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dhr. dr. D. (David) Dubbeldam

Faculteit der Natuurwetenschappen, Wiskunde en Informatica
Van 't Hoff Institute for Molecular Sciences
Fotograaf: Bob Bronshoff

Bezoekadres
  • Science Park 904
  • Kamernummer: C2.221
Postadres
  • Postbus 94157
    1090 GD Amsterdam
Contactgegevens
  • iRASPA

    iRASPA is a visualization package (with editing capabilities) aimed at material science. Examples of materials are metals, metal-oxides, ceramics, biomaterials, zeolites, clays, and metal-organic frameworks. iRASPA is exclusively for macOS and as such can leverage the latest visualization technologies with stunning performance. iRASPA extensively utilizes GPU computing. For example, void-fractions and surface areas can be computed in a fraction of a second for small/medium structures and in a few seconds for very large unit cells. It can handle large structures (hundreds of thousands of atoms), including ambient occlusion, with high frame rates.

    Screenshot van iRASPA.

    iRASPA website

  • RASPA

    RASPA is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials. The code implements the latest state-of-the-art algorithms for Molecular Dynamics and Monte Carlo in various ensembles including symplectic/measure-preserving integrators, Ewald summation, Configurational-Bias Monte Carlo, Continuous Fractional Component Monte Carlo, Reactive Monte Carlo, and Baker's minimization. Applications of RASPA include computing coexistence properties, adsorption isotherms for single and multiple components, self- and collective diffusivities, reaction systems, and visualization.

    After 10 years of development, the software is now released under the GNU General Public License in 2016 (D. Dubbeldam, S. Calero, D.E. Ellis, R.Q. Snurr, Mol. Simulat.2016). The package is now in use by over 30 research groups and institutions, including groups at the University of Amsterdam, Delft University of Technology, Georgia Tech (Atlanta, USA), Northwestern University (Evanston, USA), Shell (Amsterdam), and CSIRO (Melbourne, Australia).

    Credits: RASPA has been created by David Dubbeldam (University of Amsterdam, The Netherlands), Sofia Calero (University Pablo de Olavide, Sevilla, Spain), Thijs Vlugt (Delft University of Technology, The Netherlands), and Randall Q. Snurr (Northwestern University, Evanston, USA).

    Mixture xylene isothermen in MAF-X8 berekend met RASPA.

    RASPA github

    Article in Molecular Simulation journal

  • Profiel

    Biography

    David Dubbeldam was born in Krimpen a/d Lek. He received a BSE and PhD from the University of Amsterdam, in computer science and computational chemistry,  respectively. He completed his graduate work under the direction of Prof. Dr. Ir. B. Smit and worked with Prof. R.Q. Snurr during his post-doctoral study. Currently, he works as assistant professor and VIDI laureate at the University of Amsterdam in the computational chemistry group. In 2011, he received the prestigious NWO VIDI grant (1 million euros) for a 5 year period to start up a group working on design and modeling of metal-organic frameworks.  His group has developed the simulation code RASPA (a Monte-Carlo, Molecular Dynamics, and optimization code) and the macOS visualization app iRASPA.

    Research interests

    My research focuses broadly on the design and modeling of next-generation multifunctional, porous materials with molecule-specific properties for adsorption applications. Target applications include adsorption separations, air purification, carbon dioxide capture, energy storage, chemical sensing, and catalysis. I focus on developing new improved materials but also on elucidating the physical processes at the molecular level. Force field and method development are important aspects to make the simulations efficient, reliable, and predictive.

    Teaching activities

    • Numerical techniques, MSc.
    • Introduction to Scientific Computing for Chemists, Bsc.
    • Scientific Computing and Programming, Msc.
    • Understanding Molecular Simulation, Msc.
  • Publicaties

    2018

    • 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. DOI: 10.1021/acs.jpcc.8b08639 [details]
    • Burtch, N. C., Heinen, J., Bennett, T. D., Dubbeldam, D., & Allendorf, M. D. (2018). Mechanical Properties in Metal-Organic Frameworks: Emerging Opportunities and Challenges for Device Functionality and Technological Applications. Advanced materials, 30(37), [1704124]. https://doi.org/10.1002/adma.201704124 [details]
    • 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). DOI: 10.1002/wcms.1363
    • 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. DOI: 10.1021/acsami.8b06604
    • Becker, T. M., Wang, M., Kabra, A., Jamali, S. H., Ramdin, M., Dubbeldam, D., ... Vlugt, T. J. H. (2018). Absorption Refrigeration Cycles with Ammonia-Ionic Liquid Working Pairs Studied by Molecular Simulation. Industrial & Engineering Chemistry Research, 57(15), 5442-5452. DOI: 10.1021/acs.iecr.8b00442 [details]
    • Tang, Y., Kourtellaris, A., Tasiopoulos, A. J., Teat, S. J., Dubbeldam, D., Rothenberg, G., & Tanase, S. (2018). Selective CO2 adsorption in water-stable alkaline-earth based metal-organic frameworks. Inorganic Chemistry Frontiers, 5(3), 541-549. DOI: 10.1039/c7qi00734e
    • Matito-Martos, I., Rahbari, A., Martin-Calvo, A., Dubbeldam, D., Vlugt, T. J. H., & Calero, S. (2018). Adsorption equilibrium of nitrogen dioxide in porous materials. Physical Chemistry Chemical Physics, 20(6), 4189-4199. DOI: 10.1039/c7cp08017d
    • Dubbeldam, D., Calero, S., & Vlugt, T. J. H. (2018). iRASPA: GPU-accelerated visualization software for materials scientists. Molecular Simulation, 44(8), 653-676. DOI: 10.1080/08927022.2018.1426855
    • Rahbari, A., Hens, R., Nikolaidis, I. K., Poursaeidesfahani, A., Ramdin, M., Economou, I. G., ... Vlugt, T. J. H. (2018). Computation of partial molar properties using continuous fractional component Monte Carlo. Molecular Physics, 116(21-22, SI), 3331-3344. DOI: 10.1080/00268976.2018.1451663
    • Rahbari, A., Poursaeidesfahani, A., Torres-Knoop, A., Dubbeldam, D., & Vlugt, T. J. H. (2018). Chemical potentials of water, methanol, carbon dioxide and hydrogen sulphide at low temperatures using continuous fractional component Gibbs ensemble Monte Carlo. Molecular Simulation, 44(5), 405-414. DOI: 10.1080/08927022.2017.1391385

    2017

    • 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. DOI: 10.1021/acs.jctc.7b00092 [details]
    • 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. DOI: 10.1016/j.jcat.2017.07.005 [details]
    • 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 [details]
    • 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 [details]
    • 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 [details]
    • 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. DOI: 10.1002/slct.201601095 [details]
    • 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. DOI: 10.1021/acs.jctc.7b00310 [details]
    • 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 [details]
    • 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., Vicent-Luna, J. M., 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 [details]
    • 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 [details]
    • 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., Gómez-Álvarez, 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 [details]
    • 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. https://doi.org/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. https://doi.org/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

    • Burtch, N. C., Jasuja, H., Dubbeldam, D., & Walton, K. S. (2013). Molecular-level Insight into Unusual Low Pressure CO2 Affinity in Pillared Metal-Organic Frameworks. Journal of the American Chemical Society, 135(19), 7172-7180. DOI: 10.1021/ja310770c [details]
    • Dubbeldam, D., Torres Knoop, A., & Walton, K. S. (2013). On the inner workings of Monte Carlo codes. Molecular Simulation, 39(14-15), 1253-1292. DOI: 10.1080/08927022.2013.819102 [details]
    • Gutiérrez Sevillano, J. J., Vicent-Luna, J. M., Dubbeldam, D., & Calero, S. (2013). Molecular Mechanisms for Adsorption in Cu-BTC Metal Organic Framework. The Journal of Physical Chemistry. C, 117(21), 11357-11366. DOI: 10.1021/jp401017u [details]
    • Gutiérrez Sevillano, J. J., Dubbeldam, D., Bellarosa, L., López, N., Liu, X., Vlugt, T. J. H., & Calero, S. (2013). Strategies to Simultaneously Enhance the Hydrostability and the Alcohol-Water Separation Behavior of Cu-BTC. The Journal of Physical Chemistry. C, 117(40), 20706-20714. DOI: 10.1021/jp406627c [details]
    • Balestra, S. R. G., Gutiérrez Sevillano, J. J., Merkling, P. J., Dubbeldam, D., & Calero, S. (2013). Simulation Study of Structural Changes in Zeolite RHO. The Journal of Physical Chemistry. C, 117(22), 11592-11599. DOI: 10.1021/jp4026283 [details]
    • Gutiérrez-Sevillano, J. J., Martin-Calvo, A., Dubbeldam, D., Calero, S., & Hamad, S. (2013). Adsorption of hydrogen sulphide on Metal-Organic Frameworks. RSC Advances, 3(34), 14737-14749. DOI: 10.1039/c3ra41682h [details]

    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. https://doi.org/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. https://doi.org/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

    • Blaak, R., & Dubbeldam, D. (2002). Regular Binary Thermal Lattice-Gases. Journal of Statistical Physics, 108(1/2), 283-315. DOI: 10.1023/A:1015499820944 [details]

    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., Bhoedjang, R., Hofman, R., Jacobs, C., Kielmann, T., Maassen, J., ... van der Steen, A. (2000). The Distributed ASCI supercomputer project. Operating Systems Review, 34(4), 76-96. DOI: 10.1145/506106.506115 [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]

    Mediaoptreden

    • Dubbeldam, D. (28-03-2018). App voor moleculaire visualisatie. App voor moleculaire visualisatie.

    Andere

    • Dubbeldam, D. (host) (15-10-2018). Nicholas Burtch (hosting a visitor).

    2005

    • Dubbeldam, D. (2005). Computer-simulation of adsorption and diffusion of hydrocarbons in zeolites [details]
    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. Log in to Personal Page Publication Selection tool to manage the visibility of your publications on this list.
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