Diffusion of Water, Methanol, and Ethanol in All-Silica DD3R: Experiments and Simulation. The Journal of Physical Chemistry. C, 113(32), 14290-14301. DOI: 10.1021/jp901869d 
  • Farrusseng, D., Daniel, C., Gaudillere, C., Ravon, U., Schuurman, Y., Mirodatos, C., ... Snurr, R. Q. (2009). Heats of Adsorption for Seven Gases in Three Metal-Organic Frameworks: Systematic Comparison of Experiment and Simulation. Langmuir, 25(13), 7383-7388. DOI: 10.1021/la900283t 
  • Dubbeldam, D., Ford, D. C., Ellis, D. E., & Snurr, R. Q. (2009). A new perspective on the order-n algorithm for computing correlation functions. Molecular Simulation, 35(12-13), 1084-1097. DOI: 10.1080/08927020902818039 
  • Dubbeldam, D., Krishna, R., & Snurr, R. Q. (2009). Method for analyzing structural changes of flexible metal-organic frameworks induced by adsorbates. The Journal of Physical Chemistry. C, 113(44), 19317-19327. DOI: 10.1021/jp906635f  [details] 
  • García-Sánchez, A., Ania, C. O., Parra, J. B., Dubbeldam, D., Vlugt, T. J. H., Krishna, R., & Calero, S. (2009). Transferable force field for carbon dioxide adsorption in zeolites. The Journal of Physical Chemistry. C, 113(20), 8814-8820. DOI: 10.1021/jp810871f  [details] 
  • Castillo, J. M., Dubbeldam, D., Vlugt, T. J. H., Smit, B., & Calero, S. (2009). Evaluation of various water models for simulation of adsorption in hydrophobic zeolites. Molecular Simulation, 35(12-13), 1067-1076. DOI: 10.1080/08927020902865923 

2008

  • Dubbeldam, D., Galvin, C. J., Walton, K. S., Ellis, D. E., & Snurr, R. Q. (2008). Separation and molecular-level segregation of complex alkane mixtures in metal-organic frameworks. Journal of the American Chemical Society, 130(33), 10884-+. DOI: 10.1021/ja804039c 
  • Garcia-Perez, E., Parra, J. B., Ania, C. O., Dubbeldam, D., Vlugt, T. J. H., Castillo, J. M., ... Calero, S. (2008). Unraveling the argon adsorption processes in MFI-type zeolite. The Journal of Physical Chemistry. C, 112(27), 9976-9979. DOI: 10.1021/jp803753h 
  • Vlugt, T. J. H., Garcia-Perez, E., Dubbeldam, D., Ban, S., & Calero, S. (2008). Computing the heat of adsorption using molecular simulations: The effect of strong Coulombic interactions. Journal of Chemical Theory and Computation, 4(7), 1107-1118. DOI: 10.1021/ct700342k 
  • Walton, K. S., Millward, A. R., Dubbeldam, D., Frost, H., Low, J. J., Yaghi, O. M., & Snurr, R. Q. (2008). Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks. Journal of the American Chemical Society, 130(2), 406-+. DOI: 10.1021/ja076595g 

2007

  • Dubbeldam, D., Frost, H., Walton, K. S., & Snurr, R. Q. (2007). Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1. Fluid Phase Equilibria, 261(1-2), 152-161. DOI: 10.1016/j.fluid.2007.07.042 
  • Dubbeldam, D., & Snurr, R. Q. (2007). Recent developments in the molecular modeling of diffusion in nanoporous materials. Molecular Simulation, 33(4-5), 305-325. DOI: 10.1080/08927020601156418 
  • Dubbeldam, D., Walton, K. S., Ellis, D. E., & Snurr, R. Q. (2007). Exceptional negative thermal expansion in isoreticular metal-organic frameworks. Angewandte Chemie, International Edition, 46(24), 4496-4499. DOI: 10.1002/anie.200700218 
  • Liu, B., Garcia-Perez, E., Dubbeldam, D., Smit, B., & Calero, S. (2007). Understanding Aluminum Location and Non-framework Ions Effects on Alkane Adsorption in Aluminosilicates: A Molecular Simulation Study. The Journal of Physical Chemistry. C, 111(28), 10419-10426. DOI: 10.1021/jp0683521  [details] 
  • Garcia-Perez, E., Parra, J. B., Ania, C. O., García-Sánchez, A., van Baten, J. M., Krishna, R., ... Calero, S. (2007). A computational study of CO2, N2, and CH4 adsorption in zeolites. Adsorption, 13(5-6), 469-476. DOI: 10.1007/s10450-007-9039-z  [details] 
  • Garcia-Perez, E., Dubbeldam, D., Liu, B., Smit, B., & Calero, S. (2007). A computational method to characterize framework aluminum in aluminosilicates. Angewandte Chemie, International Edition, 46(1&2), 276-278. DOI: 10.1002/anie.200603136  [details] 
  • Garcia-Sanchez, A., Garcia-Perez, E., Dubbeldam, D., Krishna, R., & Calero, S. (2007). A simulation study of alkanes in Linde Type A zeolites. ADSORPTION SCIENCE & TECHNOLOGY, 25(6), 417-427.

2006

  • Garcia-Perez, E., Dubbeldam, D., Maesen, T. L. M., & Calero, S. (2006). Influence of cation Na/Ca ratio on adsorption in LTA 5A: A systematic molecular simulation study of alkane chain length. The journal of Physical Chemistry. B, 110(47), 23968-23976. DOI: 10.1021/jp064971y 
  • Beerdsen, E., Dubbeldam, D., & Smit, B. (2006). Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials. The journal of Physical Chemistry. B, 110(45), 22754-22772. DOI: 10.1021/jp0641278  [details] 
  • Beerdsen, E., Dubbeldam, D., & Smit, B. (2006). Understanding Diffusion in Nanoporous Materials. Physical Review Letters, 96, 044501-044501. [details] 
  • Calero, S., Lobato, M. D., Garcia-Perez, E., Mejias, J. A., Lago, S., Vlugt, T. J. H., ... Dubbeldam, D. (2006). A coarse-graining approach for the proton complex in protonated aluminosilicates. The journal of Physical Chemistry. B, 110(12), 5838-5841. DOI: 10.1021/jp060174o  [details] 
  • Dubbeldam, D., Beerdsen, E., Calero, S., & Smit, B. (2006). Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials. The journal of Physical Chemistry. B, 110, 3164-3172. DOI: 10.1021/jp0542470  [details] 
  • Maesen, T. L. M., Beerdsen, E., Calero, S., Dubbeldam, D., & Smit, B. (2006). Understanding cage effects in the n-alkane conversion on zeolites. Journal of Catalysis, 237(2), 278-290. DOI: 10.1016/j.jcat.2005.11.007  [details] 

2005

  • Dubbeldam, D., Beerdsen, E., Vlugt, T. J. H., & Smit, B. (2005). Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory. Journal of Chemical Physics, 122(22). DOI: 10.1063/1.1924548 
  • Beerdsen, E., Dubbeldam, D., & Smit, B. (2005). Molecular Understanding of Diffusion in Confinement. Physical Review Letters, 95(16), 164505/1-164505/4. [details] 
  • Dubbeldam, D., Beerdsen, E., Calero, S., & Smit, B. (2005). Molecular path control in zeolite membranes. Proceedings of the National Academy of Sciences of the United States of America, 102(35), 12317-12320. DOI: 10.1073/pnas.0503908102  [details] 
  • Dubbeldam, D., Beerdsen, E., Vlugt, T. J. H., & Smit, B. (2005). Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory. Journal of Chemical Physics, 122(22), 224712/1-224712/17. [details] 
  • Garcia-Perez, E., Torrens, I. M., Lago, S., Dubbeldam, D., Vlugt, T. J. H., Maesen, T. L. M., ... Calero, S. (2005). Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations. Applied Surface Science, 252(3), 716-722. DOI: 10.1016/j.apsusc.2005.02.103  [details] 

2004

  • Beerdsen, E., Smit, B., & Dubbeldam, D. (2004). Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems. Physical Review Letters, 93(24), 248301/1-248301/4. [details] 
  • Calero, S., Dubbeldam, D., Krishna, R., Smit, B., Vlugt, T. J. H., Denayer, J. F. M., ... Maesen, T. L. M. (2004). Understanding the Role of Sodium during Adsorption: A Force Field for Alkanes in Sodium-Exchanged Faujasites. Journal of the American Chemical Society, 126(36), 11377-11386. DOI: 10.1021/ja0476056  [details] 
  • Calero, S., Schenk, M., Dubbeldam, D., Maesen, T. L. M., & Smit, B. (2004). The selectivity of n-hexane hydroconversion on MOR-, MAZ-, and FAU-type. Journal of Catalysis, 228(1), 121-129. DOI: 10.1016/j.jcat.2004.08.019  [details] 
  • Dubbeldam, D., Maesen, T. L. M., & Smit, B. (2004). Reply to the Comment on "Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects". The journal of Physical Chemistry. B, 108(41), 16330-16330. DOI: 10.1021/jp040487o  [details] 
  • Dubbeldam, D., Calero, S., Vlugt, T. J. H., Krishna, R., Maesen, T. L. M., & Beerdsen, E. (2004). Force Field Parametrization through Fitting on Inflection Points in Isotherms. Physical Review Letters, 93(8), 088302/1-088302/4. [details] 
  • Dubbeldam, D., Calero, S., Vlugt, T. J. H., Krishna, R., Maesen, T. L. M., & Smit, B. (2004). United Atom Force Field for Alkanes in Nanoporous Materials. The journal of Physical Chemistry. B, 108(33), 12301-12313. DOI: 10.1021/jp0376727  [details] 
  • Krishna, R., van Baten, J. M., & Dubbeldam, D. (2004). On the Inflection in the Concentration Dependence of the Maxwell-Stefan diffusivity of CF4 in MFI zeolite. The journal of Physical Chemistry. B, 108, 14820-14822. DOI: 10.1021/jp0465682  [details] 

2003

  • Beerdsen, E., Dubbeldam, D., Smit, B., Vlugt, T. J. H., & Calero, S. (2003). Simulating the effect of nonframework cations on the adsorption of alkanes in MFI-type zeolites. The journal of Physical Chemistry. B, 107(44), 12088-12096. DOI: 10.1021/jp035229q 
  • Beerdsen, E., Dubbeldam, D., Smit, B., Vlugt, T. J. H., & Calero Diaz, S. (2003). Simulating the Effect of Nonframework Cations on the Adsorption of Alkanes in MFI-type Zeolites. The journal of Physical Chemistry. B, 44, 12088-12096. [details] 
  • Dubbeldam, D., & Smit, B. (2003). Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects. The journal of Physical Chemistry. B, 107(44), 12138-12152. DOI: 10.1021/jp035200m  [details] 
  • Dubbeldam, D., Calero Diaz, S., Maesen, T. L. M., & Smit, B. (2003). Incommensurate Diffusion in Confined Systems. Physical Review Letters, 90, 245901-1-245901-4. [details] 
  • Dubbeldam, D., Calero Diaz, S., Maesen, T. L. M., & Smit, B. (2003). Understanding the Window Effect in Zeolite Catalysis. Angewandte Chemie, International Edition, 42, 3624-3626. DOI: 10.1002/anie.200351110 

2002

2001

  • Blaak, R., & Dubbeldam, D. (2001). Boltzmann approximation of transport properties in thermal lattice gases. Physical Review E, 63, 1-12. [details] 
  • Blaak, R., & Dubbeldam, D. (2001). Coupling of thermal and mass diffusion in regular binary thermal lattice gases. Physical Review E, 64, 1-4. [details] 

2000

  • Dubbeldam, D., Hoekstra, A. G., & Sloot, P. M. A. (2000). Dynamic Structure Factor in Single and Two-Species Thermal GBL Lattice Gas. Computer Physics Communications, 129, 13-20. DOI: 10.1016/S0010-4655(00)00088-6  [details] 
  • Bal, H. E., Bhoedjang, R. A. F., Hofman, R. F. H., Jacobs, C. J. H., Kielmann, T., Maassen, J., ... Steen, A. (2000). The Distributed ASCI supercomputer project. Operating Systems Review, 34(4), 76-96. [details] 

1999

  • Dubbeldam, D., Hoekstra, A. G., & Sloot, P. M. A. (1999). Computational aspects of multispecies lattice-gas automata. Lecture Notes in Computer Science, 1593, 339-349. [details] 
  • Dubbeldam, D., Hoekstra, A. G., & Sloot, P. M. A. (1999). Computational aspects of multispecies lattice-gas automata. In J. Kaandorp, M. Boasson, J. F. M. Tonino, & M. G. Vosselman (Eds.), Proceedings of the fifth annual conference of the Advanced School for Computing and Imaging ASCI, June 15-17, 1999. (Vol. June 1999, pp. 267-273). Delft: ASCI. [details] 

2004

  • Calero, S., Schenk, M., Dubbeldam, D., Maesen, T. L. M., & Smit, B. (2004). The selectivity of n-hexane hydroconversion on MOR-, MAZ-, and FAU-type zeolites. Journal of Catalysis, 228(1), 121-129. DOI: 10.1016/j.jcat.2004.08.019  [details] 
  • Calero, S., Dubbeldam, D., Krishna, R., Smit, B., Vlugt, T. J. H., Denayer, J. F. M., ... Maesen, T. L. M. (2004). Understanding the Role of Sodium during Adsorption: A Force Field for Alkanes in Sodium-Exchanged Faujasites. Journal of the American Chemical Society, 126(36), 11377-11386. DOI: 10.1021/ja0476056  [details] 
  • Dubbeldam, D., Maesen, T. L. M., & Smit, B. (2004). Reply to the Comment on "Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects". The journal of Physical Chemistry. B, 108(41), 16330. DOI: 10.1021/jp040487o  [details] 
  • Dubbeldam, D., Calero, S., Vlugt, T. J. H., Krishna, R., Maesen, T. L. M., & Smit, B. (2004). United Atom Force Field for Alkanes in Nanoporous Materials. The journal of Physical Chemistry. B, 108(33), 12301-12313. DOI: 10.1021/jp0376727  [details] 
  • Dubbeldam, D., Calero, S., Vlugt, T. J. H., Krishna, R., Maesen, T. L. M., Beerdsen, E., & Smit, B. (2004). Force field parametrization through fitting on inflection points in isotherms. Physical Review Letters, 93, 088302-1-088302-4. [details] 

2003

  • Dubbeldam, D., Calero, S., Maesen, T. L. M., & Smit, B. (2003). Understanding the window effect in zeolite catalysis. Angewandte Chemie. International edition in English, 42(20), 3624-3626. [details] 

2005

This list of publications is extracted from the UvA-Current Research Information System. Questions? Ask the library  or the Pure staff  of your faculty / institute. Log in to Pure  to edit your publications.
  • No ancillary activities

edit contact information edit tabs