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David Dubbeldam - Publications

Affiliations: 
University of Amsterdam, Amsterdam, Netherlands 
Area:
Computational Chemistry
Website:
http://molsim.chem.uva.nl/users/dubbeldam/index.html

120 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2018 Becker TM, Lin LC, Dubbeldam D, Vlugt TJH. Polarizable Force Field for CO in M-MOF-74 Derived from Quantum Mechanics. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 122: 24488-24498. PMID 30774742 DOI: 10.1021/acs.jpcc.8b08639  0.8
2018 Becker TM, Luna-Triguero A, Vicent-Luna JM, Lin LC, Dubbeldam D, Calero S, Vlugt TJH. Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74. Physical Chemistry Chemical Physics : Pccp. PMID 30420977 DOI: 10.1039/c8cp05750h  1
2018 Becker TM, Wang M, Kabra A, Jamali SH, Ramdin M, Dubbeldam D, Infante Ferreira CA, Vlugt TJH. Absorption Refrigeration Cycles with Ammonia-Ionic Liquid Working Pairs Studied by Molecular Simulation. Industrial & Engineering Chemistry Research. 57: 5442-5452. PMID 29749996 DOI: 10.1021/acs.iecr.8b00442  0.8
2017 Poursaeidesfahani A, Hens R, Rahbari A, Ramdin M, Dubbeldam D, Vlugt TJH. Efficient application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble. Journal of Chemical Theory and Computation. PMID 28737933 DOI: 10.1021/acs.jctc.7b00092  0.8
2017 Torres-Knoop A, Poursaeidesfahani A, Vlugt TJH, Dubbeldam D. Behavior of the Enthalpy of Adsorption in Nanoporous Materials close to Saturation Conditions. Journal of Chemical Theory and Computation. PMID 28521093 DOI: 10.1021/acs.jctc.6b01193  0.8
2017 Becker TM, Heinen J, Dubbeldam D, Lin LC, Vlugt TJ. Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 121: 4659-4673. PMID 28286598 DOI: 10.1021/acs.jpcc.6b12052  0.8
2016 Balestra SR, Bueno-Perez R, Hamad S, Dubbeldam D, Ruiz-Salvador AR, Calero S. Controlling Thermal Expansion: A Metal-Organic Frameworks Route. Chemistry of Materials : a Publication of the American Chemical Society. 28: 8296-8304. PMID 28190918 DOI: 10.1021/acs.chemmater.6b03457  1
2016 Poursaeidesfahani A, Torres-Knoop A, Dubbeldam D, Vlugt TJ. Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble. Journal of Chemical Theory and Computation. PMID 26928892 DOI: 10.1021/acs.jctc.5b01230  0.64
2016 Poursaeidesfahani A, Torres-Knoop A, Rigutto M, Nair N, Dubbeldam D, Vlugt TJH. Computation of the heat and entropy of adsorption in proximity of inflection points Journal of Physical Chemistry C. 120: 1727-1738. DOI: 10.1021/acs.jpcc.5b11606  1
2015 Vicent-Luna JM, Dubbeldam D, Gómez-Álvarez P, Calero S. Microscopic assembly of aqueous solutions of Ionic Liquids. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26641024 DOI: 10.1002/cphc.201501022  1
2015 Balaji SP, Gangarapu S, Ramdin M, Torres-Knoop A, Zuilhof H, Goetheer EL, Dubbeldam D, Vlugt TJ. 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: 2661-9. PMID 26575563 DOI: 10.1021/acs.jctc.5b00160  0.64
2015 Burtch NC, Torres-Knoop A, Foo GS, Leisen J, Sievers C, Ensing B, Dubbeldam D, Walton KS. Understanding DABCO Nanorotor Dynamics in Isostructural Metal-Organic Frameworks. The Journal of Physical Chemistry Letters. 6: 812-6. PMID 26262657 DOI: 10.1021/jz502653y  0.64
2015 Bueno-Perez R, Gutiérrez-Sevillano JJ, Dubbeldam D, Merkling PJ, Calero S. Separation of Amyl Alcohol Isomers in ZIF-77. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26212572 DOI: 10.1002/cphc.201500319  1
2015 Torres-Knoop A, Dubbeldam D. Exploiting Large-Pore Metal-Organic Frameworks for Separations through Entropic Molecular Mechanisms. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 2046-67. PMID 25990682 DOI: 10.1002/cphc.201500195  1
2015 Torres-Knoop A, Heinen J, Krishna R, Dubbeldam D. Entropic separation of styrene/ethylbenzene mixtures by exploitation of subtle differences in molecular configurations in ordered crystalline nanoporous adsorbents. Langmuir : the Acs Journal of Surfaces and Colloids. 31: 3771-8. PMID 25764506 DOI: 10.1021/acs.langmuir.5b00363  0.68
2015 Torres-Knoop A, Balestra SR, Krishna R, Calero S, Dubbeldam D. Entropic separations of mixtures of aromatics by selective face-to-face molecular stacking in one-dimensional channels of metal-organic frameworks and zeolites. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 16: 532-5. PMID 25504615 DOI: 10.1002/cphc.201402819  1
2015 Burtch NC, Dubbeldam D, Walton KS. Investigating water and framework dynamics in pillared MOFs Molecular Simulation. DOI: 10.1080/08927022.2015.1030861  1
2015 Dubbeldam D, Calero S, Ellis DE, Snurr RQ. RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials Molecular Simulation. DOI: 10.1080/08927022.2015.1010082  1
2015 Burtch NC, Torres-Knoop A, Foo GS, Leisen J, Sievers C, Ensing B, Dubbeldam D, Walton KS. Understanding DABCO nanorotor dynamics in isostructural metal-organic frameworks Journal of Physical Chemistry Letters. 6: 812-816. DOI: 10.1021/jz502653y  1
2015 Luna-Triguero A, Vicent-Luna JM, Dubbeldam D, Gómez-Álvarez P, Calero S. Understanding and Exploiting Window Effects for Adsorption and Separations of Hydrocarbons Journal of Physical Chemistry C. 119: 19236-19243. DOI: 10.1021/acs.jpcc.5b05597  1
2015 Balaji SP, Gangarapu S, Ramdin M, Torres-Knoop A, Zuilhof H, Goetheer ELV, Dubbeldam D, Vlugt TJH. 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: 2661-2669. DOI: 10.1021/acs.jctc.5b00160  1
2015 Ramdin M, Balaji SP, Torres-Knoop A, Dubbeldam D, De Loos TW, Vlugt TJH. Solubility of Natural Gas Species in Ionic Liquids and Commercial Solvents: Experiments and Monte Carlo Simulations Journal of Chemical and Engineering Data. 60: 3039-3045. DOI: 10.1021/acs.jced.5b00469  1
2015 Balestra SRG, Hamad S, Ruiz-Salvador AR, Domínguez-García V, Merkling PJ, Dubbeldam D, Calero S. Understanding Nanopore Window Distortions in the Reversible Molecular Valve Zeolite RHO Chemistry of Materials. 27: 5657-5667. DOI: 10.1021/acs.chemmater.5b02103  1
2015 Ramdin M, Chen Q, Balaji SP, Vicent-Luna JM, Torres-Knoop A, Dubbeldam D, Calero S, de Loos TW, Vlugt TJH. Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations Journal of Computational Science. DOI: 10.1016/j.jocs.2015.09.002  1
2015 Becker TM, Dubbeldam D, Lin LC, Vlugt TJH. Investigating polarization effects of CO2 adsorption in MgMOF-74 Journal of Computational Science. DOI: 10.1016/j.jocs.2015.08.010  1
2015 Ramdin M, Balaji SP, Vicent-Luna JM, Torres-Knoop A, Chen Q, Dubbeldam D, Calero S, de Loos TW, Vlugt TJH. Computing bubble-points of CO2/CH4 gas mixtures in ionic liquids from Monte Carlo simulations Fluid Phase Equilibria. DOI: 10.1016/j.fluid.2015.09.041  1
2015 Torres-Knoop A, Balestra SRG, Krishna R, Calero S, Dubbeldam D. Entropic separations of mixtures of aromatics by selective face-to-face molecular stacking in one-dimensional channels of metal-organic frameworks and zeolites Chemphyschem. DOI: 10.1002/cphc.201402819  1
2015 Dubbeldam D, Walton KS. On the application of classical molecular simulations of adsorption in metal–organic frameworks Metal-Organic Frameworks: Materials Modeling Towards Potential Engineering Applications. 53-112.  1
2014 Torres-Knoop A, Balaji SP, Vlugt TJ, Dubbeldam D. A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMC. Journal of Chemical Theory and Computation. 10: 942-52. PMID 26580173 DOI: 10.1021/ct4009766  0.64
2014 Bueno-Perez R, Martin-Calvo A, Gómez-Álvarez P, Gutiérrez-Sevillano JJ, Merkling PJ, Vlugt TJH, Van Erp TS, Dubbeldam D, Calero S. Enantioselective adsorption of ibuprofen and lysine in metal-organic frameworks Chemical Communications. 50: 10849-10852. PMID 25090236 DOI: 10.1039/c4cc03745f  1
2014 Torres-Knoop A, Krishna R, Dubbeldam D. Separating xylene isomers by commensurate stacking of p-xylene within channels of MAF-X8. Angewandte Chemie (International Ed. in English). 53: 7774-8. PMID 24916723 DOI: 10.1002/anie.201402894  0.68
2014 Dubbeldam D, Calero S, Vlugt TJH. Exploring new methods and materials for enantioselective separations and catalysis Molecular Simulation. 40: 585-598. DOI: 10.1080/08927022.2013.829225  1
2014 Torres-Knoop A, Balaji SP, Vlugt TJH, Dubbeldam D. A comparison of advanced monte carlo methods for open systems: CFCMC vs CBMC Journal of Chemical Theory and Computation. 10: 942-952. DOI: 10.1021/ct4009766  1
2014 Torres-Knoop A, Krishna R, Dubbeldam D. Separating xylene isomers by commensurate stacking of p-xylene within channels of MAF-X8 Angewandte Chemie - International Edition. 53: 7774-7778. DOI: 10.1002/anie.201402894  1
2014 Qiao Z, Torres-Knoop A, Dubbeldam D, Fairen-Jimenez D, Zhou J, Snurr RQ. Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal-organic framework Aiche Journal. 60: 2324-2334. DOI: 10.1002/aic.14415  1
2013 Burtch NC, Jasuja H, Dubbeldam D, Walton KS. Molecular-level insight into unusual low pressure CO2 affinity in pillared metal-organic frameworks. Journal of the American Chemical Society. 135: 7172-80. PMID 23635306 DOI: 10.1021/ja310770c  1
2013 Dubbeldam D, Torres-Knoop A, Walton KS. On the inner workings of monte carlo codes Molecular Simulation. 39: 1253-1292. DOI: 10.1080/08927022.2013.819102  1
2013 Gutiérrez-Sevillano JJ, Martín-Calvo A, Dubbeldam D, Calero S, Hamad S. Adsorption of hydrogen sulphide on Metal-Organic Frameworks Rsc Advances. 3: 14737-14749. DOI: 10.1039/c3ra41682h  1
2013 Gutiérrez-Sevillano JJ, Dubbeldam D, Bellarosa L, López N, Liu X, Vlugt TJH, Calero S. Strategies to simultaneously enhance the hydrostability and the alcohol-water separation behavior of Cu-BTC Journal of Physical Chemistry C. 117: 20706-20714. DOI: 10.1021/jp406627c  1
2013 Balestra SRG, Gutiérrez-Sevillano JJ, Merkling PJ, Dubbeldam D, Calero S. Simulation study of structural changes in zeolite RHO Journal of Physical Chemistry C. 117: 11592-11599. DOI: 10.1021/jp4026283  1
2013 Gutiérrez-Sevillano JJ, Vicent-Luna JM, Dubbeldam D, Calero S. Molecular mechanisms for adsorption in Cu-BTC metal organic framework Journal of Physical Chemistry C. 117: 11357-11366. DOI: 10.1021/jp401017u  1
2012 Ford DC, Dubbeldam D, Snurr RQ, Künzel V, Wehring M, Stallmach F, Kärger J, Müller U. Self-Diffusion of Chain Molecules in the Metal-Organic Framework IRMOF-1: Simulation and Experiment. The Journal of Physical Chemistry Letters. 3: 930-933. PMID 26286423 DOI: 10.1021/jz300141n  0.4
2012 Dubbeldam D, Krishna R, Calero S, Yazaydın AÖ. Computer-assisted screening of ordered crystalline nanoporous adsorbents for separation of alkane isomers. Angewandte Chemie (International Ed. in English). 51: 11867-71. PMID 23086618 DOI: 10.1002/anie.201205040  1
2012 Cannon JJ, Vlugt TJ, Dubbeldam D, Maruyama S, Shiomi J. Simulation study on the adsorption properties of linear alkanes on closed nanotube bundles. The Journal of Physical Chemistry. B. 116: 9812-9. PMID 22764885 DOI: 10.1021/jp3039225  0.44
2012 Thornton AW, Dubbeldam D, Liu MS, Ladewig BP, Hill AJ, Hill MR. Feasibility of zeolitic imidazolate framework membranes for clean energy applications Energy and Environmental Science. 5: 7637-7646. DOI: 10.1039/c2ee21743k  1
2012 Ford DC, Dubbeldam D, Snurr RQ, Künzel V, Wehring M, Stallmach F, Kärger J, Müller U. Self-diffusion of chain molecules in the metal-organic framework IRMOF-1: Simulation and experiment Journal of Physical Chemistry Letters. 3: 930-933. DOI: 10.1021/jz300141n  1
2012 Bueno-Pérez R, Calero S, Dubbeldam D, Ania CO, Parra JB, Zaderenko AP, Merkling PJ. Zeolite force fields and experimental siliceous frameworks in a comparative infrared study Journal of Physical Chemistry C. 116: 25797-25805. DOI: 10.1021/jp307972r  1
2012 Cannon JJ, Vlugt TJH, Dubbeldam D, Maruyama S, Shiomi J. Simulation study on the adsorption properties of linear alkanes on closed nanotube bundles Journal of Physical Chemistry B. 116: 9812-9819. DOI: 10.1021/jp3039225  1
2012 Dubbeldam D, Krishna R, Calero S, Yazaydin AO. Computer-assisted screening of ordered crystalline nanoporous adsorbents for separation of alkane isomers Angewandte Chemie - International Edition. 51: 11867-11871. DOI: 10.1002/anie.201205040  1
2011 Gutiérrez-Sevillano JJ, Caro-Pérez A, Dubbeldam D, Calero S. Molecular simulation investigation into the performance of Cu-BTC metal-organic frameworks for carbon dioxide-methane separations. Physical Chemistry Chemical Physics : Pccp. 13: 20453-60. PMID 21997188 DOI: 10.1039/c1cp21761e  1
2011 Gutiérrez-Sevillano JJ, Caro-Pérez A, Dubbeldam D, Calero S. Molecular simulation investigation into the performance of Cu-BTC metal-organic frameworks for carbon dioxide-methane separations Physical Chemistry Chemical Physics. 13: 20453-20460. DOI: 10.1039/c1cp21761e  1
2011 García-Pérez E, Schnell SK, Castillo JM, Calero S, Kjelstrup S, Dubbeldam D, Vlugt TJH. External surface adsorption on silicalite-1 zeolite studied by molecular simulation Journal of Physical Chemistry C. 115: 15355-15360. DOI: 10.1021/jp201570z  1
2011 Oxford GAE, Dubbeldam D, Broadbelt LJ, Snurr RQ. Elucidating steric effects on enantioselective epoxidation catalyzed by (salen)Mn in metal-organic frameworks Journal of Molecular Catalysis a: Chemical. 334: 89-97. DOI: 10.1016/j.molcata.2010.11.001  1
2010 Dubbeldam D, Oxford GA, Krishna R, Broadbelt LJ, Snurr RQ. Distance and angular holonomic constraints in molecular simulations. The Journal of Chemical Physics. 133: 034114. PMID 20649315 DOI: 10.1063/1.3429610  0.68
2010 Van Erp TS, Caremans TP, Dubbeldam D, Martin-Calvo A, Calero S, Martens JA. Enantioselective adsorption in achiral zeolites Angewandte Chemie - International Edition. 49: 3010-3013. PMID 20301152 DOI: 10.1002/anie.200906083  1
2010 Dubbeldam D, Oxford GAE, Krishna R, Broadbelt LJ, Snurr RQ. Distance and angular holonomic constraints in molecular simulations Journal of Chemical Physics. 133. DOI: 10.1063/1.3429610  1
2010 Van Erp TS, Dubbeldam D, Caremans TP, Calero S, Martens JA. Effective Monte Carlo scheme for multicomponent gas adsorption and enantioselectivity in nanoporous materials Journal of Physical Chemistry Letters. 1: 2154-2158. DOI: 10.1021/jz100479p  1
2010 Castillo JM, Vlugt TJH, Dubbeldam D, Hamad S, Calero S. Performance of chiral zeolites for enantiomeric separation revealed by molecular simulation Journal of Physical Chemistry C. 114: 22207-22213. DOI: 10.1021/jp1079394  1
2010 García-Sánchez A, Dubbeldam D, Calero S. Modeling adsorption and self-diffusion of methane in LTA zeolites: The influence of framework flexibility Journal of Physical Chemistry C. 114: 15068-15074. DOI: 10.1021/jp1059215  1
2010 Wehring M, Gascon J, Dubbeldam D, Kapteijn F, Snurr RQ, Stallmach F. Self-diffusion studies in CuBTC by PFG NMR and MD simulations Journal of Physical Chemistry C. 114: 10527-10534. DOI: 10.1021/jp102212w  1
2010 Kuhn J, Castillo-Sanchez JM, Gascon J, Calero S, Dubbeldam D, Vlugt TJH, Kapteijn F, Gross J. Adsorption and diffusion of water, methanol, and ethanol in all-silica DD3R: Experiments and simulations (The Journal of Physical Chemistry C) Journal of Physical Chemistry C. 114: 6877-6878. DOI: 10.1021/jp101882c  1
2010 Gutiérrez-Sevillano JJ, Dubbeldam D, Rey F, Valencia S, Palomino M, Martín-Calvo A, Calero S. Analysis of the ITQ-12 zeolite performance in propane - Propylene separations using a combination of experiments and molecular simulations Journal of Physical Chemistry C. 114: 14907-14914. DOI: 10.1021/jp101744k  1
2010 Caremans TP, Van Erp TS, Dubbeldam D, Castillo JM, Martens JA, Calero S. Enantioselective adsorption characteristics of aluminum-substituted MFI zeolites Chemistry of Materials. 22: 4591-4601. DOI: 10.1021/cm100672u  1
2010 Vlugt TJH, Van Den Bergh J, Dubbeldam D, Kapteijn F. Reconciling the relevant site model and dynamically corrected transition state theory Chemical Physics Letters. 495: 77-79. DOI: 10.1016/j.cplett.2010.06.047  1
2010 van Erp TS, Dubbeldam D, Calero S, Martens JA. On the application of chiral amplification via adsorption Chemical Engineering Science. 65: 6478-6485. DOI: 10.1016/j.ces.2010.10.003  1
2010 Snurr RQ, Yazaydin AO, Dubbeldam D, Frost H. Molecular Modeling of Adsorption and Diffusion in Metal-Organic Frameworks Metal-Organic Frameworks: Design and Application. 313-339. DOI: 10.1002/9780470606858.ch11  1
2009 Farrusseng D, Daniel C, Gaudillère C, Ravon U, Schuurman Y, Mirodatos C, Dubbeldam D, Frost H, Snurr RQ. Heats of adsorption for seven gases in three metal-organic frameworks: systematic comparison of experiment and simulation. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 7383-8. PMID 19496548 DOI: 10.1021/la900283t  0.4
2009 Castillo JM, Dubbeldam D, Vlugt TJH, Smit B, Calero S. Evaluation of various water models for simulation of adsorption in hydrophobic zeolites Molecular Simulation. 35: 1067-1076. DOI: 10.1080/08927020902865923  1
2009 Dubbeldam D, Ford DC, Ellis DE, Snurr RQ. A new perspective on the order-n algorithm for computing correlation functions Molecular Simulation. 35: 1084-1097. DOI: 10.1080/08927020902818039  1
2009 Farrusseng D, Daniel C, Gaudillère C, Ravon U, Schuurman Y, Mirodatos C, Dubbeldam D, Frost H, Snurr RQ. Heats of adsorption for seven gases in three metal - Organic frameworks: Systematic comparison of experiment and simulation Langmuir. 25: 7383-7388. DOI: 10.1021/la900283t  1
2009 Dubbeldam D, Krishna R, Snurr RQ. Method for analyzing structural changes of flexible metal-organic frameworks induced by adsorbates Journal of Physical Chemistry C. 113: 19317-19327. DOI: 10.1021/jp906635f  1
2009 García-Sánchez A, Ania CO, Parra JB, Dubbeldam D, Vlugt TJH, Krishna R, Calero S. Transferable force field for carbon dioxide adsorption in zeolites Journal of Physical Chemistry C. 113: 8814-8820. DOI: 10.1021/jp810871f  1
2009 Bae YS, Dubbeldam D, Nelson A, Walton KS, Hupp JT, Snurr RQ. Strategies for characterization of large-pore metal-organic frameworks by combined experimental and computational methods Chemistry of Materials. 21: 4768-4777. DOI: 10.1021/cm803218f  1
2008 Vlugt TJ, García-Pérez E, Dubbeldam D, Ban S, Calero S. Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions. Journal of Chemical Theory and Computation. 4: 1107-18. PMID 26636364 DOI: 10.1021/ct700342k  1
2008 Dubbeldam D, Galvin CJ, Walton KS, Ellis DE, Snurr RQ. Separation and molecular-level segregation of complex alkane mixtures in metal-organic frameworks Journal of the American Chemical Society. 130: 10884-10885. PMID 18651737 DOI: 10.1021/ja804039c  1
2008 Walton KS, Millward AR, Dubbeldam D, Frost H, Low JJ, Yaghi OM, Snurr RQ. Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks. Journal of the American Chemical Society. 130: 406-7. PMID 18154291 DOI: 10.1021/ja076595g  0.4
2008 García-Pérez E, Parra JB, Ania CO, Dubbeldam D, Vlugt TJH, Castillo JM, Merkling PJ, Calero S. Unraveling the argon adsorption processes in MFI-type zeolite Journal of Physical Chemistry C. 112: 9976-9979. DOI: 10.1021/jp803753h  1
2008 Walton KS, Millward AR, Dubbeldam D, Frost H, Low JJ, Yaghi OM, Snurr RQ. Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks Journal of the American Chemical Society. 130: 406-407. DOI: 10.1021/ja076595g  1
2008 Vlugt TJH, García-Pérez E, Dubbeldam D, Ban S, Calero S. Computing the heat of adsorption using molecular simulations: The effect of strong Coulombic interactions Journal of Chemical Theory and Computation. 4: 1107-1118. DOI: 10.1021/ct700342k  1
2007 Dubbeldam D, Walton KS, Ellis DE, Snurr RQ. Exceptional negative thermal expansion in isoreticular metal-organic frameworks Angewandte Chemie - International Edition. 46: 4496-4499. PMID 17487904 DOI: 10.1002/anie.200700218  1
2007 García-Pérez E, Dubbeldam D, Liu B, Smit B, Calero S. A computational method to characterize framework aluminum in aluminosilicates. Angewandte Chemie (International Ed. in English). 46: 276-8. PMID 17096443 DOI: 10.1002/anie.200603136  1
2007 García-Sánchez A, García-Pérez E, Dubbeldam D, Krishna R, Calero? S. A simulation study of alkanes in Linde Type A zeolites Adsorption Science and Technology. 25: 417-427. DOI: 10.1260/026361707783908274  1
2007 Dubbeldam D, Snurr RQ. Recent developments in the molecular modeling of diffusion in nanoporous materials Molecular Simulation. 33: 305-325. DOI: 10.1080/08927020601156418  1
2007 Liu B, García-Pérez E, Dubbeldam D, Smit B, Calero S. Understanding aluminum location and non-framework ions effects on alkane adsorption in aluminosilicates: A molecular simulation study Journal of Physical Chemistry C. 111: 10419-10426. DOI: 10.1021/jp0683521  1
2007 Dubbeldam D, Frost H, Walton KS, Snurr RQ. Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1 Fluid Phase Equilibria. 261: 152-161. DOI: 10.1016/j.fluid.2007.07.042  1
2007 García-Pérez E, Parra JB, Ania CO, García-Sánchez A, Van Baten JM, Krishna R, Dubbeldam D, Calero S. A computational study of CO2, N2, and CH4 adsorption in zeolites Adsorption. 13: 469-476. DOI: 10.1007/s10450-007-9039-z  1
2007 Bae YS, Nelson A, Dubbeldam D, Frost H, Hupp JT, Snurr RQ. Adsorption of light gases in large-pore isoreticular metal organic frameworks 2007 Aiche Annual Meeting 1
2006 García-Pérez E, Dubbeldam D, Maesen TL, Calero S. 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: 23968-76. PMID 17125365 DOI: 10.1021/jp064971y  1
2006 Beerdsen E, Dubbeldam D, Smit B. Loading dependence of the diffusion coefficient of methane in nanoporous materials. The Journal of Physical Chemistry. B. 110: 22754-72. PMID 17092026 DOI: 10.1021/jp0641278  1
2006 Calero S, Lobato MD, García-Pérez E, Mejías JA, Lago S, Vlugt TJ, Maesen TL, Smit B, Dubbeldam D. A coarse-graining approach for the proton complex in protonated aluminosilicates. The Journal of Physical Chemistry. B. 110: 5838-41. PMID 16553387 DOI: 10.1021/jp060174o  1
2006 Dubbeldam D, Beerdsen E, Calero S, Smit B. Dynamically corrected transition state theory calculations of self-diffusion in anisotropic nanoporous materials. The Journal of Physical Chemistry. B. 110: 3164-72. PMID 16494324 DOI: 10.1021/jp0542470  1
2006 Beerdsen E, Dubbeldam D, Smit B. Understanding diffusion in nanoporous materials. Physical Review Letters. 96: 044501. PMID 16486827  1
2006 Beerdsen E, Dubbeldam D, Smit B. Understanding diffusion in nanoporous materials Physical Review Letters. 96. DOI: 10.1103/PhysRevLett.96.044501  1
2006 Maesen TLM, Beerdsen E, Calero S, Dubbeldam D, Smit B. Understanding cage effects in the n-alkane conversion on zeolites Journal of Catalysis. 237: 278-290. DOI: 10.1016/j.jcat.2005.11.007  1
2006 Dubbeldam D, Ellis DE, Snurr RQ. Molecular simulation of self- and transport diffusion of mixtures in metal-organic frameworks Aiche Annual Meeting, Conference Proceedings 1
2006 Matzger AJ, Walton KS, Dubbeldam D, Snurr RQ, Benin AI, Bedard RL, Low JJ, Willis RR. Carbon dioxide separation with novel microporous metal organic frameworks 2006 Afs Fall Topical Conference: Separations Processes For the Power Generation Industry 1
2005 Beerdsen E, Dubbeldam D, Smit B. Molecular understanding of diffusion in confinement. Physical Review Letters. 95: 164505. PMID 16241807  1
2005 Dubbeldam D, Beerdsen E, Calero S, Smit B. Molecular path control in zeolite membranes. Proceedings of the National Academy of Sciences of the United States of America. 102: 12317-20. PMID 16109769 DOI: 10.1073/pnas.0503908102  1
2005 Dubbeldam D, Beerdsen E, Vlugt TJ, Smit B. Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory. The Journal of Chemical Physics. 122: 224712. PMID 15974708 DOI: 10.1063/1.1924548  1
2005 Beerdsen E, Dubbeldam D, Smit B. Molecular understanding of diffusion in confinement Physical Review Letters. 95. DOI: 10.1103/PhysRevLett.95.164505  1
2005 García-Pérez E, Torréns IM, Lago S, Dubbeldam D, Vlugt TJH, Maesen TLM, Smit B, Krishna R, Calero S. Elucidating alkane adsorption in sodium-exchanged zeolites from molecular simulations to empirical equations Applied Surface Science. 252: 716-722. DOI: 10.1016/j.apsusc.2005.02.103  1
2004 Beerdsen E, Smit B, Dubbeldam D. Molecular simulation of loading dependent slow diffusion in confined systems. Physical Review Letters. 93: 248301. PMID 15697866  1
2004 Dubbeldam D, Calero S, Vlugt TJ, Krishna R, Maesen TL, Beerdsen E, Smit B. Force field parametrization through fitting on inflection points in isotherms. Physical Review Letters. 93: 088302. PMID 15447231 DOI: 10.1103/PhysRevLett.93.088302  1
2004 Calero S, Dubbeldam D, Krishna R, Smit B, Vlugt TJ, Denayer JF, Martens JA, Maesen TL. Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites. Journal of the American Chemical Society. 126: 11377-86. PMID 15355121 DOI: 10.1021/ja0476056  1
2004 Beerdsen E, Smit B, Dubbeldam D. Molecular simulation of loading dependent slow diffusion in confined systems Physical Review Letters. 93. DOI: 10.1103/PhysRevLett.93.248301  1
2004 Krishna R, Van Baten JM, Dubbeldam D. On the inflection in the concentration dependence of the maxwell-stefan diffusivity of CF4 in MFI Zeolite Journal of Physical Chemistry B. 108: 14820-14822. DOI: 10.1021/jp0465682  1
2004 Dubbeldam D, Maesen TLM, Smit B. Reply to the comment on "Computer simulation of incommensurate diffusion in zeolites: Understanding window effects" Journal of Physical Chemistry B. 108: 16330. DOI: 10.1021/jp040487o  1
2004 Dubbeldam D, Calero S, Vlugt TJH, Krishna R, Maesen TLM, Smit B. United atom force field for alkanes in nanoporous materials Journal of Physical Chemistry B. 108: 12301-12313. DOI: 10.1021/jp0376727  1
2004 Calero S, Schenk M, Dubbeldam D, Maesen TLM, Smit B. The selectivity of n-hexane hydroconversion on MOR-, MAZ-, and FAU-type zeolites Journal of Catalysis. 228: 121-129. DOI: 10.1016/j.jcat.2004.08.019  1
2003 Dubbeldam D, Calero S, Maesen TL, Smit B. Understanding the window effect in zeolite catalysis. Angewandte Chemie (International Ed. in English). 42: 3624-6. PMID 12916031 DOI: 10.1002/anie.200351110  1
2003 Dubbeldam D, Calero S, Maesen TL, Smit B. Incommensurate diffusion in confined systems. Physical Review Letters. 90: 245901. PMID 12857202  1
2003 Beerdsen E, Dubbeldam D, Smit B, Vlugt TJH, Calero S. Simulating the effect of nonframework cations on the adsorption of alkanes in MFI-type zeolites Journal of Physical Chemistry B. 107: 12088-12096.  1
2003 Dubbeldam D, Smit B. Computer simulation of incommensurate diffusion in zeolites: Understanding window effects Journal of Physical Chemistry B. 107: 12138-12152.  1
2003 Dubbeldam D, Calero S, Maesen TLM, Smit B. Incommensurate diffusion in confined systems Physical Review Letters. 90: 245901/1-245901/4.  1
2002 Blaak R, Dubbeldam D. Regular binary thermal lattice-gases Journal of Statistical Physics. 108: 283-315. DOI: 10.1023/A:1015499820944  1
2001 Blaak R, Dubbeldam D. Boltzmann approximation of transport properties in thermal lattice gases Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 63: 1-12. DOI: 10.1103/PhysRevE.63.021109  1
2001 Blaak R, Dubbeldam D. Coupling of thermal and mass diffusion in regular binary thermal lattice gases Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 64: 062102/1-062102/4.  1
2000 Dubbeldam D, Hoekstra AG, Sloot PMA. 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  1
1999 Dubbeldam D, Hoekstra AG, Sloot PMA. Computational aspects of multi-species lattice-gas automata Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 1593: 339-349.  1
1998 Kandhai D, Dubbeldam D, Hoekstra AG, Sloot P. Parallel Latice-Boltzmann simulation of fluid flow in centrifugal elutriation chambers Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 1401: 173-182.  1
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