Dr. D. (David) Dubbeldam
Faculty of Science
Van 't Hoff Institute for Molecular Sciences
Visiting address
- Science Park 904
- Room number: C2.233
Postal address
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Postbus 94157
1090 GD Amsterdam
Contact details
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Profile
Curriculum Vitea
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 associate 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.
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In the news
- Dec. 2019, Faculty/Institute Newsletter, Nature Chemistry article "Loading-dependent water effects on the structural properties of water stable MOFs", link
- 24 Sept. 2019, Faculty/Institute Newsletter: "Negative thermal expansion design strategies in metal-organic frameworks", web-link
- 24 Sept. 2019, AlphaGalileo: "Negative thermal expansion design strategies in metal-organic frameworks", web-link
- 1 July 2019, AlphaGalileo: "Looking at leaves: enhancing the performance of MOF materals", web-link
- 26 Juni 2019, Institute Newsletter: "Looking at leaves: enhancing the performance of MOF materials", web-link
- Jan. 2019, Faculty/Institute Newsletter: "Successful International Winter School MolSim-2019", web-link
- 28 Febr. 2018, iRASPA on SklogWiki, the open-edit encyclopedia dedicated to thermodynamics and statistical mechanics: web-link
- 29 March 2018, Folia wetenschap: "Chemicus maakt app om moleculen in 3D te analyseren" door Marleen Hoebe, Folia-link
- 30 March 2018, Macs in Chemistry article: "iRASPA: GPU-accelerated visualization software for materials scientists", Article-link
- March 2018, Institute Newsletter: "Sophisticated free app for molecular visualization", web-link
- 28 March 2018, Emmerce, Industry Wire, "Uitgebreide gratis app voor moleculaire visualisatie", web-link
- 12 April 2018, Delft News-letter: "Geavanceerde gratis app iRASPA voor moleculaire visualisatie", web-link
- May 2016, Faculty and Institute Newsletter: "Cum Laude PhD defence Ariana Torres Knoop", web-link
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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 adsorption isotherms of xylenes adsorbates in MAF-X8 computed with RASPA. links:
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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 of iRASPA. links:
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Reviews and book-chapters
Reviews:
- (Open access) Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials
- (Open access) Highlights of (Bio-)Chemical Tools and Visualization Software for Computational Science
- (Open access) On flexible force fields for metal-organic frameworks: recent developments and future prospects
- Exploiting Large-Pore Metal-Organic Frameworks for Separations using Entropic Molecular Mechanisms
- Exploring New Methods and Materials for Enantioselective Separations and Catalysis
- (Open access) On the inner workings of monte carlo codes
- Recent developments in the molecular modeling of diffusion in nanoporous materials
Book-chapters:
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Supervised theses
- 16 April 2020, Ahmadreza Rahbari, "Thermodynamica of Industrially Relevant Systems: Method Devopment and Applications", link
- 13 Dec. 2019, Tim Becker, "Molecular Simulations of Tunable Materials: Metal-Organic Frameworks & Ionic Liquids, Theory & Application"
- 25 Febr. 2019, Ali Poursaidesfahani, "Zeolite-based separation and production of branched alkanes", link
- 16 October 2018, Jurn Heinen, "Multiscale modeling of metal-organic frameworks", link
- 23 March 2018, Salvador R.G. Balestra, "Atomistic Insights into Flexibility of Nanoporous Materials", link
- 28 April 2016, Ariana Torres-Knoop (cum laude), "Entropy driven separations in nanoporous materials", link
- 23 Nov. 2015, Sayee Prasaad Balaji, "Absorption of Greenhouse Gases in Liquids: A Molecular Approach", link
- 11 July 2013, Juan-Jose Guiterrez-Sevillano, "Computational techniques applied to the study and development of nanoporous materials", link
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Publications
2024
Acuna-Yeomans, E., Gutiérrez-Sevillano, J. J., Dubbeldam, D., & Calero, S. (2024). A simulation study of linker vacancy distribution and its effect on UiO-66 stability. Microporous and Mesoporous Materials, 366, Article 112922. https://doi.org/10.1016/j.micromeso.2023.112922 [details]- Li, Z., Shi, K., Dubbeldam, D., Dewing, M., Knight, C., Vazquez-Mayagoitia, A., & Snurr, R. Q. (2024). Efficient Implementation of Monte Carlo Algorithms on Graphical Processing Units for Simulation of Adsorption in Porous Materials. Journal of Chemical Theory and Computation. https://doi.org/10.1021/acs.jctc.4c01058
- Sharma, S., Rigutto, M. S., Zuidema, E., Agarwal, U., Baur, R., Dubbeldam, D., & Vlugt, T. J. H. (2024). Understanding shape selectivity effects of hydroisomerization using a reaction equilibrium model. Journal of Chemical Physics, 160(21), Article 214708. https://doi.org/10.1063/5.0209210 [details]
- Sharma, S., Sleijfer, J. J., op de Beek, J., van der Zeeuw, S., Zorzos, D., Lasala, S., Rigutto, M. S., Zuidema, E., Agarwal, U., Baur, R., Calero, S., Dubbeldam, D., & Vlugt, T. J. H. (2024). Prediction of Thermochemical Properties of Long-Chain Alkanes Using Linear Regression: Application to Hydroisomerization. Journal of Physical Chemistry B, 128(39), 9619-9629. https://doi.org/10.1021/acs.jpcb.4c05355
- Wasik, D. O., Vicent-Luna, J. M., Luna-Triguero, A., Dubbeldam, D., Vlugt, T. J. H., & Calero, S. (2024). The impact of metal centers in the M-MOF-74 series on carbon dioxide and hydrogen separation. Separation and Purification Technology, 339, Article 126539. https://doi.org/10.1016/j.seppur.2024.126539 [details]
2023
- Acuna-Yeomans, E., Gutierrez-Sevillano, J. J., Calero, S., & Dubbeldam, D. (2023). Evaluation of ZIF-8 flexible force fields for structural and mechanical properties. Microporous and Mesoporous Materials, 348, Article 112406. https://doi.org/10.1016/j.micromeso.2022.112406 [details]
- Sharma, S., Balestra, S. R. G., Baur, R., Agarwal, U., Zuidema, E., Rigutto, M. S., Calero, S., Vlugt, T. J. H., & Dubbeldam, D. (2023). RUPTURA: simulation code for breakthrough, ideal adsorption solution theory computations, and fitting of isotherm models. Molecular Simulation, 49(9), 893-953. https://doi.org/10.1080/08927022.2023.2202757 [details]
- Sharma, S., Rigutto, M. S., Baur, R., Agarwal, U., Zuidema, E., Balestra, S. R. G., Calero, S., Dubbeldam, D., & Vlugt, T. J. H. (2023). Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities. Molecular Physics, 121(19-20), Article e2183721. https://doi.org/10.1080/00268976.2023.2183721 [details]
- Wasik, D. O., Martín-Calvo, A., Gutiérrez-Sevillano, J. J., Dubbeldam, D., Vlugt, T. J. H., & Calero, S. (2023). Enhancement of formic acid production from carbon dioxide hydrogenation using metal-organic frameworks: Monte Carlo simulation study. Chemical engineering journal, 467, Article 143432. https://doi.org/10.1016/j.cej.2023.143432 [details]
2022
- Agarwal, U., Rigutto, M. S., Zuidema, E., Jansen, A. P. J., Poursaeidesfahani, A., Sharma, S., Dubbeldam, D., & Vlugt, T. J. H. (2022). Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case. Journal of Catalysis, 415, 37-50. https://doi.org/10.1016/j.jcat.2022.09.026 [details]
- Rahbari, A., Hartkamp, R., Moultos, O. A., Bos, A., Van Den Broeke, L. J. P., Ramdin, M., Dubbeldam, D., Lyulin, A. V., & Vlugt, T. J. H. (2022). Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics. Journal of Physical Chemistry C, 126(18), 8121–8133. https://doi.org/10.1021/acs.jpcc.2c01226 [details]
- Sławek, A., Jajko, G., Ogorzały, K., Dubbeldam, D., Vlugt, T. J. H., & Makowski, W. (2022). The Influence of UiO-66 Metal–Organic Framework Structural Defects on Adsorption and Separation of Hexane Isomers. Chemistry - A European Journal, 28(29), Article e202200030. https://doi.org/10.1002/chem.202200030 [details]
2021
- Caro-Ortiz, S., Zuidema, E., Rigutto, M., Dubbeldam, D., & Vlugt, T. J. H. (2021). Competitive Adsorption of Xylenes at Chemical Equilibrium in Zeolites. Journal of Physical Chemistry C, 125(7), 4155-4174. https://doi.org/10.1021/acs.jpcc.0c09411 [details]
- Gheorghe, A., Reus, S., Koenis, M., Dubbeldam, D., Woutersen, S., & Tanase, S. (2021). Correction: Role of additives and solvents in the synthesis of chiral isoreticular MOF-74 topologies. Dalton Transactions, 50(35), 12332. https://doi.org/10.1039/d1dt90146j
- Gutierrez-Sevillano, J. J., Martin-Calvo, A., Dubbeldam, D., & Calero, S. (2021). Modifying the hydrophobic nature of MAF-6. Separation and Purification Technology, 277, Article 119422. https://doi.org/10.1016/j.seppur.2021.119422 [details]
- Polat, H. M., Salehi, H. S., Hens, R., Wasik, D. O., Rahbari, A., de Meyer, F., Houriez, C., Coquelet, C., Calero, S., Dubbeldam, D., Moultos, O. A., & Vlugt, T. J. H. (2021). New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves. Journal of Chemical Information and Modeling, 61(8), 3752-3757. https://doi.org/10.1021/acs.jcim.1c00652 [details]
- Rahbari, A., Garcia-Navarro, J. C., Ramdin, M., van den Broeke, L. J. P., Moultos, O. A., Dubbeldam, D., & Vlugt, T. J. H. (2021). Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen. Journal of Chemical and Engineering Data, 66(5), 2071-2087. https://doi.org/10.1021/acs.jced.1c00020 [details]
- Rahbari, A., Hens, R., Ramdin, M., Moultos, O. A., Dubbeldam, D., & Vlugt, T. J. H. (2021). Recent advances in the continuous fractional component Monte Carlo methodology. Molecular Simulation, 47(10-11), 804-823. Advance online publication. https://doi.org/10.1080/08927022.2020.1828585 [details]
2020
- Burtch, N. C., Walton, I. M., Hungerford, J. T., Morelock, C. R., Jiao, Y., Heinen, J., Chen, Y-S., Yakovenko, A. A., Xu, W., Dubbeldam, D., & Walton, K. S. (2020). In situ visualization of loading-dependent water effects in a stable metal–organic framework. Nature Chemistry, 12(2), 186–192. https://doi.org/10.1038/s41557-019-0374-y [details]
- Caro-Ortiz, S., Hens, R., Zuidema, E., Rigutto, M., Dubbeldam, D., & Vlugt, T. J. H. (2020). Corrigendum to “Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic Interactions” [Fluid Phase Equilib.] 485 (2019) 239–247. Fluid Phase Equilibria, 506, Article 112370. https://doi.org/10.1016/j.fluid.2019.112370
- Caro-Ortiz, S., Zuidema, E., Dekker, D., Rigutto, M., Dubbeldam, D., & Vlugt, T. J. H. (2020). Adsorption of Aromatics in MFI-Type Zeolites: Experiments and Framework Flexibility in Monte Carlo Simulations. Journal of Physical Chemistry C, 124(39), 21782-21797. https://doi.org/10.1021/acs.jpcc.0c06096 [details]
- Gheorghe, A., Strudwick, B., Dawson, D. M., Ashbrook, S. E., Woutersen, S., Dubbeldam, D., & Tanase, S. (2020). Synthesis of Chiral MOF-74 Frameworks by Post-Synthetic Modification by Using an Amino Acid. Chemistry-A European Journal, 26(61), 13957-13965. https://doi.org/10.1002/chem.202002293 [details]
- Hens, R., Rahbari, A., Caro-Ortiz, S., Dawass, N., Erdos, M., Poursaeidesfahani, A., Salehi, H. S., Celebi, A. T., Ramdin, M., Moultos, O. A., Dubbeldam, D., & Vlugt, T. J. H. (2020). Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method. Journal of Chemical Information and Modeling, 60(6), 2678-2682. https://doi.org/10.1021/acs.jcim.0c00334 [details]
- Martin-Calvo, A., Jose Gutierrez-Sevillano, J., Dubbeldam, D., & Calero, S. (2020). Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF-6. Advanced Theory and Simulations, 3(1), Article 1900224. https://doi.org/10.1002/adts.201900224
- Rahbari, A., Hens, R., Moultos, O. A., Dubbeldam, D., & Vlugt, T. J. H. (2020). Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling. Journal of Chemical Theory and Computation, 16(3), 1757-1767. https://doi.org/10.1021/acs.jctc.9b01097 [details]
- Rahbari, A., Josephson, T. R., Sun, Y., Moultos, O. A., Dubbeldam, D., Siepmann, J. I., & Vlugt, T. J. H. (2020). Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation. Fluid Phase Equilibria, 523, Article 112785. https://doi.org/10.1016/j.fluid.2020.112785 [details]
2019
- Burtch, N. C., Baxter, S. J., Heinen, J., Bird, A., Schneemann, A., Dubbeldam, D., & Wilkinson, A. P. (2019). Negative Thermal Expansion Design Strategies in a Diverse Series of Metal-Organic Frameworks. Advanced Functional Materials, 29(48), Article 1904669. https://doi.org/10.1002/adfm.201904669 [details]
- Caro-Ortiz, S., Hens, R., Zuidema, E., Rigutto, M., Dubbeldam, D., & Vlugt, T. J. H. (2019). Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions. Fluid Phase Equilibria, 485, 239-247. Advance online publication. https://doi.org/10.1016/j.fluid.2018.12.006 [details]
- Dubbeldam, D., Vreede, J., Vlugt, T. J. H., & Calero, S. (2019). Highlights of (bio-)chemical tools and visualization software for computational science. Current Opinion in Chemical Engineering, 23, 1-13. https://doi.org/10.1016/j.coche.2019.02.001 [details]
- Dubbeldam, D., Walton, K. S., Vlugt, T. J. H., & Calero, S. (2019). Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials. Advanced Theory and Simulations, 2(11), Article 1900135. Advance online publication. https://doi.org/10.1002/adts.201900135 [details]
- Martin-Calvo, A., Gutierrez-Sevillano, J. J., Dubbeldam, D., & Calero, S. (2019). Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF-6. Advanced Theory and Simulations, 2(11), Article 1900112. Advance online publication. https://doi.org/10.1002/adts.201900112 [details]
- Matito-Martos, I., García-Reyes, J., Martin-Calvo, A., Dubbeldam, D., & Calero, S. (2019). Improving Ammonia Production Using Zeolites. Journal of Physical Chemistry C, 123(30), 18475-18481. https://doi.org/10.1021/acs.jpcc.9b05366 [details]
- Poursaeidesfahani, A., Andres-Garcia, E., de Lange, M., Torres-Knoop, A., Rigutto, M., Nair, N., Kapteijn, F., Gascon, J., Dubbeldam, D., & Vlugt, T. J. H. (2019). Prediction of adsorption isotherms from breakthrough curves. Microporous and Mesoporous Materials, 277, 237-244. https://doi.org/10.1016/j.micromeso.2018.10.037 [details]
- Rahbari, A., Hens, R., Dubbeldam, D., & Vlugt, T. J. H. (2019). Improving the accuracy of computing chemical potentials in CFCMC simulations. Molecular Physics, 117(23-24), 3493-3508. https://doi.org/10.1080/00268976.2019.1631497 [details]
- Rahbari, A., Hens, R., Jamali, S. H., Ramdin, M., Dubbeldam, D., & Vlugt, T. J. H. (2019). Effect of truncating electrostatic interactions on predicting thermodynamic properties of water-methanol systems. Molecular Simulation, 45(4-5), 336-350. Advance online publication. https://doi.org/10.1080/08927022.2018.1547824 [details]
- Tang, Y., Dubbeldam, D., & Tanase, S. (2019). Water-Ethanol and Methanol-Ethanol Separations Using in Situ Confined Polymer Chains in a Metal-Organic Framework. ACS Applied Materials and Interfaces, 11(44), 41383-41393. https://doi.org/10.1021/acsami.9b14367 [details]
- Tang, Y., Dubbeldam, D., Guo, X., Rothenberg, G., & Tanase, S. (2019). Efficient Separation of Ethanol-Methanol and Ethanol-Water Mixtures Using ZIF-8 Supported on a Hierarchical Porous Mixed-Oxide Substrate. ACS Applied Materials and Interfaces, 11(23), 21126-21136. https://doi.org/10.1021/acsami.9b02325 [details]
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. https://doi.org/10.1021/acs.jpcc.8b08639 [details]
- Becker, T. M., Wang, M., Kabra, A., Jamali, S. H., Ramdin, M., Dubbeldam, D., Infante Ferreira, C. A., & 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. https://doi.org/10.1021/acs.iecr.8b00442 [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), Article 1704124. https://doi.org/10.1002/adma.201704124 [details]
- Dubbeldam, D., Calero, S., & Vlugt, T. J. H. (2018). iRASPA: GPU-accelerated visualization software for materials scientists. Molecular Simulation, 44(8), 653-676. https://doi.org/10.1080/08927022.2018.1426855 [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), Article e1363. https://doi.org/10.1002/wcms.1363 [details]
- 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. https://doi.org/10.1021/acsami.8b06604 [details]
- 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. https://doi.org/10.1039/c7cp08017d [details]
- Rahbari, A., Hens, R., Nikolaidis, I. K., Poursaeidesfahani, A., Ramdin, M., Economou, I. G., Moultos, O. A., Dubbeldam, D., & Vlugt, T. J. H. (2018). Computation of partial molar properties using continuous fractional component Monte Carlo. Molecular Physics, 116(21-22), 3331-3344. https://doi.org/10.1080/00268976.2018.1451663 [details]
- 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. Advance online publication. https://doi.org/10.1080/08927022.2017.1391385 [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. Advance online publication. https://doi.org/10.1039/c7qi00734e [details]
2017
- 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 [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. https://doi.org/10.1021/acs.jctc.7b00310 [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. https://doi.org/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. https://doi.org/10.1002/slct.201601095 [details]
- 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. https://doi.org/10.1021/acs.jctc.7b00092 [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. https://doi.org/10.1080/08927022.2016.1244607 [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. https://doi.org/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. https://doi.org/10.1021/acs.jctc.6b01193 [details]
2016
- 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 [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. https://doi.org/10.1016/j.jocs.2015.08.010 [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. https://doi.org/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. https://doi.org/10.1039/c5dt03399c [details]
- 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 [details]
- 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 [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. https://doi.org/10.1021/acs.jpcc.5b11606 [details]
- Ramdin, M., Balaji, S. P., Vicent-Luna, J. M., Torres-Knoop, A., Chen, Q., Dubbeldam, D., Calero, S., de Loos, T. W., & 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. Advance online publication. https://doi.org/10.1016/j.fluid.2015.09.041 [details]
- Ramdin, M., Chen, Q., Balaji, S. P., Manuel Vicent-Luna, J., Torres-Knoop, A., Dubbeldam, D., Calero, S., de Loos, T. W., & 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. https://doi.org/10.1016/j.jocs.2015.09.002
- 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 [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. https://doi.org/10.1002/cphc.201501022 [details]
2015
- Balaji, S. P., Gangarapu, S., Ramdin, M., Torres-Knoop, A., Zuilhof, H., Goetheer, E. L. V., Dubbeldam, D., & 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. https://doi.org/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. https://doi.org/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. https://doi.org/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. https://doi.org/10.1080/08927022.2015.1030861 [details]
- Burtch, N. C., Torres-Knoop, A., Foo, G. S., Leisen, J., Sievers, C., Ensing, B., Dubbeldam, D., & Walton, K. S. (2015). Understanding DABCO Nanorotor Dynamics in Isostructural Metal-Organic Frameworks. The Journal of Physical Chemistry Letters, 6(5), 812-816. https://doi.org/10.1021/jz502653y [details]
- 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. https://doi.org/10.1021/acs.jpcc.5b05597 [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. https://doi.org/10.1021/acs.jced.5b00469 [details]
- Torres-Knoop, A., & Dubbeldam, D. (2015). Exploiting large-pore metal-organic frameworks for separations through entropic molecular mechanisms. ChemPhysChem, 16(10), 2046-2067. https://doi.org/10.1002/cphc.201500195 [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. https://doi.org/10.1002/cphc.201402819 [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]
2014
- Bueno-Perez, R., Martin-Calvo, A., Gómez-Álvarez, P., Gutiérrez-Sevillano, J. J., Merkling, P. J., Vlugt, T. J. H., van Erp, T. S., Dubbeldam, D., & 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]
- 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. https://doi.org/10.1080/08927022.2013.829225 [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. https://doi.org/10.1002/aic.14415 [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. https://doi.org/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, 126(30), 7908-7912. https://doi.org/10.1002/ange.201402894, https://doi.org/10.1002/anie.201402894 [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. https://doi.org/10.1002/anie.201402894, https://doi.org/10.1002/ange.201402894 [details]
2013
- 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. https://doi.org/10.1021/jp4026283 [details]
- 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. https://doi.org/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. https://doi.org/10.1080/08927022.2013.819102 [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. https://doi.org/10.1021/jp406627c [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. https://doi.org/10.1021/jp401017u [details]
- Gutiérrez-Sevillano, J. J., Martín-Calvo, A., Dubbeldam, D., Calero, S., & Hamad, S. (2013). Adsorption of hydrogen sulphide on Metal-Organic Frameworks. RSC Advances, 3(34), 14737-14749. https://doi.org/10.1039/c3ra41682h [details]
2012
- 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. https://doi.org/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. https://doi.org/10.1021/jp3039225 [details]
- Dubbeldam, D., Krishna, R., Calero, S., & Yazaydın, A. Ö. (2012). Computer‐Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers. Angewandte Chemie, International Edition, 51(47), 11867-11871. https://doi.org/10.1002/anie.201205040, https://doi.org/10.1002/ange.201205040 [details]
- Dubbeldam, D., Krishna, R., Calero, S., & Yazaydın, A. Ö. (2012). Computer‐Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers. Angewandte Chemie, 124(47), 12037-12041. https://doi.org/10.1002/ange.201205040, https://doi.org/10.1002/anie.201205040 [details]
- Ford, D. C., Dubbeldam, D., Snurr, R. Q., Kuenzel, V., Wehring, M., Stallmach, F., Kaerger, J., & 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. https://doi.org/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. https://doi.org/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. https://doi.org/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. https://doi.org/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. https://doi.org/10.1016/j.molcata.2010.11.001 [details]
2010
- 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. https://doi.org/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. https://doi.org/10.1021/jp1079394 [details]
- 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. https://doi.org/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. https://doi.org/10.1021/jp1059215 [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. https://doi.org/10.1021/jp101744k [details]
- Kuhn, J., Castillo-Sanchez, J. M., Gascon, J., Calero, S., Dubbeldam, D., Vlugt, T. J. H., Kapteijn, F., & 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. https://doi.org/10.1021/jp101882c
- 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). Wiley. https://doi.org/10.1002/9780470606858.ch11 [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. https://doi.org/10.1016/j.cplett.2010.06.047 [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. https://doi.org/10.1021/jp102212w [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. https://doi.org/10.1002/anie.200906083, https://doi.org/10.1002/ange.200906083 [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, 122(17), 3074-3077. https://doi.org/10.1002/ange.200906083, https://doi.org/10.1002/anie.200906083 [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. https://doi.org/10.1016/j.ces.2010.10.003 [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. https://doi.org/10.1021/jz100479p [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. https://doi.org/10.1021/cm803218f
- 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. https://doi.org/10.1080/08927020902865923
- 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. https://doi.org/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. https://doi.org/10.1021/jp906635f [details]
- Farrusseng, D., Daniel, C., Gaudillere, C., Ravon, U., Schuurman, Y., Mirodatos, C., Dubbeldam, D., Frost, H., & 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
- 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. https://doi.org/10.1021/jp810871f [details]
- Kuhn, J., Castillo-Sanchez, J. M., Gascon, J., Calero, S., Dubbeldam, D., Vlugt, T. J. H., Kapteijn, F., & 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. https://doi.org/10.1021/jp901869d
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-+. https://doi.org/10.1021/ja804039c
- Garcia-Perez, E., Parra, J. B., Ania, C. O., Dubbeldam, D., Vlugt, T. J. H., Castillo, J. M., Merkling, P. J., & Calero, S. (2008). Unraveling the argon adsorption processes in MFI-type zeolite. The Journal of Physical Chemistry. C, 112(27), 9976-9979. https://doi.org/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. https://doi.org/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-+. https://doi.org/10.1021/ja076595g
2007
- Dubbeldam, D., & Snurr, R. Q. (2007). Recent developments in the molecular modeling of diffusion in nanoporous materials. Molecular Simulation, 33(4-5), 305-325. https://doi.org/10.1080/08927020601156418
- 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. https://doi.org/10.1016/j.fluid.2007.07.042
- 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. https://doi.org/10.1002/anie.200700218, https://doi.org/10.1002/ange.200700218
- 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. https://doi.org/10.1002/anie.200603136 [details]
- Garcia-Perez, E., Parra, J. B., Ania, C. O., García-Sánchez, A., van Baten, J. M., Krishna, R., Dubbeldam, D., & Calero, S. (2007). A computational study of CO2, N2, and CH4 adsorption in zeolites. Adsorption, 13(5-6), 469-476. https://doi.org/10.1007/s10450-007-9039-z [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. https://doi.org/10.1260/026361707783908274
- 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. https://doi.org/10.1021/jp0683521 [details]
2006
- 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. https://doi.org/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., Maesen, T. L. M., Smit, B., & Dubbeldam, D. (2006). A coarse-graining approach for the proton complex in protonated aluminosilicates. The journal of Physical Chemistry. B, 110(12), 5838-5841. https://doi.org/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. https://doi.org/10.1021/jp0542470 [details]
- 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. https://doi.org/10.1021/jp064971y
- 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. https://doi.org/10.1016/j.jcat.2005.11.007 [details]
2005
- 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., Smit, B., Krishna, R., & Calero, S. (2005). Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations. Applied Surface Science, 252(3), 716-722. https://doi.org/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., Martens, J. A., & 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. https://doi.org/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 zeolites. Journal of Catalysis, 228(1), 121-129. https://doi.org/10.1016/j.jcat.2004.08.019 [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. https://doi.org/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(8), Article 088302. [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. https://doi.org/10.1021/jp0465682 [details]
2003
- 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. https://doi.org/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. https://doi.org/10.1002/anie.200351110
2002
- Blaak, R., & Dubbeldam, D. (2002). Regular Binary Thermal Lattice-Gases. Journal of Statistical Physics, 108(1/2), 283-315. https://doi.org/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
- Bal, H., Bhoedjang, R., Hofman, R., Jacobs, C., Kielmann, T., Maassen, J., van Nieuwpoort, R., Romein, J., Renambot, L., Rühl, T., Veldema, R., Verstoep, K., Baggio, A., Ballintijn, G., Kuz, I., Pierre, G., van Steen, M., Tanenbaum, A., Doornbos, G., ... van der Steen, A. (2000). The Distributed ASCI supercomputer project. Operating Systems Review, 34(4), 76-96. https://doi.org/10.1145/506106.506115 [details]
- 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. https://doi.org/10.1016/S0010-4655(00)00088-6 [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
- 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. https://doi.org/10.1021/jp040487o [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]
2021
- Dubbeldam, D., Calero, S., Vlugt, T. J. H., & Snurr, R. Q. (2021). Molecular Simulations of Adsorption and Diffusion in Crystalline Nanoporous Materials. In V. Gitis, & G. Rothenberg (Eds.), Handbook of Porous Materials: Synthesis, Properties, Modeling and Key Applications (Vol. 2, pp. 199-319). (Materials and Energy; Vol. 16). World Scientific. https://doi.org/10.1142/9789811223396_0004 [details]
Media appearance
- Dubbeldam, D. & Heinen, J. (28-12-2019). Attention for research David Dubbeldam and Jurn Heinen in LongRoom news. Attention for research David Dubbeldam and Jurn Heinen in Phys.org and LongRoom News. http://www.longroom.com/discussion/1644738/negative-thermal-expansion-design-strategies-in-metal-organic-frameworks
- Tang, Y., Dubbeldam, D. & Grecea, S. (18-07-2019). Artificial leaf provides ideal support for adsorbing MO Materials Today. Artificial leaf provides ideal support for adsorbing MO. https://www.materialstoday.com/materials-chemistry/news/artificial-leaf-support-for-adsorbing-mofs/
- Tang, Y., Dubbeldam, D. & Grecea, S. (01-07-2019). Enhancing the performance of metal-organic framework materials Phys Org. Enhancing the performance of metal-organic framework materials. https://phys.org/news/2019-07-metal-organic-framework-materials.html
- Dubbeldam, D. (29-03-2018). App voor moleculaire visualisatie. App voor moleculaire visualisatie. https://www.folia.nl/wetenschap/120254/chemicus-maakt-app-om-moleculen-in-3d-te-analyseren
Others
- Dubbeldam, D. (organiser), Calero, S. (organiser), Vlugt, T. (organiser) & Snurr, R. Q. (organiser) (3-2-2023). iRASPA/RASPA online workshop 2023 (organising a conference, workshop, ...).
- Dubbeldam, D. (organiser), Calero, S. (organiser), Vlugt, T. (organiser) & Snurr, R. Q. (organiser) (20-1-2022). iRASPA/RASPA online workshop 2022 (organising a conference, workshop, ...).
- Dubbeldam, D. (organiser), Calero, S. (organiser), Vlugt, T. (organiser) & Snurr, R. Q. (organiser) (11-1-2021). iRASPA/RASPA Online School/Workshop (organising a conference, workshop, ...).
- Dubbeldam, D. (organiser) (1-7-2019 - 4-7-2019). EUROPE school and Erasmus Mundus Master 'Chemical Nanoengineering', Wroclow (organising a conference, workshop, ...).
- Dubbeldam, D. (host) (15-10-2018). Nicholas Burtch (hosting a visitor).
- Dubbeldam, D. (organiser), Calero, S. (organiser), Vlugt, T. (organiser) & Snurr, R. Q. (organiser) (10-7-2018 - 13-7-2018). USA RASPA School/Workshop, Evanston, IL (organising a conference, workshop, ...).
- Dubbeldam, D. (organiser), Calero, S. (organiser) & Snurr, R. Q. (organiser) (25-6-2018 - 28-6-2018). RASPA school, Delft (organising a conference, workshop, ...).
- Dubbeldam, D. (organiser), Calero, S. (organiser), Vlugt, T. (organiser), Snurr, R. Q. (organiser) & van de Sanden, R. (organiser) (30-5-2017). Differ RASPA Tutorial (organising a conference, workshop, ...).
2024
- Ran, Y. A., Sharma, S., Balestra, S. R. G., Li, Z., Calero, S., Vlugt, T. J. H., Snurr, R. Q. & Dubbeldam, D. (2024). Supporting Information RASPA3: A Monte Carlo Code for Computing Adsorption and Diffusion in Nanoporous Materials and Thermodynamics Properties of Fluids. AIP Publishing. https://doi.org/10.60893/figshare.jcp.26896942.v1
- Sharma, S., Rigutto, M. S., Zuidema, E., Agarwal, U., Baur, R., Dubbeldam, D. & Vlugt, T. (2024). SI part 1. AIP Publishing. https://doi.org/10.60893/figshare.jcp.25733850.v1
- Sharma, S., Rigutto, M. S., Zuidema, E., Agarwal, U., Baur, R., Dubbeldam, D. & Vlugt, T. (2024). SI part 2. AIP Publishing. https://doi.org/10.60893/figshare.jcp.25733853.v1
2023
- Sharma, S., Rigutto, M. S., Baur, R., Agarwal, U., Zuidema, E., Balestra, S. R. G., Calero Diaz, S., Dubbeldam, D. & Vlugt, T. J. H. (14-4-2023). Sample simulation input file and data sets for the article: "Modelling of adsorbate-size dependent explicit isotherms using a segregated approach to account for surface heterogeneities.". 4TU.ResearchData. https://doi.org/10.4121/9f0aec2f-8905-42ae-945d-32fbf4262969.v1
- Agarwal, U., Rigutto, M. S., Zuidema, E., Poursaeidesfahani, A., Sharma, S., Dubbeldam, D., Vlugt, T. J. H. & Jansen, A. P. J. (14-4-2023). Simulation files and data for "Kinetics of zeolite-catalyzed heptane hydroisomerization and hydrocracking with CBMC-modeled adsorption terms: Zeolite Beta as a large pore base case". 4TU.ResearchData. https://doi.org/10.4121/85987b96-79b6-4ccd-a10c-7c4fb52c818f.v1
- Sharma, S., Balestra, S. R. G., Baur, R., Agarwal, U., Zuidema, E., Rigutto, M. S., Calero Diaz, S., Vlugt, T. J. H. & Dubbeldam, D. (14-4-2023). Simulation input files and datasets for the article: "RUPTURA: Simulation Code for Breakthrough, Ideal Adsorption Solution Theory Computations, and Fitting of Isotherm Models".. 4TU.ResearchData. https://doi.org/10.4121/4943dc0f-d908-4215-89ce-b9a6163930d2.v1
2022
- Calero Diaz, S., Vlugt, T. J. H., Polat, H. ., Salehi, H. S., Rahbari, A., Hens, R., Moultos, O. A., De Meyer, F., Wasik, D. O., Houriez, C., Dubbeldam, D. & Coquelet, C. (2022). Sample simulation files for 'New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves'. 4TU.ResearchData. https://doi.org/10.4121/19738834.v1
2020
- Xu, W., Jiao, Y., Walton, I. M., Chen, Y.-S., Dubbeldam, D., Burtch, N. C., Heinen, J., Morelock, C. R., Hungerford, J. T., Walton, K. S. & Yakovenko, A. A. (2020). CCDC 1864840: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc20lj49
- Walton, K. S., Morelock, C. R., Chen, Y.-S., Xu, W., Jiao, Y., Hungerford, J. T., Burtch, N. C., Walton, I. M., Heinen, J., Dubbeldam, D. & Yakovenko, A. A. (2020). CCDC 1864836: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc20lj05
- Yakovenko, A. A., Walton, I. M., Hungerford, J. T., Chen, Y.-S., Burtch, N. C., Jiao, Y., Xu, W., Morelock, C. R., Heinen, J., Walton, K. S. & Dubbeldam, D. (2020). CCDC 1864838: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc20lj27
- Dubbeldam, D., Walton, I. M., Hungerford, J. T., Burtch, N. C., Morelock, C. R., Walton, K. S., Jiao, Y., Yakovenko, A. A., Xu, W., Chen, Y.-S. & Heinen, J. (2020). CCDC 1864842: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc20lj6c
- Walton, I. M., Xu, W., Hungerford, J. T., Dubbeldam, D., Walton, K. S., Burtch, N. C., Jiao, Y., Chen, Y.-S., Morelock, C. R., Heinen, J. & Yakovenko, A. A. (2020). CCDC 1864841: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc20lj5b
- Heinen, J., Xu, W., Dubbeldam, D., Jiao, Y., Chen, Y.-S., Walton, K. S., Yakovenko, A. A., Morelock, C. R., Hungerford, J. T., Burtch, N. C. & Walton, I. M. (2020). CCDC 1864833: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc20lhx1
- Walton, I. M., Yakovenko, A. A., Xu, W., Jiao, Y., Hungerford, J. T., Morelock, C. R., Burtch, N. C., Walton, K. S., Dubbeldam, D., Chen, Y.-S. & Heinen, J. (2020). CCDC 1864837: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc20lj16
- Jiao, Y., Morelock, C. R., Walton, K. S., Chen, Y.-S., Burtch, N. C., Yakovenko, A. A., Hungerford, J. T., Heinen, J., Xu, W., Walton, I. M. & Dubbeldam, D. (2020). CCDC 1864835: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc20lhz3
- Xu, W., Heinen, J., Chen, Y.-S., Walton, K. S., Hungerford, J. T., Morelock, C. R., Walton, I. M., Yakovenko, A. A., Burtch, N. C., Jiao, Y. & Dubbeldam, D. (2020). CCDC 1864834: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc20lhy2
- Yakovenko, A. A., Walton, K. S., Dubbeldam, D., Hungerford, J. T., Chen, Y.-S., Walton, I. M., Burtch, N. C., Morelock, C. R., Xu, W., Jiao, Y. & Heinen, J. (2020). CCDC 1864839: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc20lj38
2018
- Teat, S. J., Tang, Y., Tasiopoulos, A. J., Dubbeldam, D., Kourtellaris, A., Rothenberg, G. & Grecea, S. (2018). CCDC 1582902: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc1q44cc
- Teat, S. J., Rothenberg, G., Tang, Y., Grecea, S., Kourtellaris, A., Dubbeldam, D. & Tasiopoulos, A. J. (2018). CCDC 1582901: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc1q44bb
- Dubbeldam, D., Teat, S. J., Tasiopoulos, A. J., Grecea, S., Kourtellaris, A., Tang, Y. & Rothenberg, G. (2018). CCDC 1582903: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc1q44dd
- Rothenberg, G., Kourtellaris, A., Teat, S. J., Dubbeldam, D., Tang, Y., Tasiopoulos, A. J. & Grecea, S. (2018). CCDC 1586997: Experimental Crystal Structure Determination. The Cambridge Structural Database. https://doi.org/10.5517/ccdc.csd.cc1q8dgv
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Ancillary activities
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Acuna-Yeomans, E., Gutiérrez-Sevillano, J. J., Dubbeldam, D., & Calero, S. (2024). A simulation study of linker vacancy distribution and its effect on UiO-66 stability. Microporous and Mesoporous Materials, 366, Article 112922.