dhr. dr. D. (David) Dubbeldam

Lijst

Faculteit der Natuurwetenschappen, Wiskunde en Informatica
HIMS
POSTBUS 94157
1090 GD Amsterdam
Kamernummer: C2221A
D.Dubbeldam@uva.nl
T: 0205255054

Publicaties
Nevenwerkzaamheden

refereed(65)
wetenschappelijk(6)
Proefschrift(1)

2015

N.C. Burtch, A. Torres-Knoop, G.S. Foo, J. Leisen, C. Sievers, B. Ensing, D. Dubbeldam & K.S. Walton (2015). Understanding DABCO Nanorotor Dynamics in Isostructural Metal Organic Frameworks. The Journal of Physical Chemistry Letters, 6 (5), 812-816. doi: 10.1021/jz502653y
A. Torres-Knoop, S. R. G. Balestra, R. Krishna, S. Calero & D. Dubbeldam (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
A. Torres-Knoop, J. Heinen, R. Krishna & D. Dubbeldam (2015). Entropic Separation of Styrene/Ethylbenzene Mixtures by Exploitation of Subtle Differences in Molecular Configurations in Ordered Crystalline Nanoporous Adsorbents. Langmuir, 31 (12), 3771-3778. doi: 10.1021/acs.langmuir.5b00363

2014

A. Torres-Knoop, R. Krishna & D. Dubbeldam (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
R. Bueno-Perez, A. Martin-Calvo, P. Gómez-Álvarez, J.J. Gutiérrez-Sevillano, P.J. Merkling, T.J.H. Vlugt, T.S. van Erp, D. Dubbeldam & S. Calero (2014). Enantioselective adsorption of ibuprofen and lysine in metal-organic frameworks. Chemical Communications, 50 (74), 10849-10852. doi: 10.1039/c4cc03745f[go to publisher's site]
A. Torres-Knoop, S.P. Balaji, T.J.H. Vlugt & D. Dubbeldam (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
Z. Qiao, A. Torres-Knoop, D. Dubbeldam, D. Fairen-Jimenez, J. Zhou & R.Q. Snurr (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
D. Dubbeldam, S. Calero & T.J.H. Vlugt (2014). Exploring new methods and materials for enantioselective separations and catalysis. Molecular Simulation, 40 (7-9), 585-598. doi: 10.1080/08927022.2013.829225

2013

D. Dubbeldam, A. Torres Knoop & K.S. Walton (2013). On the inner workings of Monte Carlo codes. Molecular Simulation, 39 (14-15), 1253-1292. doi: 10.1080/08927022.2013.819102
J.J. Gutiérrez Sevillano, D. Dubbeldam, L. Bellarosa, N. López, X. Liu, T.J.H. Vlugt & S. Calero (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
J.J. Gutiérrez-Sevillano, A. Martin-Calvo, D. Dubbeldam, S. Calero & S. Hamad (2013). Adsorption of hydrogen sulphide on Metal-Organic Frameworks. RSC ADVANCES, 3 (34), 14737-14749. doi: 10.1039/C3RA41682H[go to publisher's site]
S. R. G. Balestra, J.J. Gutiérrez Sevillano, P.J. Merkling, D. Dubbeldam & S. Calero (2013). Simulation Study of Structural Changes in Zeolite RHO. The Journal of Physical Chemistry. C, 117 (22), 11592-11599. doi: 10.1021/jp4026283
N.C. Burtch, H. Jasuja, D. Dubbeldam & K.S. Walton (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
J.J. Gutiérrez Sevillano, J.M. Vicent-Luna, D. Dubbeldam & S. Calero (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

2012

R. Bueno-Perez, S. Calero, D. Dubbeldam, C.O. Ania, J.B. Parra, A.P. Zaderenko & P.J. Merkling (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
J.J. Cannon, T.J.H. Vlugt, D. Dubbeldam, S. Maruyama & J. Shiomi (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
A. W. Thornton, D. Dubbeldam, M. S. Liu, B. P. Ladewig, A. J. Hill & M. R. Hill (2012). Feasibility of zeolitic imidazolate framework membranes for clean energy applications. Energy & Environmental Science, 5 (6), 7637-7646. doi: 10.1039/c2ee21743k
D. C. Ford, D. Dubbeldam, R.Q. Snurr, V. Kuenzel, M. Wehring, F. Stallmach, J. Kaerger & U. Mueller (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
D. Dubbeldam, R. Krishna, S. Calero & A.Ö. Yazaydin (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

2011

G.A.E. Oxford, D. Dubbeldam, L.J. Broadbelt & R.Q. Snurr (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
E. Garcia-Perez, S.K. Schnell, J.M. Castillo, S. Calero, S. Kjelstrup, D. Dubbeldam & T.J.H. Vlugt (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
J.J. Gutiérrez-Sevillano, A. Caro-Pérez, D. Dubbeldam & S. Calero (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

2010

R.Q. Snurr, A.Ö. Yazaydin, D. Dubbeldam & H. Frost (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.
J. Kuhn, J.M. Castillo-Sanchez, J. Gascon, S. Calero, D. Dubbeldam, T.J.H. Vlugt, F. Kapteijn & J. Gross (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
M. Wehring, J. Gascon, D. Dubbeldam, F. Kapteijn, R.Q. Snurr & F. Stallmach (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
T.J.H. Vlugt, J. van den Bergh, D. Dubbeldam & F. Kapteijn (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
T.S. van Erp, D. Dubbeldam, T.P. Caremans, S. Calero & J.A. Martens (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
T.P. Caremans, T.S. van Erp, D. Dubbeldam, J.M. Castillo, J.A. Martens & S. Calero (2010). Enantioselective adsorption characteristics of aluminum-substituted MFI zeolites. Chemistry of Materials, 22 (16), 4591-4601. doi: 10.1021/cm100672u
T.S. van Erp, D. Dubbeldam, S. Calero & J.A. Martens (2010). On the application of chiral amplification via adsorption. Chemical Engineering Science, 65 (24), 6478-6485. doi: 10.1016/j.ces.2010.10.003
A. García-Sánchez, D. Dubbeldam & S. Calero (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
J.J. Gutiérrez-Sevillano, D. Dubbeldam, F. Rey, S. Valencia, M. Palomino, A. Martín-Calvo & S. Calero (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
J.M. Castillo, T.J.H. Vlugt, D. Dubbeldam, S. Hamad & S. Calero (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
D. Dubbeldam, G.A.E. Oxford, R. Krishna, L.J. Broadbelt & R.Q. Snurr (2010). Distance and angular holonomic constraints in molecular simulations. Journal of Chemical Physics, 133 (3), 034114.[go to publisher's site]
T.S. van Erp, T.P. Caremans, D. Dubbeldam, A. Martin-Calvo, S. Calero & J.A. Martens (2010). Enantioselective adsorption in achiral zeolites. Angewandte Chemie, International Edition, 49 (17), 3010-3013. doi: 10.1002/anie.200906083

2009

A. García-Sánchez, C.O. Ania, J.B. Parra, D. Dubbeldam, T.J.H. Vlugt, R. Krishna & S. Calero (2009). Transferable force field for carbon dioxide adsorption in zeolites. The Journal of Physical Chemistry. C, 113 (20), 8814-8820.
D. Dubbeldam, R. Krishna & R.Q. Snurr (2009). Method for analyzing structural changes of flexible metal-organic frameworks induced by adsorbates. The Journal of Physical Chemistry. C, 113 (44), 19317-19327.

2007

E. Garcia-Perez, J.B. Parra, C.O. Ania, A. García-Sánchez, J.M. van Baten, R. Krishna, D. Dubbeldam & S. Calero (2007). A computational study of CO2, N2, and CH4 adsorption in zeolites. Adsorption, 13 (5-6), 469-476.
E. Garcia-Perez, D. Dubbeldam, B. Liu, B. Smit & S. Calero (2007). A computational method to characterize framework aluminum in aluminosilicates. Angewandte Chemie, International Edition, 46 (1&2), 276-278.
B. Liu, E. Garcia-Perez, D. Dubbeldam, B. Smit & S. Calero (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.

2006

E. Beerdsen, D. Dubbeldam & B. Smit (2006). Loading Dependence of the Diffusion Coefficient of Methane in Nanoporous Materials. The journal of physical chemistry. B, 110 (45), 22754-22772.
S. Calero, M.D. Lobato, E. Garcia-Perez, J.A. Mejias, S. Lago, T.J.H. Vlugt, Th.L.M. Maesen, B. Smit & D. Dubbeldam (2006). A coarse-graining approach for the proton complex in protonated aluminosilicates. The journal of physical chemistry. B, 110 (12), 5838-5841.
D. Dubbeldam, E. Beerdsen, S. Calero & B. Smit (2006). Dynamically Corrected Transition State Theory Calculations of Self-Diffusion in Anisotropic Nanoporous Materials. The journal of physical chemistry. B, 110, 3164-3172.
E. Beerdsen, D. Dubbeldam & B. Smit (2006). Understanding Diffusion in Nanoporous Materials. Physical Review Letters, 96, 044501-044501.

2005

D. Dubbeldam, E. Beerdsen, T.J.H. Vlugt & B. Smit (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.
E. Garcia-Perez, I.M. Torrens, S. Lago, D. Dubbeldam, T.J.H. Vlugt, Th.L.M. Maesen, B. Smit, R. Krishna & S. Calero (2005). Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations. Applied Surface Science, 252 (3), 716-722.
D. Dubbeldam, E. Beerdsen, S. Calero & B. Smit (2005). Molecular path control in zeolite membranes. Proceedings of the National Academy of Sciences of the United States of America, 102 (35), 12317-12320.
E. Beerdsen, D. Dubbeldam & B. Smit (2005). Molecular Understanding of Diffusion in Confinement. Physical Review Letters, 95 (16), 164505/1-164505/4.

2004

D. Dubbeldam, S. Calero, T.J.H. Vlugt, R. Krishna, Th.L.M. Maesen & B. Smit (2004). United Atom Force Field for Alkanes in Nanoporous Materials. The journal of physical chemistry. B, 108 (33), 12301-12313.
R. Krishna, J.M. van Baten & D. Dubbeldam (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.
D. Dubbeldam, S. Calero, T.J.H. Vlugt, R. Krishna, Th.L.M. Maesen & E. Beerdsen (2004). Force Field Parametrization through Fitting on Inflection Points in Isotherms. Physical Review Letters, 93 (8), 088302/1-088302/4.
E. Beerdsen, B. Smit & D. Dubbeldam (2004). Molecular Simulation of Loading Dependent Slow Diffusion in Confined Systems. Physical Review Letters, 93 (24), 248301/1-248301/4.
S. Calero, M. Schenk, D. Dubbeldam, Th.L.M. Maesen & B. Smit (2004). The selectivity of n-hexane hydroconversion on MOR-, MAZ-, and FAU-type. Journal of Catalysis, 228 (1), 121-129.
D. Dubbeldam, Th.L.M. Maesen & B. Smit (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.
S. Calero, D. Dubbeldam, R. Krishna, B. Smit, T.J.H. Vlugt, J.F.M. Denayer, J.A. Martens & Th.L.M. Maesen (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.

2003

D. Dubbeldam, S. Calero Diaz, Th.L.M. Maesen & B. Smit (2003). Incommensurate Diffusion in Confined Systems. Physical Review Letters, 90, 245901-1-245901-4.
D. Dubbeldam, S. Calero Diaz, Th.L.M. Maesen & B. Smit (2003). Understanding the Window Effect in Zeolite Catalysis. Angewandte Chemie, International Edition, 42, 3624-3626.
E. Beerdsen, D. Dubbeldam, B. Smit, T.J.H. Vlugt & S. Calero Diaz (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.
D. Dubbeldam & B. Smit (2003). Computer Simulation of Incommensurate Diffusion in Zeolites: Understanding Window Effects. The journal of physical chemistry. B, 107 (44), 12138-12152.

2002

R. Blaak & D. Dubbeldam (2002). Regular Binary Thermal Lattice-Gases. Journal of Statistical Physics, 108 (1/2), 283-315.

2001

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

2000

H.E. Bal, R.A.F. Bhoedjang, R.F.H. Hofman, C.J.H. Jacobs, T. Kielmann, J. Maassen, R. van Nieuwpoort, J. Romein, L. Renambot, T. Ruehl, R. Veldema, K. Verstoep, A. Baggio, G. Ballintijn, I. Kuz, G. Pierre, M. van Steen, A.S. Tanenbaum, G. Doornbos, D.M. Germans, H. Spoelder, E.J. Baerends, S. van Gisbergen, H. Afsarmanesh, G.D. van Albada, A.S.Z. Belloum, D. Dubbeldam, Z.W. Hendrikse, L.O. Hertzberger, A.G. Hoekstra, K.A. Iskra, B.D. Kandhai, D.C. Koelma, F. van der Linden, B.J. Overeinder, P.M.A. Sloot, P.F. Spinnato, D.J.H. Epema, A. van Gemund, P.P. Jonker, A. Radulescu, C. van Reeuwijk, H.J. Sips, P.M.W. Knijnenburg, M. Lew, F. Sluiter, L. Wolters, H. Blom & A. Steen (2000). The Distributed ASCI supercomputer project. Operating Systems Review, 34 (4), 76-96.
D. Dubbeldam, A.G. Hoekstra & P.M.A. Sloot (2000). Dynamic Structure Factor in Single and Two-Species Thermal GBL Lattice Gas. Computer Physics Communications, 129, 13-20.

1999

D. Dubbeldam, A.G. Hoekstra & P.M.A. Sloot (1999). Computational aspects of multispecies lattice-gas automata. In M. Bubak, A.G. Hoekstra, P.M.A. Sloot & L.O. Hertzberger (Eds.), High-Performance Computing and Networking (HPCN Europe '99), Amsterdam, The Netherlands Vol. 1593. Lecture Notes in Computer Science (pp. 339-349). Berlin: Springer-Verlag.
D. Dubbeldam, A.G. Hoekstra & P.M.A. Sloot (1999). Computational aspects of multispecies lattice-gas automata. In J. Kaandorp, J.F.M. Tonino, M. Boasson & M.G. Vosselman (Eds.), Proceedings of the fifth annual conference of the Advanced School for Computing and Imaging ASCI, June 15-17, 1999 (pp. 267-273). Delft: ASCI.

2004

S. Calero, M. Schenk, D. Dubbeldam, T. L.M Maesen & B. Smit (2004). The selectivity of n-hexane hydroconversion on MOR-, MAZ-, and FAU-type zeolites. Journal of Catalysis, 228 (1), 121-129.
S. Calero, D. Dubbeldam, R. Krishna, B. Smit,, T.J.H. Vlugt, J.F.M. Denayer, J.A. Martens & T.L.M. Maesen (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.
D. Dubbeldam, S. Calero, T.J.H. Vlugt, R. Krishna, T.L.M. Maesen, E. Beerdsen & B. Smit (2004). Force field parametrization through fitting on inflection points in isotherms. Physical Review Letters, 93, 088302-1-088302-4.
D. Dubbeldam, T. L. M. Maesen & B. Smit (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.
D. Dubbeldam, S. Calero, T.J.H. Vlugt, R. Krishna, T. L. M. Maesen & B. Smit (2004). United Atom Force Field for Alkanes in Nanoporous Materials. The journal of physical chemistry. B, 108 (33), 12301-12313.

2003

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

2005

D. Dubbeldam (2005, October 28). Computer-simulation of adsorption and diffusion of hydrocarbons in zeolites. Universiteit van Amsterdam (256 pag.). Supervisor(s): prof.dr.ir. B. Smit.

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