2023 |
On the Use of Water and Methanol with Zeolites for Heat Transfer |
ACS Sustainable Chem. Eng. |
11(11) |
4317–4328 |
R.M. Madero-Castro, A. Luna-Triguero, A. Sławek, J.M. Vicent-Luna, S. Calero |
2022 |
Separation of Volatile Organic Compounds in TAMOF-1 |
ACS Appl. Mater. Interfaces |
14(27) |
30772–30785 |
C. González-Galán, M. de Fez-Febré, S. Giancola, J. González-Cobos, A. Vidal-Ferran, J.R. Galán-Mascarós, S.R.G. Balestra, S. Calero |
2022 |
Adsorption of Linear Alcohols in Amorphous Activated Carbons: Implications for Energy Storage Applications |
ACS Sustainable Chem. Eng. |
10(20) |
6509–6520 |
R.M. Madero-Castro, J.M. Vicent-Luna, X. Peng, S. Calero |
2021 |
Modifying the hydrophobic nature of MAF-6 |
Sep. Purif. Technol. |
27 |
119422 |
J.J. Gutiérrez-Sevillano, A. Martin-Calvo, D. Dubbeldam, S. Calero |
2021 |
The role of hydrogen bonding in the dehydration of bioalcohols inhydrophobic pervaporation membranes |
J. Mol. Liq. |
340 |
117297 |
R.M. Madero-Castro, S. Calero, A.O. Yazaydin |
2021 |
Carbon dioxide capture enhanced by pre-adsorption of water and methanol in UiO-66 |
Chem. Eur. J. |
27 |
14653 |
G. Jajko, P. Kozyra, J.J. Gutiérrez-Sevillano, W. Makowski, S. Calero |
2021 |
New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves |
J. Chem. Inf. Model. |
31(8) |
3752-3757 |
H.M. Polat, H.S. Salehi, R. Hens, D.O. Wasik, A. Rahbari, F. de Meyer, C. Houriez, C. Coquelet, S. Calero, D. Dubbeldam, O.A. Moultos, T.J.H. Vlugt |
2021 |
Chemical thermodynamics and kinetics for life and environmental sciences: 100 solved problems |
PIRAMIDE EDICIONES, S.A. |
|
1-290 |
J.A. Anta, S. Calero, A. Cuetos |
2021 |
EMIMBF4 in ternary liquid mixtures of water, dimethyl sulfoxide and acetonitrile as “tri-solvent-in-salt” electrolytes for high-performance supercapacitors operating at -70 °C |
Energy Storage Mater. |
40 |
368-385 |
X. Lu, J.M. Vicent-Luna, S. Calero, R.M. Madero-Castro, M.C. Gutiérrez, M.L. Ferrera, F. Monte |
2021 |
Potential of CO2 capture from flue gases by physicochemical and biological methods: A comparative study |
Chem. Eng. J. |
417 |
128020 |
I. Matito-Martos, C. Sepúlveda, C. Gómez, G. Acién, J. Perez-Carbajo, J.A. Delgado, V.I Águeda, C. Ania, J.B. Parra, S. Calero, J.A. Anta |
2021 |
On the design of models for an accurate description of the water – hematite interface |
Appl. Surf. Sci. |
560 |
149884 |
J.J. Gutierrez-Sevillano, A. Podsiadły-Paszkowska, B.M. Szyja, S. Calero |
2021 |
In Silico Screening of Zeolites for High-Pressure Hydrogen Drying |
ACS Appl. Mater. Interfaces. |
13(7) |
8383-8394 |
M. Erdős, D.F. Geerdink, A. Martin-Calvo, E.A. Pidko, L.J.P. van den Broeke, S. Calero, T.J.H. Vlugt and O.A. Moultos |
2021 |
Effect of Diol Isomers/Water Mixtures on the Stability of Zn-MOF74 |
Dalton Trans. |
50 |
1808-1815 |
C. González-Galán, S.R.G. Balestra, A. Luna-Triguero, R.M. Madero-Castro, A.P. Zadarenko, S. Calero |
2021 |
High-throughput screening of metal–Organic frameworks for CO2 and CH4 separation in the presence of water |
Chem. Eng. J. |
403 |
126392 |
J. Rogacka, A. Seremak, A. Luna-Triguero F. Formalik, I. Matito-Martos, L. Firleja, S. Calero, B. Kuchta |
2020 |
Impact of Small Adsorbates in the Vibrational Spectra of Mg- and Zn-MOF-74 Revealed by First-Principles Calculations |
ACS Appl. Mater. Interfaces |
12(49) |
54980-54990 |
C. Romero-Muñiz, J.M. Gavira-Vallejo, P.J. Merkling, S. Calero |
2020 |
Aqueous Co‐Solvent in Zwitterionic‐based Protic Ionic Liquids as Electrolytes in 2.0 V Supercapacitors |
ChemSusChem |
13(22) |
5983-5995 |
X. Lu, J.M. Vicent‐Luna, S. Calero, M.J. Roldán‐Ruiz, R. Jiménez, M.L. Ferrer, M.C. Gutiérrez, F. del Monte |
2020 |
Further Extending the Dilution Range of the “Solvent-in-DES” Regime upon the Replacement of Water by an Organic Solvent with Hydrogen Bond Capabilities. |
ACS Sustainable Chem. Eng. |
8(32) |
12120-12131 |
N. López-Salas, J.M. Vicent-Luna, E. Posada, S. Imberti, R.M. Madero-Castro, S. Calero, C.O. Ania, R.J. Jiménez-Riobóo, M.C. Gutiérrez, M.L. Ferrer, F. del Monte |
2020 |
OCEAN: An Algorithm to Predict the Separation of Biogas Using Zeolites. |
Ind. Eng. Chem. Res. |
59(15) |
7212-7223 |
I. Jaraíz-Arroyo, A. Martin-Calvo, J.J. Guitiérrez-Sevillano, C. Barranco, N. Diaz-Diaz, S. Calero |
2020 |
Efficient modelling of ion structure and dynamics in inorganic metal halide perovskites. |
J. Mater. Chem. A. |
8 |
11824-11836 |
S.R.G. Balestra, J.M. Vicent-Luna, S. Calero, Shuxia Tao, J.A. Anta |
2020 |
Effect of lattice shrinking on the migration of water within zeolite LTA. |
Microporous Mesoporous Mater. |
293 |
109808 |
J. Perez-Carbajo, S.R.G. Balestra, S. Calero, P.J. Merkling |
2020 |
Exploiting the π-bonding for the Separation of Benzene and Cyclohexane in Zeolites. |
Chem. Eng. J |
398 |
125678 |
C. González-Galán, A. Luna-Triguero, J.M. Vicent-Luna, A. P. Zaderenko, A. Sławek, R. Sánchez-de-Armas, S.Calero |
2020 |
Enhancing Separation Efficiency in European Syngas Industry by Using Zeolites. |
Catal. Today |
362 |
113-121 |
A. Luna-Triguero, J. M. Vicent-Luna, T. M. Jansman, G. Zafeiropoulos, M. N. Tsampas, M. C. M. van de Sanden, H. N. Akse, S. Calero |
2020 |
Role of hydrogen bonding in the capture and storage of ammonia in zeolites |
Chem. Eng. J |
387 |
124062 |
I.Matito-Martos, A. Martin-Calvo, C.O. Ania, J.B. Parra, J.M. Vicent-Luna, S.Calero |
2020 |
π-Complexation for olefin/paraffin separation using aluminosilicates |
Chem. Eng. J |
380 |
122482-122482 |
A. Luna-Triguero, A. Sławek, R. Sánchez-de-Armas, J. J. Gutiérrez-Sevillano, C. O. Ania, J. B. Parra, J. M. Vicent-Luna, S.Calero |
2019 |
Adsorption of Alkanes in Zeolites LTA and FAU: Quasi-Equilibrated Thermodesorption Supported by Molecular Simulations |
J. Phys. Chem. C |
123 |
29665-29678 |
A. Sławek, J. M. Vicent-Luna, K. Ogorzały, S. Valencia, F. Rey, W. Makowski, S. Calero |
2019 |
Looking at the “Water-in-Deep-Eutectic-Solvent” System: A Dilution Range for High Performance Eutectics |
ACS Sustainable Chem. Eng. |
7 |
17565-17573 |
N. López-Salas, J. M. Vicent-Luna, S. Imberti, E. Posada, M. J. Roldán, J. A. Anta, S. R. G. Balestra, R. M. Madero-Castro, S. Calero, R. J. Jiménez-Riobóo, M. C. Gutiérrez, M. L. Ferrer, F. del Monte |
2019 |
Adsorption of Light Alcohols in a High Hydrophobic Metal Azolate Framework |
J. Phys. Chem. C |
123(39) |
23987-23994 |
R.M. Madero-Castro, J.M. Vicent-Luna, S. Calero |
2019 |
Homochiral Metal–Organic Frameworks for Enantioselective Separations in Liquid Chromatography |
J. Am. Chem. Soc. |
141(36) |
14306-14316 |
M. Nieves Corella-Ochoa, Jesús B. Tapia, Heather N. Rubin, Vanesa Lillo, Jesús González-Cobos, José Luis Núñez-Rico, Salvador R.G. Balestra, Neyvis Almora-Barrios, Marina Lledós, Arnau Güell-Bara, Juanjo Cabezas-Giménez, Eduardo C. Escudero-Adán, Anton Vidal-Ferran, Sofía Calero, Melissa Reynolds, Carlos Martí-Gastaldo, José Ramón Galán-Mascarós |
2019 |
Using Aliphatic Alcohols to Tune Benzene Adsorption in MAF‐6 |
Adv. Theory Simul |
|
1900112 |
A. Martin-Calvo, J.J. Gutierrez-Sevillano, D. Dubbeldam, S. Calero |
2019 |
Acetylene Storage and Separation Using Metal–Organic Frameworks with Open Metal Sites |
ACS Appl. Mater. Interfaces |
11 |
31499-31507 |
A. Luna-Triguero, J. M. Vicent-Luna, R. M. Madero-Castro, P. Gómez-Álvarez, S. Calero |
2019 |
Improving Ammonia Production Using Zeolites |
J. Phys. Chem. C |
123 (30) |
18475-18481 |
I. Matito-Martos,J. Garcia-Reyes, A. Martin-Calvo, D. Dubbeldam, S. Calero |
2019 |
Enhancing the Water Capacity in Zr-based Metal-Organic Framework for Heat Pump and Atmospheric Water Generator Applications |
ACS Appl. Nano. Mater |
2 |
3050-3059 |
A. Luna-Triguero, A. Slawek, H. Huinink, T. J. H. Vlugt, A. Poursaeidesfahani, J. M. Vicent-Luna, S. Calero |
2019 |
Cristales Porosos Impregnados con Líquidos Iónicos para Captura y Separación de Dióxido de Carbono |
An. Quim. |
115 |
200-208 |
J. M. Vicent-Luna, S. Calero |
2019 |
Macroscopic and Microscopic View of Competitive and Cooperative Adsorption of Alcohol Mixtures on ZIF-8 |
LANGMUIR |
35(11) |
3887-3896 |
B. Claessens; A. Martin-Calvo; J.J. Gutierrez-Sevillano; N. Nicolas; J. F. M. Denayer; J. Cousin-Saint-Remit |
2019 |
Molecular Sieves for the Separation of Hydrogen Isotopes |
ACS Appl. Mater. Interfaces |
11 (20) |
18833-18840 |
J. Perez-Carbajo, J. B. Parra, C. O. Ania, P. J. Merkling, and S. Calero |
2019 |
Adsorption and diffusion of benzene in Mg-MOF-74 with open metal sites |
ACS Appl. Mater. Interfaces |
11 |
4686-4700 |
A. Liu, X. Peng, Q. Jin, S. K. Jain, J. M. Vicent-Luna, S. Calero, D. Zhao |
2019 |
Intermediate states approach for adsorption studies in flexible metal-organic frameworks |
Phys. Chem. Chem. Phys. |
21 |
3294-3303 |
J. Rogacka, F. Formalik, A. Luna-Triguero, L. Firlej, B. Kuchta, S. Calero |
2018 |
Diffusion Patterns in Zeolite MFI: The Cation Effect |
J. Phys. Chem. C |
122 (51) |
29274–29284 |
J. Perez-Carbajo, D. Dubbeldam, S. Calero, and P. J. Merkling |
2018 |
Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74 |
Phys. Chem. Chem. Phys. |
20 |
28848-28859 |
T. M. Becker, A. Luna-Triguero, J. M.Vicent-Luna, L. C. Lin, D. Dubbeldam, S. Calero and T. J. H. Vlugt |
2018 |
Adsorption of Cyclohexane in Pure Silica Zeolites: High‐Throughput Computational Screening Validated by Experimental Data |
ChemPhysChem. |
19(24) |
3364-3371 |
A. Sławek, K. Grzybowska, J. M. Vicent‐Luna, W. Makowski, S. Calero |
2018 |
Role of Ionic Liquid [EMIM]+[SCN]− in the Adsorption and Diffusion of Gases in Metal-Organic Frameworks |
ACS Appl. Mater. Interfaces |
10 |
29694-29704 |
J. M. Vicent-Luna, J. J. Gutiérrez-Sevillano, S. Hamad, J. A. Anta, S. Calero |
2018 |
Gate-Opening Mechanism of Hydrophilic–Hydrophobic Metal–Organic Frameworks: Molecular Simulations and Quasi-Equilibrated Desorption |
Chem. Matter. |
30 |
5116-5127 |
A. Sławek, J. M. Vicent-Luna, B. Marszałek, B. Gil, R. E. Morris, W. Makowski, S. Calero |
2018 |
The Si–Ge substitutional series in the chiral STW zeolite structure type |
J. Mater. Chem. A. |
6 |
15110-15122 |
R. T. Rigo, S. R. G. Balestra, S. Hamad, R. Bueno-Perez, A. R. Ruiz-Salvador, S. Calero, M. A. Camblor |
2018 |
Discovery of an Optimal Porous Crystalline Material for the Capture of Chemical Warfare Agents |
Chem. Matter. |
30 |
4571-4579 |
I. Matito-Martos, P. Z. Moghadam, A. Li, V. Colombo, J. A. R. Navarro, S. Calero, D. Fairen-Jimenez |
2018 |
Zeolites for CO2-CO-O2 Separation to Obtain CO2-Neutral Fuels |
ACS Appl. Mater. Interfaces |
10 |
20512-20520 |
J. Perez-Carbajo, I. Matito-Martos, S. R. G. Balestra, M. N. Tsampas, M. C. M. van de Sanden, J. A. Delgado, V. I. Agueda, P. J. Merkling, S. Calero |
2018 |
Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys |
Phys. Chem. Chem. Phys. |
20 |
18647-18656 |
J. M. Ortiz-Roldan, G. Esteban-Manzanares, S. Lucarini, S. Calero, J. Segurado, F. Montero-Chacon, A. R. Ruiz-Salvador, S. Hamad |
2018 |
Identifying Zeolite Topologies for Storage and Release of Hydrogen |
J. Phys. Chem. C |
122 |
12485-12493 |
A. Martin-Calvo, J. J. Gutiérrez-Sevillano, I. Matito-Martos, T. J. H. Vlugt, S. Calero |
2018 |
Molecular Dynamics Analysis of Charge Transport in Ionic‐Liquid Electrolytes Containing Added Salt with Mono, Di, and Trivalent Metal Cations |
ChemPhysChem. |
19 |
1665-1673 |
J.M. Vicent‐Luna, E. Azaceta, S. Hamad, J.M. Ortiz‐Roldán, R. Tena‐Zaera, S. Calero, J.A. Anta |
2018 |
Phase Transition Induced by Gas Adsorption in Metal‐Organic Frameworks |
Chem. Eur. J. |
24 |
8530-8534 |
A. Luna‐Triguero, J.M. Vicent‐Luna, S. Calero |
2018 |
Improving Olefin Purification Using Metal Organic Frameworks with Open Metal Sites |
ACS Appl. Mater. Interfaces |
10 |
16911–16917 |
A. Luna-Triguero, J.M. Vicent-Luna, A. Poursaeidesfahani, T.J.H. Vlugt, R. Sánchez-de-Armas, P. Gómez-Álvarez, S. Calero |
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. |