Publications

Year Title   Volume Pages Authors
2018 Stepped Propane Adsorption in Pure-Silica ITW Zeolite Langmuir 34 4774-4779 J. G. Min, A. Luna-Triguero, Y. Byun, S. R. G. Balestra, J. M. Vicent-Luna, S. Calero, S. B. Hong, M. A. Camblor
2018 Effect of Light Gases in the Ethane/Ethylene Separation Using Zeolitic Imidazolate Frameworks J. Phys. Chem. C 122 8637-8646 F. D. Lahoz-Martín, A. Martín-Calvo, J. J. Guitiérrez-Sevillano, S. Calero
2018 Unravelling the Influence of Carbon Dioxide on the Adsorptive Recovery of Butanol from Fermentation Broth using ITQ-29 and ZIF-8 Phys. Chem. Chem. Phys. 20 9957-9964 A. Martin-Calvo, S. Van der Perre, B. Claessens, S. Calero, J. F. M. Denayer
2018 iRASPA: GPU-accelerated Visualization Software for Materials Scientists Mol. Simul. 44 653-676 D. Dubbeldam, S. Calero, T. J. H. Vlugt
2018 Influence of Flexibility on the Separation of Chiral Isomers in the STW-Type Zeolite Chem. Eur. J 24 4121-4132 R. Bueno-Perez, S. R. G. Balestra,M. Camblor, J. G. Min, S. B. Hong, P. Merkling, S. Calero
2018 Adsorption Equilibrium of Nitrogen Dioxide in Porous Materials Phys. Chem. Chem. Phys. 20 4189-4199 I. Matito-Martos, A. Rahbari, A. Martin-Calvo, D. Dubbeldam, T. J. H. Vlugt, S. Calero
2017 Tuning the separation properties of zeolitic imidazolate framework core–shell structures via post-synthetic modification J. Mater. Chem. A 5 25601-25608 J. Sánchez-Laínez, A. Veiga, B. Zornoza, S. R. G. Balestra, S. Hamad, A. R. Ruiz-Salvador, S. Calero, C. Télleza, J. Coronas
2017 Ordering of n-Alkanes Adsorbed in the Micropores of AlPO4-5: A Combined Molecular Simulations and Quasi-Equilibrated Thermodesorption Study J. Phys. Chem. C 121 25292–25302 A. Sławek, J. M. Vicent-Luna, B. Marszałek, W. Makowski, S. Calero
2017 Micelle Formation in Aqueous Solutions of Room Temperature Ionic Liquids: A Molecular Dynamics Study J. Phys. Chem. B 121 8348-8358 J.M. Vicent-Luna, J.M. Romero-Enrique, S. Calero, J.A. Anta
2017 Quasi-Equilibrated Thermodesorption Combined with Molecular Simulation for Adsorption and Separation of Hexane Isomers in Zeolites MFI and MEL J. Phys. Chem. C 121 19226-19238 A. Sławek, J. M. Vicent-Luna, B. Marszałek, W. Makowski, S. Calero
2017 Adsorptive separation of ethane and ethylene using IsoReticular Metal-Organic Frameworks Microporous Mesoporous Mater. 248 40-45 F.D. Lahoz-Martín, S. Calero, J.J. Gutierrez-Sevillano, A. Martín-Calvo
2017 Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions J. Mater. Chem. A 5 11894-11904 A. Aziz, A.R. Ruiz-Salvador N.C. Hernández, S. Calero, S. Hamad, R. Grau-Crespo
2017 Importance of Blocking Inaccessible Voids on Modeling Zeolite Adsorption: Revisited J. Phys. Chem. C 121 4462-4470 P. Gómez-Álvarez, A.R. Ruiz-Salvador, S. Hamad, S. Calero
2017 On the molecular mechanisms for the H2/CO2 separation performance of zeolite imidazolate framework two-layered membranes Chem. Sci. 8 325-333 F. Cacho-Bailo, I. Matito-Martos, J. Perez-Carbajo, M. Etxeberría-Benavides, O. Karvan, V. Sebastián, S. Calero, C.Téllez, J. Coronas
2017 Cadmium-BINOL Metal-Organic Framework for Separation of Alcohol Isomers Chem. Eur. J 23 874-885 R. Bueno-Perez, P. J. Merkling, P. Gomez-Alvarez, S. Calero
2017 Adsorptive process design for the separation of hexane isomers using zeolites Phys. Chem. Chem. Phys 19 5037-5042 A. Luna-Triguero, P. Gómez-Álvarez, S.Calero
2017 Olefin/Paraffin Separation in Open Metal Site Cu-BTC Metal-Organic Framework J. Phys. Chem. C 121 3126-3132 A. Luna-Triguero, J.M. Vicent-Luna, P. Gómez-Álvarez, S.Calero
2017 Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)-MOF-74 ChemistrySelect 2 665-672 A. Luna-Triguero, J.M. Vicent-Luna, T.M. Becker, T.J.H. Vlugt, D. Dubbeldam, P. Gómez-Álvarez, S.Calero
2017 Selective sulfur dioxide adsorption on crystal defect sites on an isoreticular metal organic framework series Nat. Commun 8 14457 L. Marleny Rodríguez-Albelo, Elena López-Maya, Said Hamad, A. Rabdel Ruiz-Salvador, Sofia Calero, Jorge A.R. Navarro
2016 Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks Angew. Chem. 55 16012-16016 R. Grau-Crespo, A. Aziz, A.W. Collins, R. Crespo-Otero, N.C. Hernández, L.M. Rodriguez-Albelo, A.R. Ruiz-Salvador, S. Calero, S. Hamad
2016 Highly Selective Zeolite Topologies for Flue Gas Separation Chem. Eur. J. 22 18705-18708 P. Gómez-Álvarez, S. Calero
2016 Controlling Thermal Expansion: a Metal Organic Frameworks Route Chem. Mater 28 8296-8304 Salvador R. G. Balestra, Rocio Bueno-Perez, Said Hamad, David Dubbeldam, A. Rabdel Ruiz-Salvador, and Sofia Calero
2016 Storage and Separation of Carbon Dioxide and Methane in Hydrated Covalent Organic Frameworks J. Phys. Chem. C 120 23756-23762 J. M. Vicent-Luna, A. Luna-Triguero, S.Calero
2016 Adsorption of n-Alkanes in MFI and MEL: Quasi-Equilibrated Thermodesorption Combined with Molecular Simulations J. Phys. Chem. C 120 25338-25350 A. Sławek, J. M. Vicent-Luna, B. Marszałek, S. R. G. Balestra, W. Makowski, S. Calero
2016 Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior ChemPhysChem 17 2743-2781 J. M. Vicent-Luna, J. M. Ortiz-Roldan, S. Hamad, R. Tena-Zaera, S. Calero, J. A. Anta
2016 Impact of the Nature of Exchangeable Cations on LTA-Type Zeolite Hydration J. Phys. Chem. C 120 23254-23261 Paula Gómez-Álvarez, Julio Pérez-Carbajo, Salvador R. G. Balestra, Sofia Calero
2016 GAIAST Zenodo DataSet Salvador Rodríguez-Gómez Balestra; Rocio Bueno-Perez; Sofia Calero
2016 Critical Role of Dynamic Flexibility in Ge-Containing Zeolites: Impact on Diffusion Chemistry - A European Journal 22 10036-10043 Juan José Gutiérrez-Sevillano, Sofia Calero, Said Hamad, Ricardo Grau-Crespo, Fernando Rey, Susana Valencia, Miguel Palomino, Salvador R. G. Balestra, and A. Rabdel Ruiz-Salvador
2016 Inside Cover: Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior ChemPhysChem 17 2449 J. M. Vicent-Luna, J. M. Ortiz-Roldan, S. Hamad, R. Tena-Zaera, S. Calero, J. A. Anta
2016 Liquid self-diffusion of H2O and DMF molecules in Co-MOF-74: molecular dynamics simulations and dielectric spectroscopy studies Phys. Chem. Chem. Phys 18 19605-19612 J. M. Bermúdez-García, J. M. Vicent-Luna, S. Yáñez-Vilar, S. Hamad, M. Sánchez-Andújar, S. Castro-García, S. Calero, M. A. Señarís-Rodríguez
2016 Solubilities of CO2, CH4, C2H6, and SO2 in ionic liquids and Selexol from Monte Carlo simulations J. Comput. Sci. 15 74-80 M. Ramdin, Q. Chen, S. P. Balaji, J. M. Vicent-Luna, A. Torres-Knoop, D. Dubbeldam, S. Calero, T. W. de Loos, T.J.H. Vlugt
2016 Computing bubble-points of CO2/CH4 gas mixtures in ionic liquids from Monte Carlo simulations Fluid Phase Equilib. 418 100-107 M. Ramdin, S. P. Balaji, J. M. Vicent-Luna, A. Torres-Knoop, Q. Chen, D. Dubbeldam, S. Calero, T. W. de Loos, T.J.H. Vlugt
2016 Inside Cover: Aqueous Solutions of Ionic Liquids: Microscopic Assembly Chemphyschem 17 329 J. M. Vicent-Luna, D. Dubbeldam, P. Gómez-Álvarez, S. Calero
2016 Aqueous Solutions of Ionic Liquids: Microscopic Assembly Chemphyschem 17 380-386 J. M. Vicent-Luna, D. Dubbeldam, P. Gómez-Álvarez, S. Calero
2016 RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials Mol. Simul 42 (2) 81-101 D. Dubbeldam, S Calero, D.E. Ellis, and R.Q. Snurr
2016 Comparing gas separation performance between all known zeolites and their zeolitic imidazolate framework counterparts Dalton Trans. 45 (1) 216-225 P. Gomez-Alvarez, S. Hamad, M. Haranczyk, A.R. Ruiz-Salvador, S. Calero
2016 Underlying Adsorption Mechanisms of Water in Hydrophobic and Hydrophilic Zeolite Imidazolate Frameworks: ZIF-71 and ZIF-90 J. Phys. Chem. C 119 (41) 23774-23780    S. Calero, P. Gomez-Alvarez
2015 Separation of Amyl Alcohol Isomers in ZIF-77 ChemPhysChem 16(13) 2735-2738 R. Bueno-Perez, J. J. Gutiérrez-Sevillano, D. Dubbeldam, P. J. Merkling, S. Calero
2015 On the performance of FAU and MFI zeolites for the adsorptive removal of a series of volatile organic compounds from air using molecular simulation. Phys. Chem. Chem. Phys. 17 (39) 26451-26455   S. Calero and P. Gómez-Álvarez
2015 Transferable Force Field for Adsorption of Small Gases in Zeolites Phys. Chem. Chem. Phys 17 24048-24055 A. Martín-Calvo, J.J. Gutiérrez-Sevillano, J.B. Parra, C.O. Ania y S. Calero
2015 Understanding and Exploiting Window Effects for Adsorption and Separations of Hydrocarbons J. Phys. Chem. C 119 19236-19243 A. Luna-Triguero, J.M.Vicent-Luna, D. Dubbeldam, P. Gomez-Alvarez, S. Calero
2015 Separation of benzene from mixtures with water, methanol, ethanol, and acetone: highlighting hydrogen bonding and molecular clustering influences in CuBTC Phys. Chem. Chem. Phys 17 (31) 20114-20124 J. J. Gutierrez-Sevillano, S. Calero, R. Krishna
2015 Molecular dynamics simulations of organohalide perovskite precursors: solvent effects in the formation of perovskite solar cells Phys. Chem. Chem. Phys 17 (35) 22770-22777 J. J. Gutierrez-Sevillano, S. Ahmad, S. Calero, J. A. Anta
2015 Understanding Nanopore Window Distortions in the Reversible Molecular Valve Zeolite RHO Chem. Mater. 27 5657-5667 S. R. G. Balestra, S. Hamad, A. R. Ruíz-Salvador, V. Domínguez-García, P. J. Merkling, D. Dubbeldam, S. Calero
2015 Zeolites for the selective adsorption of sulfur hexafluoride Phys. Chem. Chem. Phys. 17 18121-18130 I. Matito-Martos, J. Álvarez-Ossorio, J.J. Gutiérrez-Sevillano, M. Doblaré, A. Martín-Calvo, S. Calero
2015 Thermostructural behaviour of Ni–Cr materials: modelling of bulk and nanoparticle systems Phys. Chem. Chem. Phys. 17 15912-15920 J. M. Ortiz-Roldan, A. R. Ruiz-Salvador, S. Calero, F. Montero-Chacón, E. García-Pérez, J. Segurado, I. Martin-Bragado and S. Hamad
2015 Atomic charges for modeling metal-organic frameworks: Why and how J. Solid State Chem. 223 144-151 S. Hamad, S. R. G. Balestra, R. Bueno-Perez, S. Calero, A. R. Ruiz-Salvador
2015 Design and development of a controlled pressure/temperature set-up for in situ studies of solid-gas processes and reactions in a synchrotron X-ray powder diffraction station J. Synchrotron Radiat. 22 42-48 E. Salas-Colera, A. Munoz-Noval, C. Heyman, C. O. Ania, J. B. Parra, S. Garcia-Granda, S. Calero, J. Rubio-Zuazo, G. R. Castro
2015 Selective Adsorption of Water from Mixtures with 1‑Alcohols by Exploitation of Molecular Packing Effects in CuBTC J. Phys. Chem. C 119 (7) 3658-3666 J. J. Gutiérrez-Sevillano, S. Calero, R. Krishna
2015 Insights into the Adsorption of Water and Small Alcohols on the Open-Metal Sites of Cu–BTC via Molecular Simulation J. Phys. Chem. C 119 467–472 S. Calero and P. Gómez-Álvarez
2015 Entropic Separations of Mixtures of Aromatics by Selective Face-to-Face Molecular Stacking in One-Dimensional Channels of Metal–Organic Frameworks and Zeolites Chem. Phys. Chem. 16 532-535 Ariana Torres-Knoop, Salvador R. G. Balestra, Rajamani Krishna, Sofía Calero, and David Dubbeldam
2015 Insights into the microscopic behaviour of nanoconfined water: host structure and thermal effects CrystEngComm 17  412-421 P. Gómez-Álvarez and S. Calero
2014 Ion Transport in Electrolytes for Dye-Sensitized Solar Cells: A Combined Experimental and Theoretical Study J. Phys. Chem. C 118 28448-28455 J. M. Vicent-Luna, J. Idigoras, S. Hamad, S. Calero, J. A. Anta
2014 Solubility of the Precombustion Gases CO2, CH4, CO, H2, N2, and H2S in the Ionic Liquid [bmim][Tf2N] from Monte Carlo Simulations J. Phys. Chem. C 118 23599-23604 M. Ramdin, S. P. Balaji, J. M. Vicent-Luna, J. J. Gutiérrez-Sevillano, S. Calero, T. W. de Loos, T. J. H. Vlugt
2014 Insights on the Anomalous Adsorption of Carbon Dioxide in LTA Zeolites J. Phys. Chem. C 118 (444) 25460-25467 A. Martín-Calvo, J.B. Parra, C.O. Ania, and S. Calero
2014 Hydrogen bonding of water confined in zeolites and their zeolitic imidazolate framework counterparts RSC Advances 4 29571-29580 S. Calero and P. Gómez-Álvarez
2014 Enantioselective Adsorption of Ibuprofen and Lysine in Metal-Organic Frameworks CHEMICAL COMMUNICATIONS 50 (74) 10849-10852 R. Bueno-Pérez, A. Martín-Calvo, P. Gómez-Álvarez, J.J. Gutiérrez-Sevillano, P.J. Merkling, T.J.H. Vlugt, T.S. van Erp, D. Dubbeldam, and S. Calero
2014 Zeolite Screening for the Separation of Gas Mixtures Containing SO2, CO2 and CO PHYSICAL CHEMISTRY CHEMICAL PHYSICS  16 (37) 19884-19893 I. Matito-Martos, A. Martín-Calvo, J.J. Gutiérrez-Sevillano, M. Haranczyk, M. Doblare, J.B. Parra, C. O. Ania, and S. Calero
2014 Enantiomeric Adsorption of Lactic Acid Mixtures in Achiral Zeolites JOURNAL OF PHYSICAL CHEMISTRY C 118 (27) 14991-14997 A. Martín-Calvo, S. Calero, J.A. Martens, and T.S. van Erp
2014 Selective Separation of BTEX Mixtures Using Metal-Organic Frameworks JOURNAL OF PHYSICAL CHEMISTRY C 118 (24) 13126-13136 F.D. Lahoz-Martín, A. Martín-Calvo, and S. Calero
2014 Effect of the Confinement and Presence of Cations on Hydrogen Bonding of Water in LTA-Type zeolite J. Phys. Chem. C 118(17) 9056-9065 S. Calero and P. Gómez-Álvarez
2014 Optimisation of the Fischer-Tropsch Process Using Zeolites for Tail Gas Separation Phys. Chem. Chem. Phys. 16 (12) 5678-5688 J. Perez-Carbajo, P. Gómez-Álvarez, R. Bueno-Perez, P. J. Merkling and S. Calero
2014 Exploring new methods and materials for enantioselective separations and catalysis Mol. Simul. 7-9 585-598 D. Dubbeldam, S. Calero, and T.H.J. Vlugt
2013 Effect of Room-Temperature Ionic Liquids on CO2 Separation by a Cu-BTC Metal-Organic Framework J. Phys. Chem. C 117 20762-20768 J.M. Vicent-Luna, J.J. Gutierrez-Sevillano, J.A. Anta, S. Calero
2013 Strategies to Simultaneously Enhance the Hydrostability and the Alcohol−Water Separation Behavior of Cu-BTC J. Phys. Chem. C 117 20706-20714 J.J. Gutierrez-Sevillano, D. Dubbeldam, L. Bellarosa, N. Lopez, X. Liu, T.J.H. Vlugt, and S. Calero
2013 Water adsorption in hydrophilic zeolites: experiment and simulation Phys. Chem. Chem. Phys. 15 17374-17382 J.M. Castillo, J. Silvestre-Albero, F. Rodriguez-Reinoso, T.J.H. Vlugt, S. Calero
2013 COK-16: A Cation-Exchanging Metal-Organic Framework Hybrid CHEMPLUSCHEM 87 (5) 402-406 S.R. Bajpe, E. Breynaert, A. Martín-Calvo, D. Mustafa, S. Calero, C. E.A. Kirschhok, and J.A. Martens
2013 Molecular Mechanisms for Adsorption in Cu-BTC Metal Organic Framework J. Phys. Chem. C 117 (21) 11357-11366 Gutierrez-Sevillano, JJ ; Vicent-Luna, JM ; Dubbeldam, D ; Calero, S
2013 Understanding Hydrocarbon Adsorption in the UiO-66 Metal-Organic Framework: Separation of (Un)saturated Linear, Branched, Cyclic Adsorbates, Including Stereoisomers J. Phys. Chem. C 117 12567-12578 T. Duerinck, R. Bueno-Perez, F. Vermoortele, D. E. De Vo, S. Calero, G. V. Baron, J. F. M. Denayer
2013 Simulation Study of Structural Changes in Zeolite RHO J. Phys. Chem. C 117 11592-11599 S. R. G. Balestra; J. J. Gutierrez-Sevillano; P. J. Merkling; D. Dubbeldam; S. Calero
2013 Insights on the Molecular Mechanisms of Hydrogen Adsorption in Zeolites J. Phys. Chem. C 117 14374-14380 K. S. Deeg, J. J. Gutiérrez-Sevillano, R. Bueno-Pérez, J. B. Parra, C. O. Ania, M. Doblaré, S. Calero
2013 High Adsorption Capacities and Two-Step Adsorption of Polar Adsorbates on Cu-BTC Metal-Organic Framework J. Phys. Chem. C 117 (35) 18100-18111 Tom R. C. Van Assche, Tim Duerinck, Juan José Gutiérrez Sevillano, Sofia Calero, Gino V. Baron, and Joeri F. M. Denayer
2013 How ligands improve the hydrothermal stability and affect the adsorption in the IRMOF family PCCP 15 (40) 17696-704 Bellarosa, Luca; Gutierrez-Sevillano, Juan J; Calero, Sofia; Lopez, Nuria
2013 Adsorption of hydrogen sulphide on Metal-Organic Frameworks RSC ADVANCES 3 (34) 14737-14749 Gutierrez-Sevillano, JJ; Martin-Calvo, A ; Dubbeldam, D; Calero, S ; Hamad, S
2013 Understanding Adsorption of Highly Polar Vapors on Mesoporous MIL-100(Cr) and MIL-101 (Cr): Experiments and Molecular Simulations J. Phys. Chem. C 117 7613-7622 M.F. De Lange, J.J. Gutierrez-Sevillano, S. Hamad, T.J.H. Vlugt, S. Calero, J. Gascon, F. Kapteijn
2013 Adsorption of Polar Enantiomers in Achiral Zeolites J. Phys. Chem. C 117 1524-1530 A. Martin-Calvo, S. Calero, J.A. Martens, T.S. van Erp
2013 Toward a Transferable Set of Charges to Model Zeolitic Imidazolate Frameworks: Combined Experimental-Theoretical Research J. Phys. Chem. C 117 466-471 J.J. Gutierrez-Sevillano , S. Calero , C.O. Ania , J.B. Parra , F. Kapteijn , J. Gascon , and S. Hamad
2013 Effect of the Molecular Interactions on the Separation of Nonpolar Mixtures Using Cu-BTC Metal Organic Framework Microporous and Mesoporous Materials 165 79-83 Calero S.; Gutierrez-Sevillano, J.J. ; García-Pérez, E.
2012 Zeolite Force Fields and Experimental Siliceous Frameworks in a Comparative Infrared Study J. Phys. Chem. C 116 25797-25805 R. Bueno-Pérez, S. Calero, D. Dubbeldam, C.O. Ania, J.B. Parra, A.P. Zaderenko, P.J. Merkling
2012 On the Mechanism Behind the Instability of Isoreticular Metal-Organic Frameworks (IRMOFs) in Humid Environments Chemistry 18 12260-12266 L. Bellarosa, J.M. Castillo, T. Vlugt, S. Calero, N. López
2012 Fick Diffusion Coefficients in Ternary Liquid Systems from Equilibrium Molecular Dynamics Simulations Industrial & Engineering Chemical Research 51 (30) 10247-10258 X. Liu, A. Martin-Calvo, E. McGarrity, S. K. Schnell, S. Calero, J. M. Simon, D. Bedeauxk, S. Kjelstrup, A. Bardow, and T. J. H. Vlugt
2012 Early stages in the degradation of metal-organic frameworks in liquid water from first-principles molecular dynamics Physical Chemistry Chemical Physics 14 7240-7245 Bellarosa, L. Calero S. Lopez, N.
2012 Computer-Assisted Screening of Ordered Crystalline Nanoporous Adsorbents for Separation of Alkane Isomers Angewandte Chemie-International Edition 51 11867-11871 D .Dubbeldam, R. Krishna, S. Calero, A.Ö. Yazaydın
2012 Functionalisation of MOF open metal sites with pendant amines for CO2 capture Journal of Materials Chemistry 22 10155-10158 Montoro, C. Garcia, E. Calero S. Perez-Fernandez, M.A. Lopez, A.L. Barea, E. Navarro, J.A.R.
2012 Understanding Carbon Monoxide Capture Using Metal-Organic Frameworks Journal of Physical Chemistry C 116 6655-6663 A. Martin-Calvo, F. D. Lahoz-Martin, and S. Calero
2012 Influence of force field parameters on computed diffusion coefficients of CO2 in LTA-type zeolite Microporous and Mesoporous Materials 158 64-76 A. García-Sánchez, J. van den Bergh, J.M. Castillo, S. Calero, F. Kapteijn, T.J.H. Vlugt
2012 Understanding Gas-Induced Structural Deformation of ZIF-8 Journal of Physical Chemistry Letters 3 1159-1164 Ania, C.; Garcia-Perez, E.; Haro, M.; Gutierrez-Sevillano, J.J.; Valdes-Solis, T.; Parra, JB. and Calero, S.
2011 Molecular simulation investigation into the performance of Cu-BTC metal-organic frameworks for carbon dioxide-methane separations Physical Chemistry Chemical Physics 13 20453-20460 Gutierrez-Sevillano, J.J.; Caro-Perez, A.; Dubbeldam, D. and Calero, S.
2011 Effect of Air humidity on the removal of Carbon Tetrachloride from Air Using Cu-BTC Metal-Organic Frameworks Physical Chemistry Chemical Physics 13 11165-11174 A. Martin-Calvo, E. Garcia-Perez, A. Garcia-Sanchez, R. Bueno-Perez, S. Hamad, and S. Calero
2011 On the Performance of Cu-BTC Metal Organic Frameworks for Carbon Tetrachloride Gas Removal Chemical Communication 47 (1) 508-510 S. Calero, A. Martin-Calvo, S. Hamad, and E. Garcia-Perez
2011 External Surface Adsorption on Silicalite-1 Zeolite Studied by Molecular Simulation The Journal of Physical Chemistry C 115 15355-15360 García-Pérez E. Schnell, S. Castillo Sanchez, J. M. Calero, S. Kjelstrup, S. Dubbeldam, D. Vlugt, T. H. J.
2011 Predictive Model for Optimizing Guest-Host Lennard-Jones interactions in zeolites Journal of Physical Chemistry C 115 10187-10195 García-Sanchez A. Eggink E. McGarrity E. S. Calero S. Vlugt T. J. H.
2011 Influence of the sodium and calcium non-framework cations on the adsorption of hexane isomers in zeolite BEA Theoretical Chemistry Accounts 128 695-703 García-Pérez E.Barcia P. S.Silva J. A. C.Rodrigues A. E. Calero S.
2010 A Simulation Study of Hydrogen in Metal Organic Frameworks Adsorption Science and Technology 28 823-835 R. Bueno-Perez, E. Garcia-Perez, J.J. Gutierrez-Sevillano, P.J. Merkling, S. Calero
2010 Modelling of Transport and Accessibility in Zeolites Zeolites and Catalysis. Reactions and Applications 1 335-361 Calero S.
2010 On the application of chiral amplification via adsorption Chemical Engineering Science 65 6478-6485 van Erp T. S.Dubbeldam D.Calero S.Martens J.
2010 Performance of Chiral Zeolites for Enantiomeric Separation Revealed by Molecular Simulation Journal of Physical Chemistry C 114 22207-22213 Castillo J. M. Vlugt T. J. H.Dubbeldam D.Hamad S. Calero S.
2010 Modeling Adsorption and Self-Diffusion of Methane in LTA Zeolites: The Influence of Framework Flexibility Journal of Physical Chemistry C 114 15068-15074 García-Sánchez A.Dubbeldam D.Calero S.
2010 Analysis of the ITQ-12 Zeolite Performance in Propane-Propylene Separations Using a Combination of Experiments and Molecular Simulations Journal of Physical Chemistry C 114 14907-14914 J. J. Gutierrez-Sevillano, D. Dubbeldam, F. Rey, S. Valencia, M. Palomino, A. Martin-Calvo, and S. Calero
2010 Enantioselective Adsorption Characteristics of Aluminum Substituted MFI Zeolites Chemistry of Materials 22 4591-4601 Caremans T. P. van Erp T. S.Dubbeldam D.Castillo J. M. Martens J. A. Calero S.
2010 Effective Monte Carlo scheme for multicomponent gas adsorption and enantioselectivity in nanoporous materials Journal of Physical Chemistry Letters 1 2154-2158 van Erp T. S.Dubbeldam D.Caremans T. P. Calero S.Martens J. A.
2010 Adsorption and Diffusion of Water, Methanol, and Ethanol in All Silica DD3R. Experiments and Simulation Journal of Physical  Chemistry C 114 6877 Kuhn J.Castillo J. M. Gascón  J. Calero S.Dubbeldam D.Vlugt T. J. H.Kapteijn F.Gross J.
2010 Enantioselective Adsorption in Achiral Zeolites Angewandte Chemie International Edition 49 (17) 3010-3013 T. S. van Erp, T. P. Caremans, D. Dubbeldam, A. Martin-Calvo, S. Calero, and J. A. Martens
2009 Adsorption and Diffusion of Water, Methanol, and Ethanol in All Silica DD3R. Experiments and Simulation Journal of Physical  Chemistry C 113 14290-14301 Kuhn J.Castillo J. M. Gascón  J. Calero S.Dubbeldam D.Vlugt T. J. H.Kapteijn F.Gross J.
2009 Molecular Simulation Study on the Separation of Xylene Isomers in MIL-47 Metal Organic Frameworks Journal of Physical Chemistry C 113 20869-20874 Castillo J. M. Vlugt T. J. H.Calero S.
2009 Transferable Force Field for Carbon Dioxide Adsorption in Zolites Journal of Physical  Chemistry C 113 8814-8820 García-Sánchez A.Ania C.O. Parra J. B.Dubbeldam D.Vlugt T. J. H.Krishna R. Calero S.
2009 Low-Coverage Adsorption Properties of the Metal-Organic Framework MIL-47 Studied by Pulse Chromatography and Monte Carlo Simulations Physical Chemistry Chemical Physics 11 3515-3521 Finsy V. Calero S.García-Pérez E. Merkling P. J. Vedts G.De Vos D. E.  Baron  G. V.  Denayer J. F. M. 
2009 Evaluation of Various Water Models for Simulation of Adsorption in Hydrophobic Zeolites Molecular Simulation 35 1067-1076 Castillo J. M. Dubbeldam D.Vlugt T. J. H.Smit B. Calero S.
2009 Identification of Adsorption Sites in Cu-BTC by Experimentation and Molecular Simulation Langmuir 25 1725-1731 García-Pérez E. Gascón  J. Morales-Florez V.Castillo J. M. Kapteijn F.Calero S.
2009 Browsing the Stability of Titanium Oxynitrides of TiN1-xOx Composition Physical Review B 80 184112 Graciani J.Hamad S. Sanz J. F.
2009 Molecular Insights into the Self-Aggregation of Aromatic Molecules in the Synthesis of Nanoporous Aluminophosphates: A Multilevel Approach Journal of The American Chemical Society 131 16509-16524 Gómez-Hortigüela L.Hamad S. López-Arbeloa F. Pinar A. B. Pérez-Pariente J.Corá F.
2009 Modelling Nano-Clusters and Nucleation Physical Chemistry Chemical Physics 12 786- 811 Catlow R. C. A. Bromley S. T. Hamad S.  Mora-Fonz M.Sokol A. A.Woodley S. M.
2009 Experimental and Computational Studies of ZnS Nanostructures Molecular Simulation 35 1015-1032 Hamad S. Woodley S. M. Catlow R. C. A.
2009 Molecular Dynamics Simulation of the Effect of pH on the Adsorption of Rhodamine Laser Dyes on TiO2 Hydroxylated Surfaces Molecular Simulation 35 1140-1151 Hamad S. Sánchez-Valencia J. R.Barranco A. Mejías J. A. González-Elipe A. R.
2009 Incorporation and Thermal Evolution of Rhodamine 6G Dye Molecules Adsorbed in Porous Columnar Optical SiO2 Thin Films. Langmuir 25 9140-9148 Sánchez-Valencia J. R.Blaszczyk-Lezak I. Espinós J. P. Hamad S. González-Elipe A. R.Barranco A.
2008 Molecular simulations for adsorption and separation of natural gas in IRMOF-1 and Cu-BTC metal-organic frameworks Molecular Physical Chemistry Chemical Physics 10 7085-7091 A. Martin-Calvo, E. Garcia-Perez, J. M. Castillo, and S. Calero
2008 Understanding Water Adsorption in Cu-BTC Metal Organic Frameworks Journal of Physical Chemistry C 112 15934-15939 Castillo J. M. Vlugt T. J. H.Calero S.
2008 Unraveling the Argon Adsorption Processes in MFI-type Zeolites Journal of Physical Chemistry C 112 9976-9979 García-Pérez E. Parra J. B.Ania C.O. Dubbeldam D.Vlugt T. J. H.Castillo J. M. Merkling P. J. Calero S.
2008 Computing the Heat of Adsorption using Molecular Simulations: The Effect of Strong Coulombic Interactions Journal of Chemical Theory and Computation 4 1107–1118 Vlugt T. J. H.García-Pérez E. Dubbeldam D.Calero S.
2008 Shape Selective n-alkane Hydroconversion at Exterior Zeolite Surfaces- A Critical Review Journal of Catalysis 256 96-107 Maesen T. L. M. Krishna R. van Baten J. M. Smit B. Calero S.Castillo J. M.
2008 A New United Atom Force field for Adsorption of Alkenes in Zeolites Journal of Physical Chemistry C 112 2492-2498 Liu B.Smit B. Rey F.Valencia S.Calero S.
2008 Clustering of Glycine Molecules in Aqueous Solution Studied by Molecular Dynamics Simulation Journal of Physical Chemistry B 112 7280-7288 Hamad S. Hughes C. E. Catlow  C. R. A. Harris K. D. M.
2008 Low reactivity of non-bridging oxygen defects on stoichiometric silica surfaces Chemical Communications 4156-4158 Hamad S. Bromley S. T.
2007 A Simulation Study of Alkanes in Linde Type A zeolites Adsorption Science &Technology 25 417-429 García-Sánchez A.García-Pérez E. Dubbeldam D.Krishna R. Calero S.
2007 A Computational Study of CO2, N2, and CH4 Adsorption in Zeolites Adsorption 13 469-476 García-Pérez E. Parra J. B.Ania C.O. García-Sánchez A.van Baten J. M. Krishna R. Dubbeldam D.Calero S.
2007 Understanding Aluminium Location and Non-Framework Ions Effects on Alkane Adsorption in Aluminosilicates: A Molecular Simulation Study Journal of Physical Chemistry C 111 10419-10426 Liu B.García-Pérez E. Dubbeldam D.Smit B. Calero S.
2007 Incorporating the Loading Dependence of the Maxwell-Stefan Diffusivity in the Modeling of CH4 and CO2 Permeation across Zeolite Membranes Industrial Engineering Chemical & Research 46 2974-2986 Krishna R. van Baten J. M. García-Pérez E. Calero S.
2007 Can Models of Charged Rods Show Features of Undercooled Liquids? Journal of Molecular Liquids 134 136-141 Lago S.Cortada M. Lobato M. D. Gámez F. Basoalto M. Pedrosa J.M. Calero S.
2007 A Computational Method to Characterize Framework Aluminium in Aluminosilicates Angewandte Chemie International Edition 46 276-278 García-Pérez E. Dubbeldam D.Liu B. Smit B. Calero S.
2007 Modelling of Nucleation and Nanoparticle Structures Molecular Physics, 105 177-187 Mora-Fonz J. M. Hamad S. Catlow C. R. A.
2007 Symmetry-Adapted Configurational Modelling of Fractional Site Occupancy in Solids Journal of Physics-Condensed Matter, 19 256201 Grau-Crespo R. Hamad S. Catlow C. R. A. N. H. de Leeuw
2007 A Multi-Technique Approach for Probing the Evolution of Structural Properties during Crystallization of Organic Materials from Solution Faraday Discussions 36 71-89 Hughes C. E. Hamad S. Harris K. D. M. Catlow C. R. A. Griffiths P.
2007 Computer Modelling in Solid-State Chemistry Turning Points in Solid-State, Materials and Surface Science Catlow C. R. A. Hamad S. di Tommaso D.Sokol A. A. Woodley S. M.
2006 Influence of Cation Na/Ca-Ratio on Adsorption in LTA 5A: A Systematic Molecular Simulation Study of Alkane Chain length Journal of Physical  Chemistry B 110 23968-23976 García-Pérez E. Dubbeldam D.Maesen T. L. M. Calero S.
2006 Evaluation of a New Force Field for Describing the Adsorption Behavior of Alkanes in Various Pure Silica Zeolite Journal of Physical  Chemistry B 110 20166-20171 Liu B.Smit B. Calero S.
2006 Diffusion of CH4 and CO2 in MFI, CHA and DDR zeolite Chemical Physics Letters 429 219-224 Krishna R. van Baten J. M. García-Pérez E. Calero S.
2006 A Coarse-Graining Approach for the Proton-Complex in Protonated  Aluminosilicalites Journal of Physical  Chemistry B 110 5838-5841 Calero S.Lobato M. D. García-Pérez E. Mejías J. A. Lago S. Vlugt T. J. H.Maesen T. L. M. Smit B. Dubbeldam D.
2006 Dynamically Corrected Transition State Theory in Complex Geometries Journal of Physical  Chemistry B 110 3164-3172 Dubbeldam D. Beersen E. Calero S.Smit B.
2006 Searching the Microscopic Features Responsible for an Undercooled Liquid Behaviour in Charged Rods AIP proceedings 217-220 Lago S.Cortada M. Pernil E.  López-Vidal S.Calero S.
2006 Understanding Cage Effects in the n-alkane Conversion on Zeolites Journal of Catalysis 237 278-290 Maesen T. L. M. Beersen E. Calero S.Dubbeldam D.Smit B.
2006 Simulación Molecular de la Adsorción de Hidrocarburos en Zeolitas con Cationes de Intercambio Anales de la Real Sociedad Española de Química 102 21-26 Calero S.
2006 Electronic Excitation Energies of ZniSi Nanoparticles Nanotechnology 17 4100- 4105 Matxain J. M. Eriksson L. A. S. Mercero J. M. Ugalde  J. M. Spano E. Hamad S. Catlow  C. R. A.
2006 Kinetic Insights into the Role of the Solvent in the Polymorphism of 5-fluorouracil Journal of Physical  Chemistry B 110 3233-3329 Hamad S. Moon C. Catlow C. R. A. Hulme A. T. Price S. L.
2006 Properties of Small TiO2, ZrO2 and HfO2 Nanoparticles Journal of Materials Chemistry 16 1927-1933 Hamad S. Mejías J. A. Catlow C. R. A.
2006 Computational Study of the Relative Stabilities of ZnS Clusters, for Sizes between 1 and 4 nm Journal of Crystal Growth 294 Hamad S. Catlow C. R. A.
2006 Applications of DL_POLY and DL_MULTI to Organic Molecular Crystals Molecular Simulation, 32 985-997 Price S. L. Hamad S. Torrisi A.  KaramertzanisP. G.Leslie M. Catlow C. R. A.
2005 Molecular Path Control in Zeolite Membranes Proceedings of the National Academy of Sciences 102 12317-12320 Dubbeldam D. Beersen E. Calero S.Smit B.
2005 A New Insight on the Structural Changes of Quadrupole Linear Liquids Journal of Chemical Physics 123 184502-184512 Cortada M. Calero S.Lago S.
2005 Elucidating Alkane Adsorption in Sodium Exchanged Zeolites from Molecular Simulations to Empirical Equations Applied Surface Science 252 716-722 García-Pérez E. Torrens I. M. Lago S.Dubbeldam D.Vlugt T. J. H.Maesen T. L. M. Smit B. Krishna R. Calero S.
2005 Molecular Simulation of Adsorption of n-alkanes in Na-MFI Zeolites. Determination of Empirical Expressions Studies in Surface Science and Catalysis 158 1097-1104 García-Pérez E. Torrens I. M. Lago S.Krishna R. Smit B. Calero S.
2005 Structure and Properties of ZnS Nanoclusters Journal of Physical  Chemistry B 109 2703-2709 Hamad S. Catlow C. R. A. Spano E.Matxain J. M.  Ugalde J. M.
2005 Simulation of the Embryonic Stage of ZnS Formation from Aqueous Solution Journal of the American Chemical Society 127 2580-2590 Hamad S. Cristol S.Catlow C. R. A.
2005 Structure and Stability of Small TiO2 Nanoparticles Journal of Physical  Chemistry B 109 15741-15748 Hamad S. Catlow C. R. A. Woodley S. M. Lago S. Mejías J. A.
2004 The Selectivity of n-Hexane Hydroconversion on MOR-, MAZ- and FAU-type Zeolites. Journal of Catalysis 228 121-129 Calero S.Schenk M.Dubbeldam D.Maesen T. L. M. Smit B.
2004 Understanding the Role of Sodium During Adsorption. A Force Field for Alkanes in Sodium Exchanged Faujasites Journal of the American Chemical Society 126 11376-11385 Calero S.Dubbeldam D.Krishna R. Smit B. Vlugt T. J. H.Denayer F. M. Martens J. A.Maesen T. L. M.
2004 Force Field Parameterization through Fitting on Inflection Points in Isotherms Physical Review Letters 93 88302 Dubbeldam D. Calero S.Vlugt T. J. H.Krishna R. Maesen T. L. M. Beersen E. Smit B.
2004 Modelling of the Complex between a 15-resudue Peptide from mSos2 and the N-terminal SH3 domain of Grb2 by Molecular Dynamics Simulation. Chemistry and Biodiversity 1 505-519 Calero S.Lago S. van Gunsteren W. F. Daura X.
2004 United Atom Force Field for Alkanes in Nanoporous Materials Journal of Physical  Chemistry B 108 12301-12313 Dubbeldam D. Calero S.Vlugt T. J. H.Krishna R. Maesen T. L. M. Smit B.
2004 Alkane Hydrocraking: Shape Selectivity or Kinetics? Journal of Catalysis 221 241-251 Maesen T. L. M. Calero S.Schenk M.Smit B.
2004 ZnS bubble clusters with onion-like structures Chemical Communications 7 864-865 Spano E. Hamad S. Catlow C. R. A.
2004 Theoretical study of the adsorption of water on a model soot surface: II. Molecular dynamics simulations Journal of Physical  Chemistry B 108 5410-5415 Picaud S. Hoang P. N. M. Hamad S. Mejías J. A. Lago S.
2004 Theoretical study of the adsorption of water on a model soot surface: I. Quantum chemical calculations Journal of Physical  Chemistry B 108 5405-5409 Hamad S. Mejías J. A. Lago S.Picaud S.Hoang P. N. M.
2003 Simulating the Effect of Non-Framework Cations on the Adsorption of Alkanes in MFI-type Zeolites Journal of Physical  Chemistry B 107 12088-12093 Beersen E. Dubbeldam D.Smit B. Vlugt T. J. H.Calero S.
2003 Incommensurate Diffusion in Confined Systems Physical Review Letters 90 5901 Dubbeldam D. Calero S.Maesen T. L. M. Smit B.
2003 Classical Molecular Dynamics Simulation of Kappa Squared Factor in Resonance Energy Transfer for Linear Dipole Models Molecular simulations 29 519-525 Calero S.Lago S. Garzón B.
2003 Understanding the Window Effect in Zeolite Catalysis Angewandte Chemie International Edition 42 3623-3626 Dubbeldam D. Calero S.Maesen T. L. M. Smit B.
2003 On the Structure of Liquids Composed of Shifted Dipole Linear Molecules Physical Review E 68 Lago S.López-Vidal S.Garzón B. Mejías J. A. Anta J. A. Calero S.
2003 High Pressure Liquid Phase Hydroconversion of Heptane/Nonane Mixture on Pt/H-Y Zeolite Catalyst Journal of Catalysis 220 66-73 Denayer J. F. M. Ocakoglu R. A. Huybrechts W. Dejonckheere B. Martens J. A. Jacobs P. Calero S.Krishna R. Smit B. Baron G. V.
2003 The Influence of Charge Distribution on the Thermophysical Properties of Polar Linear Molecules Journal of Chemical Physics 118 11079-11091 Calero S.Garzón B. Lago S.
2003 Shape Selectivity through Entropy Journal of Catalysis 214 88-99 Schenk M.Calero S.Maesen T. L. M. Vlugt T. J. H.van Benthem L. Verbeek M. G. Schnell B.Smit B.
2003 Computational Evidence of Bubble ZnS Clusters Journal of Physical  Chemistry B 107 10337-10340 Spano E. Hamad S. Catlow C. R. A.
2002 The Influence of Non-Framework Sodium Cations on the Adsorption of Alkanes in MFI- and MOR-type Zeolites Journal of Physical  Chemistry B 106 10659-10667 Beersen E. Smit B. Calero S.
2002 Understanding Zeolite Catalysis: Inverse Shape Selectivity Revised Angewandte Chemie International Edition 41 2499-2502 Schenk M.Calero S.Maesen T. L. M. van Benthem L. L.Verbeek  M. G. Smit B.
2002 Investigation of Entropy Effects during Sorption of Mixtures of Alkanes in MFI Zeolite Chemical Engineering Journal 88 81-94 Krishna R. Calero S.Smit B.
2002 Entropy Effects during Sorption of Alkanes in Zeolites Chemical Society Review 31 185-194 Krishna R. Smit B. Calero S.
2002 A Computational Study of the Hydration of the OH Radical Journal of Physical  Chemistry A 106 9104-9113 Hamad S. Lago S. Mejías J. A.
2002 Surface Structures and Cristal Morphology of ZnS: Computacional Study Journal of Physical  Chemistry B 106 11002-11008 Hamad S. Cristol S.Catlow C. R. A.
2001 Configurational Entropy Effects during Sorption of Hexane Isomers in Silicalite Journal of Catalysis 202 395-401 Calero S.Smit B. Krishna R.
2001 Separation of Linear, mono-methyl and di-methyl Alkanes in the 5-7 Carbon Atom Range by Exploiting Configurational Entropy Effects during Sorption on Silicalite-1 Physical Chemistry Chemical Physics 3 4390 - 4398 Calero S.Smit B. Krishna R.
2001 Monte Carlo Simulations of Symmetric and Asymmetric Angular Model Liquids Journal of  Chemical Physics   114 9075-9082 Calero S.Garzón B. Mejías J. A. Lago S.
2001 Calculation of the Free Energy of Proton Transfer from an Aqueous Phase to Liquid Acetonitrile Journal of Physical  Chemistry B 105 9872-9878 Mejías J. A. Hamad S. Lago S.
2000 Suitability of the Kihara Potential to Predict Molecular Spectra of Linear Polyatomic Liquids Journal of Physical  Chemistry B 104 5808-5815 Calero S.Garzón B. Jorge S. Mejías J. A. Tortajada J. Lago S.
2000 Beschreibung Alternativer Kaeltemittel und ihrer Gemische mit BACKONE- Gleichungen Chemie Ingenieur Technik 72 738-742 Wendland M. Calero S. Weingerl U. Fischer J.
1999 A New and More Direct Test of Hubbard Relations from Molecular Mass Distribution Influence on Linear Liquid Dynamics Journal of Chemical Physics 111 5434-5440 Calero S.Lago S. Garzón B.
1998 Description of Alternative Refrigerants with BACKONE Equations Fluid Phase Equilibria 152 1-22

Calero S.

Wendland M.Fischer J.
1998 Phase Equilibria of a Square-Well Monomer-Dimer Mixture: Gibbs Ensemble Computer Simulation and SAFT-VR Theory Physical Review 2035-2044 Davies L. A.Gil-Villegas A. Jackson G. Calero S.Lago S.
1997 Accurate Simulations of the Vapor-Liquid Equilibrium of Important Organic Solvents and other Diatomics The Journal of Physical Chemistry B 101 6763-6771 Lago S.Garzón B. Calero S.Vega C.
1997 Non-Equilibrium Properties of Linear Polar Kihara Fluids from Molecular Dynamics. Results for Models and for Liquid Acetonitrile The Journal of Chemical Physics 107 2034-2045 Calero S.Garzón B. MacDowell L. G. Lago S.
1997 Dynamic and Transport Properties Simulations of Linear Kihara Fluids. Preliminar results Información Tecnológica 8 185-191 Calero S.Lago S. MacDowell L. G. Garzón B. Vega C.
1997 Dynamical Properties and Coefficients of Linear Kihara fluids The Journal of Chemical Physics 106 4753-4767 MacDowell L. G. Garzón B. Calero S.Lago S.
1996 The Vapor-Liquid Equilibrium of n-Alkanes Journal of Physics-Condensed Matter 8 9643-9648 Vega C. Garzón B. MacDowell L. G. Padilla P. Calero S.Lago S.