Sofia Calero

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Coauteurs

David DubbeldamUniversity of AmsterdamAdresse e-mail validée de uva.nl
Thijs VlugtProfessor and Chair Engineering ThermodynamicsAdresse e-mail validée de tudelft.nl
Juan José Gutiérrez-SevillanoUniversity Pablo de OlavideAdresse e-mail validée de upo.es
Ana Martin-Calvo (0000-0002-0284-6...Universidad Pablo de Olavide, Sevilla, EspañaAdresse e-mail validée de upo.es
Jose M. Vicent-Luna (0000-0001-8712...Post-doc researcher, Eindhoven University of TechnologyAdresse e-mail validée de tue.nl
Said Hamad GómezAssociate Professor in Physical Chemistry, Universidad Pablo de Olavide, SevilleAdresse e-mail validée de upo.es
Rajamani KrishnaProfessor, University of AmsterdamAdresse e-mail validée de uva.nl
Salvador Rodríguez-Gómez BalestraInvestigador Contratado (Ramón y Cajal), Universidad de SevillaAdresse e-mail validée de us.es
Azahara Luna-TrigueroEindhoven University of TechnologyAdresse e-mail validée de tue.nl
José B. Parra SotoINCAR. CSICAdresse e-mail validée de telecable.es
A Rabdel Ruiz-Salvador (ORCID 0000...Universidad Pablo de Olavide, Sevilla, EspañaAdresse e-mail validée de upo.es
Juan Antonio Anta (0000-0002-8002-0...Universidad Pablo de Olavide, de SevillaAdresse e-mail validée de upo.es
Rocio Bueno-PerezPh. D, University of CambridgeAdresse e-mail validée de cam.ac.uk
Joeri DenayerDepartment of Chemical Engineering, Vrije Universiteit BrusselAdresse e-mail validée de vub.be
Ismael Matito-MartosPhD Student, Universidad Pablo de OlavideAdresse e-mail validée de acu.upo.es
Rafael María Madero-CastroUniversidad Pablo OlvideAdresse e-mail validée de upo.es
Randall SnurrNorthwestern UniversityAdresse e-mail validée de northwestern.edu
Freek KapteijnHoogleraar Catalysis Engineering, Technische universiteit DelftAdresse e-mail validée de tudelft.nl
Edith BeerdsenTemple Law SchoolAdresse e-mail validée de temple.edu
Waclaw MakowskiAdresse e-mail validée de chemia.uj.edu.pl

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Sofia Calero

Full Professor, Eindhoven University of Technology

Adresse e-mail validée de tue.nl - Page d'accueil

Molecular Simulation Adsorption Diffusion Materials


Titre Trier par citations Trier par année Trier par titre	Citée par Citée par	Année
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	1766	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	413	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	306	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	266	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	248	2008
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	230	2008
Entropy effects during sorption of alkanes in zeolites R Krishna, B Smit, S Calero Chemical Society Reviews 31 (3), 185-194, 2002	228	2002
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	212	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	207	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	175	2012
iRASPA: GPU-accelerated visualization software for materials scientists D Dubbeldam, S Calero, TJH Vlugt Molecular Simulation 44 (8), 653-676, 2018	163	2018
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	158	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	148	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	143	2012
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	131	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	126	2008
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	123	2017
Incommensurate diffusion in confined systems D Dubbeldam, S Calero, TLM Maesen, B Smit Physical review letters 90 (24), 245901, 2003	118	2003
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	117	2012
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	117	2003

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