Trabajos de Sofia Calero

Trabajos de Nombre

Chemistry


  Listando 36 trabajos del autor/autora 38
Lista de trabajos en el área Chemistry
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Article Homochiral Metal-Organic Frameworks for Enantioselective Separations in Liquid Chromatography Corella-Ochoa, Nieves; Tapia, Jesus B.; Rubin, Heather N.; Lillo, Vanesa; Gonzalez-Cobos, Jesus; Luis Nunez-Rico, Jose; Balestra, Salvador R. G.; Almora-Barrios, Neyvis; Lledos, Marina; Guell-Bara, Arnau; Cabezas-Gimenez, Juanjo; Escudero-Adan, Eduardo C.; JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 0002-7863 (2019) DOI / 10.1021/jacs.9b06500 Green published, Green accepted
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Article Selective sulfur dioxide adsorption on crystal defect sites on an isoreticular metal organic framework series Marleny Rodriguez-Albelo, L.; Lopez-Maya, Elena; Hamad, Said; Rabdel Ruiz-Salvador, A.; Calero, Sofia; Navarro, Jorge A. R. NATURE COMMUNICATIONS (2017) DOI / 10.1038/ncomms14457 Green published, Green submitted, Gold
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Article Effect of diol isomer/water mixtures on the stability of Zn-MOF-74 Gonzalez-Galan, Carmen; Balestra, Salvador R. G.; Luna-Triguero, Azahara; Madero-Castro, Rafael Maria; Zaderenko, Ana Paula; Calero, Sofia DALTON TRANSACTIONS 1477-9226 (2021) DOI / 10.1039/d0dt03787g Gold other
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Review iRASPA: GPU-accelerated visualization software for materials scientists Dubbeldam, David; Calero, Sofia; Vlugt, Thijs J. H. MOLECULAR SIMULATION 0892-7022 (2018) DOI / 10.1080/08927022.2018.1426855 Green published, Bronze
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Article Efficient modelling of ion structure and dynamics in inorganic metal halide perovskites Balestra, Salvador R. G.; Vicent-Luna, Jose Manuel; Calero, Sofia; Tao, Shuxia; Anta, Juan A. JOURNAL OF MATERIALS CHEMISTRY A 2050-7488 (2020) DOI / 10.1039/d0ta03200j
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Article Discovery of an Optimal Porous Crystalline Material for the Capture of Chemical Warfare Agents Matito-Martos, Ismael; Moghadam, Peyman Z.; Li, Aurelia; Colombo, Valentina; Navarro, Jorge A. R.; Calero, Sofia; Fairen-Jimenez, David CHEMISTRY OF MATERIALS 0897-4756 (2018) DOI / 10.1021/acs.chemmater.8b00843
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Article Aqueous Co-Solvent in Zwitterionic-based Protic Ionic Liquids as Electrolytes in 2.0 V Supercapacitors Lu, Xuejun; Vicent-Luna, Jose Manuel; Calero, Sofia; Roldan-Ruiz, Maria J.; Jimenez, Ricardo; Ferrer, M. Luisa; Gutierrez, Maria C.; del Monte, Francisco CHEMSUSCHEM 1864-5631 (2020) DOI / 10.1002/cssc.202002028
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Article Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions Aziz, Alex; Rabdel Ruiz-Salvador, A.; Hernandez, Norge C.; Calero, Sofia; Hamad, Said; Grau-Crespo, Ricardo JOURNAL OF MATERIALS CHEMISTRY A 2050-7488 (2017) DOI / 10.1039/c7ta01278k Green submitted, Hybrid, Green accepted
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Article The role of hydrogen bonding in the dehydration of bioalcohols in hydrophobic pervaporation membranes Madero-Castro, Rafael M.; Calero, Sofia; Yazaydin, A. Ozgur JOURNAL OF MOLECULAR LIQUIDS 0167-7322 (2021) DOI / 10.1016/j.molliq.2021.117297
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Article Adsorption of Alkanes in Zeolites LTA and FAU: Quasi-Equilibrated Thermodesorption Supported by Molecular Simulations Slawek, Andrzej; Manuel Vicent-Luna, Jose; Ogorzaly, Karolina; Valencia, Susana; Rey, Fernando; Makowski, Waclaw; Calero, Sofia JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2019) DOI / 10.1021/acs.jpcc.9b07907
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Article Influence of Flexibility on the Separation of Chiral Isomers in STW-Type Zeolite Bueno-Perez, Rocio; Balestra, Salvador R. G.; Camblor, Miguel A.; Min, Jung Gi; Hong, Suk Bong; Merkling, Patrick J.; Calero, Sofia CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2018) DOI / 10.1002/chem.201705627 Green submitted
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Article Looking at the "Water-in-Deep-Eutectic-Solvent" System: A Dilution Range for High Performance Eutectics Lopez-Salas, Nieves; Manuel Vicent-Luna, Jose; Imberti, Silvia; Posada, Elena; Jesus Roldan, Maria; Anta, Juan A.; Balestra, Salvador R. G.; Madero Castro, Rafael M.; Calero, Sofia; Jimenez-Rioboo, Rafael J.; Concepcion Gutierrez, Maria; Luisa Ferrer, Mari ACS SUSTAINABLE CHEMISTRY & ENGINEERING 2168-0485 (2019) DOI / 10.1021/acssuschemeng.9b05096
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Article The Si-Ge substitutional series in the chiral STW zeolite structure type Rigo, Reus T.; Balestra, Salvador R. G.; Hamad, Said; Bueno-Perez, Rocio; Rabdel Ruiz-Salvador, A.; Calero, Sofia; Camblor, Miguel A. JOURNAL OF MATERIALS CHEMISTRY A 2050-7488 (2018) DOI / 10.1039/c8ta03879a Green submitted
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Article New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves Polat, H. Mert; Salehi, Hirad S.; Hens, Remco; Wasik, Dominika O.; Rahbari, Ahmadreza; de Meyer, Frederick; Houriez, Celine; Coquelet, Christophe; Calero, Sofia; Dubbeldam, David; Moultos, Othonas A.; Vlugt, Thijs J. H. JOURNAL OF CHEMICAL INFORMATION AND MODELING 1549-9596 (2021) DOI / 10.1021/acs.jcim.1c00652 Green published, Hybrid
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Article Gate-Opening Mechanism of Hydrophilic-Hydrophobic Metal-Organic Frameworks: Molecular Simulations and Quasi-Equilibrated Desorption Slawek, Andrzej; Manuel Vicent-Luna, Jose; Marszalek, Bartosz; Gil, Barbara; Morris, Russell E.; Makowski, Waclaw; Calero, Sofia CHEMISTRY OF MATERIALS 0897-4756 (2018) DOI / 10.1021/acs.chemmater.8b01603
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Article Intermediate states approach for adsorption studies in flexible metal- organic frameworks Rogacka, Justyna; Formalik, Filip; Triguero, Azahara L.; Firlej, Lucyna; Kuchta, Bogdan; Calero, Sofia PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2019) DOI / 10.1039/c8cp06817h
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Article Y Enhancing separation efficiency in European syngas industry by using zeolites Luna-Triguero, A.; Vicent-Luna, J. M.; Jansman, M. J.; Zafeiropoulos, G.; Tsampas, M. N.; van de Sanden, M. C. M.; Akse, H. N.; Calero, S. CATALYSIS TODAY 0920-5861 (2021) DOI / 10.1016/j.cattod.2020.03.061
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Article Tuning the separation properties of zeolitic imidazolate framework core-shell structures via post-synthetic modification Sanchez-Lainez, Javier; Veiga, Adrian; Zornoza, Beatriz; Balestra, Salvador R. G.; Hamad, Said; Rabdel Ruiz-Salvador, A.; Calero, Sofia; Tellez, Carlos; Coronas, Joaquin JOURNAL OF MATERIALS CHEMISTRY A 2050-7488 (2017) DOI / 10.1039/c7ta08778k Green accepted
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Article Adsorptive separation of ethane and ethylene using IsoReticular Metal-Organic Frameworks Lahoz-Martin, Francisco D.; Calero, Sofia; Gutierrez-Sevillano, Juan Jose; Martin-Calvo, Ana MICROPOROUS AND MESOPOROUS MATERIALS 1387-1811 (2017) DOI / 10.1016/j.micromeso.2017.04.009
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Article Adsorption of Cyclohexane in Pure Silica Zeolites: High-Throughput Computational Screening Validated by Experimental Data Slawek, Andrzej; Grzybowska, Karolina; Manuel Vicent-Luna, Jose; Makowski, Waclaw; Calero, Sofia CHEMPHYSCHEM 1439-4235 (2018) DOI / 10.1002/cphc.201800968
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Article Adsorption of Light Alcohols in a High Hydrophobic Metal Azolate Framework Madero-Castro, R. M.; Vicent-Luna, J. M.; Calero, S. JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2019) DOI / 10.1021/acs.jpcc.9b05508
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Article Metastable Zr/Hf-MOFs: the hexagonal family of EHU-30 and their water-sorption induced structural transformation Perfecto-Irigaray, Maite; Beobide, Garikoitz; Calero, Sofia; Castillo, Oscar; da Silva, Ivan; Gutierrez-Sevillano, Juan Jose; Luque, Antonio; Perez-Yanez, Sonia; Velasco, Leticia F. INORGANIC CHEMISTRY FRONTIERS 2052-1553 (2021) DOI / 10.1039/d1qi00997d
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Article Cadmium-BINOL Metal-Organic Framework for the Separation of Alcohol Isomers Bueno-Perez, Rocio; Merkling, Patrick J.; Gomez-Alvarez, Paula; Calero, Sofia CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2017) DOI / 10.1002/chem.201604171 Green published, Hybrid
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Review Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials Dubbeldam, David; Walton, Krista S.; Vlugt, Thijs J. H.; Calero, Sofia ADVANCED THEORY AND SIMULATIONS (2019) DOI / 10.1002/adts.201900135 Green published, Hybrid
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Article Carbon Dioxide Capture Enhanced by Pre-Adsorption of Water and Methanol in UiO-66 Jajko, Gabriela; Kozyra, Pawel; Jose Gutierrez-Sevillano, Juan; Makowski, Waclaw; Calero, Sofia CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2021) DOI / 10.1002/chem.202102181 Hybrid
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Article Diffusion Patterns in Zeolite MFI: The Cation Effect Perez-Carbajo, J.; Dubbeldam, D.; Calero, S.; Merkling, P. J. JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2018) DOI / 10.1021/acs.jpcc.8b08963
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Article Unravelling the influence of carbon dioxide on the adsorptive recovery of butanol from fermentation broth using ITQ-29 and ZIF-8 Martin-Calvo, Ana; Van der Perre, Stijn; Claessens, Benjamin; Calero, Sofia; Denayer, Joeri F. M. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c8cp01034j
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Article Effect of lattice shrinking on the migration of water within zeolite LTA Perez-Carbajo, J.; Balestra, S. R. G.; Calero, S.; Merkling, P. J. MICROPOROUS AND MESOPOROUS MATERIALS 1387-1811 (2020) DOI / 10.1016/j.micromeso.2019.109808 Green submitted
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Article Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)-MOF-74 Luna-Triguero, Azahara; Manuel Vicent-Luna, Jose; Becker, Tim M.; Vlugt, Thijs J. H.; Dubbeldam, David; Gomez-Alvarez, Paula; Calero, Sofia CHEMISTRYSELECT 2365-6549 (2017) DOI / 10.1002/slct.201601095 Green accepted, Green submitted
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Article Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74 Becker, Tim M.; Luna-Triguero, Azahara; Manuel Vicent-Luna, Jose; Lin, Li-Chiang; Dubbeldam, David; Calero, Sofia; Vlugt, Thijs J. H. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c8cp05750h
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Article Adsorption equilibrium of nitrogen dioxide in porous materials Matito-Martos, I.; Rahbari, A.; Martin-Calvo, A.; Dubbeldam, D.; Vlugt, T. J. H.; Calero, S. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c7cp08017d Green submitted, Green published
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Article Effect of Light Gases in the Ethane/Ethylene Separation Using Zeolitic imidazolate Frameworks Lahoz-Martin, Francisco D.; Martin-Calvo, Ana; Gutierrez-Sevillano, Juan Jose; Calero, Sofia JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2018) DOI / 10.1021/acs.jpcc.8b01305
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Article Phase Transition Induced by Gas Adsorption in Metal-Organic Frameworks Luna-Triguero, Azahara; Manuel Vicent-Luna, Jose; Calero, Sofia CHEMISTRY-A EUROPEAN JOURNAL 0947-6539 (2018) DOI / 10.1002/chem.201801157
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Article Fitting electron density as a physically sound basis for the development of interatomic potentials of complex alloys Ortiz-Roldan, Jose M.; Esteban-Manzanares, Gustavo; Lucarini, Sergio; Calero, Sofia; Segurado, Javier; Montero-Chacon, Francisco; Ruiz-Salvador, A. Rabdel; Hamad, Said PHYSICAL CHEMISTRY CHEMICAL PHYSICS 1463-9076 (2018) DOI / 10.1039/c8cp02591f
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Article Olefin/Paraffin Separation in Open Metal Site Cu-BTC Metal-Organic Framework Luna-Triguero, A.; Vicent-Luna, J. M.; Gomez-Alvarez, P.; Calero, S. JOURNAL OF PHYSICAL CHEMISTRY C 1932-7447 (2017) DOI / 10.1021/acs.jpcc.6b11808
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Article EMIMBF4 in ternary liquid mixtures of water, dimethyl sulfoxide and acetonitrile as "tri-solvent-in-salt" electrolytes for high-performance supercapacitors operating at -70 degrees C Lu, Xuejun; Vicent-Luna, Jose Manuel; Calero, Sofia; Madero-Castro, Rafael M.; Gutierrez, Maria C.; Ferrer, M. Luisa; del Monte, Francisco ENERGY STORAGE MATERIALS 2405-8297 (2021) DOI / 10.1016/j.ensm.2021.05.026 Hybrid, Green published