| 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 | 1328 | 2016 |
| 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 | 389 | 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 | 292 | 2004 |
| 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 | 232 | 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 | 223 | 2008 |
| Entropy effects during sorption of alkanes in zeolites R Krishna, B Smit, S Calero Chemical Society Reviews 31 (3), 185-194, 2002 | 222 | 2002 |
| Understanding water adsorption in Cu− BTC metal− organic frameworks JM Castillo, TJH Vlugt, S Calero The Journal of Physical Chemistry C 112 (41), 15934-15939, 2008 | 210 | 2008 |
| 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 | 200 | 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 | 190 | 2007 |
| Understanding gas-induced structural deformation of ZIF-8 CO Ania, E García-Pérez, M Haro, JJ Gutiérrez-Sevillano, T Valdés-Solís, ... The journal of physical chemistry letters 3 (9), 1159-1164, 2012 | 162 | 2012 |
| Investigation of entropy effects during sorption of mixtures of alkanes in MFI zeolite R Krishna, S Calero, B Smit Chemical Engineering Journal 88 (1-3), 81-94, 2002 | 140 | 2002 |
| Functionalisation of MOF open metal sites with pendant amines for CO 2 capture C Montoro, E García, S Calero, MA Pérez-Fernández, AL López, E Barea, ... Journal of Materials Chemistry 22 (20), 10155-10158, 2012 | 132 | 2012 |
| Selective sulfur dioxide adsorption on crystal defect sites on an isoreticular metal organic framework series LM Rodríguez-Albelo, E López-Maya, S Hamad, AR Ruiz-Salvador, ... Nature communications 8 (1), 14457, 2017 | 130 | 2017 |
| Identification of adsorption sites in Cu-BTC by experimentation and molecular simulation E García-Pérez, J Gascón, V Morales-Flórez, JM Castillo, F Kapteijn, ... Langmuir 25 (3), 1725-1731, 2009 | 125 | 2009 |
| Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks A Martín-Calvo, E García-Pérez, JM Castillo, S Calero Physical Chemistry Chemical Physics 10 (47), 7085-7091, 2008 | 119 | 2008 |
| Incommensurate diffusion in confined systems D Dubbeldam, S Calero, TLM Maesen, B Smit Physical review letters 90 (24), 245901, 2003 | 112 | 2003 |
| iRASPA: GPU-accelerated visualization software for materials scientists D Dubbeldam, S Calero, TJH Vlugt Molecular Simulation 44 (8), 653-676, 2018 | 110 | 2018 |
| Simulating the effect of nonframework cations on the adsorption of alkanes in MFI-type zeolites E Beerdsen, D Dubbeldam, B Smit, TJH Vlugt, S Calero The Journal of Physical Chemistry B 107 (44), 12088-12096, 2003 | 109 | 2003 |
| Computer‐assisted screening of ordered crystalline nanoporous adsorbents for separation of alkane isomers D Dubbeldam, R Krishna, S Calero, AÖ Yazaydın Angewandte Chemie International Edition 51 (47), 11867-11871, 2012 | 105 | 2012 |
| Fick diffusion coefficients in ternary liquid systems from equilibrium molecular dynamics simulations X Liu, A Martín-Calvo, E McGarrity, SK Schnell, S Calero, JM Simon, ... Industrial & Engineering Chemistry Research 51 (30), 10247-10258, 2012 | 99 | 2012 |
David DubbeldamUniversity of AmsterdamVerified email at uva.nl
