Articles with public access mandates - David DubbeldamLearn more
Not available anywhere: 18
Self-diffusion studies in CuBTC by PFG NMR and MD simulations
M Wehring, J Gascon, D Dubbeldam, F Kapteijn, RQ Snurr, F Stallmach
The Journal of Physical Chemistry C 114 (23), 10527-10534, 2010
Mandates: German Research Foundation
Molecular mechanisms for adsorption in Cu-BTC metal organic framework
JJ Gutiérrez-Sevillano, JM Vicent-Luna, D Dubbeldam, S Calero
The Journal of Physical Chemistry C 117 (21), 11357-11366, 2013
Mandates: Government of Spain
Self-diffusion of chain molecules in the metal–organic framework IRMOF-1: Simulation and experiment
DC Ford, D Dubbeldam, RQ Snurr, V Künzel, M Wehring, F Stallmach, ...
The Journal of Physical Chemistry Letters 3 (7), 930-933, 2012
Mandates: German Research Foundation
Direct free energy calculation in the Continuous Fractional Component Gibbs ensemble
A Poursaeidesfahani, A Torres-Knoop, D Dubbeldam, TJH Vlugt
Journal of chemical theory and computation 12 (4), 1481-1490, 2016
Mandates: Netherlands Organisation for Scientific Research
Investigating polarization effects of CO2 adsorption in MgMOF-74
TM Becker, D Dubbeldam, LC Lin, TJH Vlugt
Journal of Computational Science 15, 86-94, 2016
Mandates: Netherlands Organisation for Scientific Research
Molecular simulation investigation into the performance of Cu–BTC metal–organic frameworks for carbon dioxide–methane separations
JJ Gutiérrez-Sevillano, A Caro-Pérez, D Dubbeldam, S Calero
Physical Chemistry Chemical Physics 13 (45), 20453-20460, 2011
Mandates: Government of Spain
Strategies to simultaneously enhance the hydrostability and the alcohol–water separation behavior of Cu-BTC
JJ Gutierrez-Sevillano, D Dubbeldam, L Bellarosa, N Lopez, X Liu, ...
The Journal of Physical Chemistry C 117 (40), 20706-20714, 2013
Mandates: Government of Spain
Computation of the heat and entropy of adsorption in proximity of inflection points
A Poursaeidesfahani, A Torres-Knoop, M Rigutto, N Nair, D Dubbeldam, ...
The Journal of Physical Chemistry C 120 (3), 1727-1738, 2016
Mandates: Netherlands Organisation for Scientific Research
Improving ammonia production using zeolites
I Matito-Martos, J García-Reyes, A Martin-Calvo, D Dubbeldam, S Calero
The Journal of Physical Chemistry C 123 (30), 18475-18481, 2019
Mandates: Government of Spain
Exploring new methods and materials for enantioselective separations and catalysis
D Dubbeldam, S Calero, TJH Vlugt
Molecular Simulation 40 (7-9), 585-598, 2014
Mandates: European Commission
Optimization of particle transfers in the Gibbs ensemble for systems with strong and directional interactions using CBMC, CFCMC, and CB/CFCMC
A Torres-Knoop, NC Burtch, A Poursaeidesfahani, SP Balaji, R Kools, ...
The Journal of Physical Chemistry C 120 (17), 9148-9159, 2016
Mandates: US National Science Foundation, US Department of Energy, Netherlands …
Advanced Monte Carlo simulations of the adsorption of chiral alcohols in a homochiral metal‐organic framework
Z Qiao, A Torres‐Knoop, D Dubbeldam, D Fairen‐Jimenez, J Zhou, ...
AIChE Journal 60 (6), 2324-2334, 2014
Mandates: National Natural Science Foundation of China
Selective CO 2 adsorption in water-stable alkaline-earth based metal–organic frameworks
Y Tang, A Kourtellaris, AJ Tasiopoulos, SJ Teat, D Dubbeldam, ...
Inorganic Chemistry Frontiers 5 (3), 541-549, 2018
Mandates: US Department of Energy
Enantioselective adsorption characteristics of aluminum-substituted MFI zeolites
TP Caremans, TS van Erp, D Dubbeldam, JM Castillo, JA Martens, ...
Chemistry of Materials 22 (16), 4591-4601, 2010
Mandates: Research Foundation (Flanders)
Predicting multicomponent adsorption isotherms in open‐metal site materials using force field calculations based on energy decomposed density functional theory
J Heinen, NC Burtch, KS Walton, C Fonseca Guerra, D Dubbeldam
Chemistry–A European Journal 22 (50), 18045-18050, 2016
Mandates: US National Science Foundation, US Department of Energy, Netherlands …
Separation of amyl alcohol isomers in ZIF‐77
R Bueno‐Perez, JJ Gutiérrez‐Sevillano, D Dubbeldam, PJ Merkling, ...
ChemPhysChem 16 (13), 2735-2738, 2015
Mandates: European Commission, Government of Spain
Molecular simulations of adsorption and diffusion in crystalline nanoporous materials
D Dubbeldam, S Calero, TJH Vlugt, RQ Snurr
HANDBOOK OF POROUS MATERIALS: Synthesis, Properties, Modeling and Key …, 2021
Mandates: US Department of Energy, Netherlands Organisation for Scientific Research …
Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF‐6
A Martin‐Calvo, JJ Gutierrez‐Sevillano, D Dubbeldam, S Calero
Advanced Theory and Simulations 2 (11), 1900112, 2019
Mandates: Government of Spain
Available somewhere: 65
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
Mandates: US National Science Foundation, Netherlands Organisation for Scientific …
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
Mandates: US Department of Energy, Netherlands Organisation for Scientific Research
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