David Dubbeldam
David Dubbeldam
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RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
D Dubbeldam, S Calero, DE Ellis, RQ Snurr
Molecular Simulation 42 (2), 81-101, 2016
Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks
KS Walton, AR Millward, D Dubbeldam, H Frost, JJ Low, OM Yaghi, ...
Journal of the American Chemical Society 130 (2), 406-407, 2008
On the inner workings of Monte Carlo codes
D Dubbeldam, A Torres-Knoop, KS Walton
Molecular Simulation 39 (14-15), 1253-1292, 2013
Exceptional negative thermal expansion in isoreticular metal-organic frameworks
D Dubbeldam, KS Walton, DE Ellis, RQ Snurr
Angewandte Chemie-International Edition 46 (24), 4496-4499, 2007
United atom force field for alkanes in nanoporous materials
D Dubbeldam, S Calero, TJH Vlugt, R Krishna, TLM Maesen, B Smit
The Journal of Physical Chemistry B 108 (33), 12301-12313, 2004
Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites
S Calero, D Dubbeldam, R Krishna, B Smit, TJH Vlugt, JFM Denayer, ...
Journal of the American Chemical Society 126 (36), 11377-11386, 2004
Heats of adsorption for seven gases in three metal− organic frameworks: systematic comparison of experiment and simulation
D Farrusseng, C Daniel, C Gaudillere, U Ravon, Y Schuurman, ...
Langmuir 25 (13), 7383-7388, 2009
Transferable force field for carbon dioxide adsorption in zeolites
A Garcia-Sanchez, CO Ania, JB Parra, D Dubbeldam, TJH Vlugt, ...
The Journal of Physical Chemistry C 113 (20), 8814-8820, 2009
Computing the heat of adsorption using molecular simulations: the effect of strong Coulombic interactions
TJH Vlugt, E García-Pérez, D Dubbeldam, S Ban, S Calero
Journal of chemical theory and computation 4 (7), 1107-1118, 2008
Recent developments in the molecular modeling of diffusion in nanoporous materials
D Dubbeldam, RQ Snurr
Molecular Simulation 33 (4-5), 305-325, 2007
Mechanical properties in metal–organic frameworks: emerging opportunities and challenges for device functionality and technological applications
NC Burtch, J Heinen, TD Bennett, D Dubbeldam, MD Allendorf
Advanced materials 30 (37), 1704124, 2018
Force field parametrization through fitting on inflection points in isotherms
D Dubbeldam, S Calero, TJH Vlugt, R Krishna, TLM Maesen, E Beerdsen, ...
Physical review letters 93 (8), 088302, 2004
A computational study of CO2, N2, and CH4 adsorption in zeolites
E García-Pérez, JB Parra, CO Ania, A García-Sánchez, JM Van Baten, ...
Adsorption 13, 469-476, 2007
Molecular simulation of loading-dependent diffusion in nanoporous materials using extended dynamically corrected transition state theory
D Dubbeldam, E Beerdsen, TJH Vlugt, B Smit
The Journal of chemical physics 122 (22), 2005
Feasibility of zeolitic imidazolate framework membranes for clean energy applications
AW Thornton, D Dubbeldam, MS Liu, BP Ladewig, AJ Hill, MR Hill
Energy & Environmental Science 5 (6), 7637-7646, 2012
Molecular simulation of adsorption sites of light gases in the metal-organic framework IRMOF-1
D Dubbeldam, H Frost, KS Walton, RQ Snurr
Fluid Phase Equilibria 261 (1-2), 152-161, 2007
The distributed ASCI supercomputer project
H Bal, R Bhoedjang, R Hofman, C Jacobs, T Kielmann, J Maassen, ...
ACM SIGOPS Operating Systems Review 34 (4), 76-96, 2000
iRASPA: GPU-accelerated visualization software for materials scientists
D Dubbeldam, S Calero, TJH Vlugt
Molecular Simulation 44 (8), 653-676, 2018
Separation and molecular-level segregation of complex alkane mixtures in metal− organic frameworks
D Dubbeldam, CJ Galvin, KS Walton, DE Ellis, RQ Snurr
Journal of the American Chemical Society 130 (33), 10884-10885, 2008
Understanding diffusion in nanoporous materials
E Beerdsen, D Dubbeldam, B Smit
Physical review letters 96 (4), 044501, 2006
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