Sofia Calero
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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
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
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
Entropy effects during sorption of alkanes in zeolites
R Krishna, B Smit, S Calero
Chemical Society Reviews 31 (3), 185-194, 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
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
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
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
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
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
iRASPA: GPU-accelerated visualization software for materials scientists
D Dubbeldam, S Calero, TJH Vlugt
Molecular Simulation 44 (8), 653-676, 2018
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
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
Incommensurate diffusion in confined systems
D Dubbeldam, S Calero, TLM Maesen, B Smit
Physical review letters 90 (24), 245901, 2003
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
Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions
A Aziz, AR Ruiz-Salvador, NC Hernández, S Calero, S Hamad, ...
Journal of Materials Chemistry A 5 (23), 11894-11904, 2017
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
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