1. Jajko, G., Calero, S., Kozyra, P., Makowski, W., Sławek, A., Gil, B., & Gutiérrez-Sevillano, J. J. (2022). Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66. Communications Chemistry, 5(1). https://doi.org/10.1038/s42004-022-00742-z


  1. Rubio, A., Jimenez, J., & Pérez-Pulido, A. J. (2022). Assessment of selection pressure exerted on genes from complete pangenomes helps to improve the accuracy in the prediction of new genes. Briefings in Bioinformatics, 23(2). https://doi.org/10.1093/bib/bbac010


  1. Delgado-Campos, A., & Cuetos, A. (2022). Influence of homeostatic mechanisms of bacterial growth and division on structural properties of biofilms. A computer simulation study. https://doi.org/10.1103/PhysRevE.106.034402


  1. Gil-G alvez, A., Jim enez-Gancedo, S., erez-Posada, A. P., Franke, M., Acemel, R. D., Lin, C.-Y., Chou, C., Su, Y.-H., Yu, J.-K., Bertrand, S., Schubert, M., Hector Escriv, H., Tena, J. J., & Luis Gomez-Skarmeta, J. G. (2022). Gain of gene regulatory network interconnectivity at the origin of vertebrates. https://doi.org/10.1073/pnas


  1. Jajko, G., Gutiérrez-Sevillano, J. J., Sławek, A., Szufla, M., Kozyra, P., Matoga, D., Makowski, W., & Calero, S. (2022). Water adsorption in ideal and defective UiO-66 structures. Microporous and Mesoporous Materials, 330. https://doi.org/10.1016/j.micromeso.2021.111555


  1. González-Galán, C., de Fez-Febré, M., Giancola, S., González-Cobos, J., Vidal-Ferran, A., Galán-Mascarós, J. R., Balestra, S. R. G., & Calero, S. (2022). Separation of Volatile Organic Compounds in TAMOF-1. ACS Applied Materials and Interfaces. https://doi.org/10.1021/acsami.2c05223


  1. Ramón Avilés-Moreno, J., Berden, G., Oomens, J., & Martínez-Haya, B. (2022). Accepted Manuscript Insights into the binding of arginine to adenosine phosphate from mimetic complexes. Physical Chemistry Chemical Physics J. Oomens. https://doi.org/10.1039/D2CP04371H


  1. Franke, M., de la Calle-Mustienes, E., Neto, A., Almuedo-Castillo, M., Irastorza-Azcarate, I., Acemel, R. D., Tena, J. J., Santos-Pereira, J. M., & Gómez-Skarmeta, J. L. (2021). CTCF knockout in zebrafish induces alterations in regulatory landscapes and developmental gene expression. Nature Communications, 12(1). https://doi.org/10.1038/s41467-021-25604-5


  1. Perfecto-Irigaray, M., Beobide, G., Calero, S., Castillo, O., da Silva, I., Gutierrez Sevillano, J. J., Luque, A., Pérez-Yáñez, S., & Velasco, L. F. (2021). Metastable Zr/Hf-MOFs: The hexagonal family of EHU-30 and their water-sorption induced structural transformation. Inorganic Chemistry Frontiers, 8(22), 4767–4779. https://doi.org/10.1039/d1qi00997d


  1. Jajko, G., Kozyra, P., Gutiérrez-Sevillano, J. J., Makowski, W., & Calero, S. (2021). Carbon Dioxide Capture Enhanced by Pre-Adsorption of Water and Methanol in UiO-66. Chemistry - A European Journal, 27(59), 14653–14659. https://doi.org/10.1002/chem.202102181


  1. Gutiérrez-Sevillano, J. J., Martin-Calvo, A., Dubbeldam, D., & Calero, S. (2021). Modifying the hydrophobic nature of MAF-6. Separation and Purification Technology, 277. https://doi.org/10.1016/j.seppur.2021.119422


  1. González-Galán, C., Balestra, S. R. G., Luna-Triguero, A., Madero-Castro, R. M., Zaderenko, A. P., & Calero, S. (2021). Effect of diol isomer/water mixtures on the stability of Zn-MOF-74. Dalton Transactions, 50(5), 1808–1815. https://doi.org/10.1039/d0dt03787g


  1. Rogacka, J., Seremak, A., Luna-Triguero, A., Formalik, F., Matito-Martos, I., Firlej, L., Calero, S., & Kuchta, B. (2021). High-throughput screening of metal – Organic frameworks for CO2 and CH4 separation in the presence of water. Chemical Engineering Journal, 403. https://doi.org/10.1016/j.cej.2020.126392


  1. Gutierrez-Sevillano, J. J., Podsiadły-Paszkowska, A., Szyja, B. M., & Calero, S. (2021). On the design of models for an accurate description of the water – hematite interface. Applied Surface Science, 560. https://doi.org/10.1016/j.apsusc.2021.149884


  1. Madero-Castro, R. M., Vicent-Luna, J. M., Peng, X., & Calero, S. (2021). Adsorption of Linear Alcohols in Amorphous Activated Carbons: Implications for Energy Storage Applications. ACS Sustainable Chemistry and Engineering. https://doi.org/10.1021/acssuschemeng.1c06315


  1. Pérez-Pulido, A. J., Asencio-Cortés, G., Brokate-Llanos, A. M., Brea-Calvo, G., Rodríguez-Grinõlo, R., Garzón, A., & Munõz, M. J. (2021). Serial co-expression analysis of host factors from SARS-CoV viruses highly converges with former high-throughput screenings and proposes key regulators. Briefings in Bioinformatics, 22(2), 1038–1052. https://doi.org/10.1093/bib/bbaa419


  1. Rubio, A., & Pérez-Pulido, A. J. (2021). Protein-coding genes of helicobacter pylori predominantly present purifying selection though many membrane proteins suffer from selection pressure: A proposal to analyze bacterial pangenomes. Genes, 12(3), 1–10. https://doi.org/10.3390/genes12030377


  1. Lobo-Cabrera, F. J., Patti, A., Govantes, F., & Cuetos, A. (2021). Polymer-induced microcolony compaction in early biofilms: A computer simulation study. Physical Review E, 103(5). https://doi.org/10.1103/PhysRevE.103.052407


  1. Lobo-Cabrera, F. J., Navarro, T., Iannini, A., Casares, F., & Cuetos, A. (2021). Quantitative Relationships Between Growth, Differentiation, and Shape That Control Drosophila Eye Development and Its Variation. Frontiers in Cell and Developmental Biology, 9. https://doi.org/10.3389/fcell.2021.681933


  1. Morillo, N., Martínez-Haya, B., & Cuetos, A. (2021). Tailoring the phase diagram of discotic mesogens. Soft Matter, 17(38), 8693–8704. https://doi.org/10.1039/d1sm00624j


  1. Patti, A., & Cuetos, A. (2021). Dynamics of colloidal cubes and cuboids in cylindrical nanopores. Physics of Fluids, 33(9). https://doi.org/10.1063/5.0063152


  1. González García, Á., Tuinier, R., de With, G., & Cuetos, A. (2020). Directional-dependent pockets drive columnar-columnar coexistence. Soft Matter, 16(29), 6720 6724. https://doi.org/10.1039/d0sm00802h


  1. Rubio, A., Mier, P., Andrade-Navarro, M. A., Garzón, A., Jiménez, J., & Pérez-Pulido, A. J. (2020). CRISPR sequences are sometimes erroneously translated and can contaminate public databases with spurious proteins containing spaced repeats. Database, 2020. https://doi.org/10.1093/database/baaa088


  1. Labrador-Herrera, G., Pérez-Pulido, A. J., Álvarez-Marín, R., Casimiro-Soriguer, C. S., Cebrero-Cangueiro, T.,Morán-Barrio, J., Pachón, J., Viale, A. M., & Pachón-Ibáñez, M. E. (2020). Virulence role of the outer membrane protein CarO in carbapenem-resistant Acinetobacter baumannii. Virulence, 11(1), 1727–1737. https://doi.org/10.1080/21505594.2020.1855912


  1. Casimiro-Soriguer, C. S., Rubio, A., Jimenez, J., & Pérez-Pulido, A. J. (2020). Ancient evolutionary signals of protein-coding sequences allow the discovery of new genes in the Drosophila melanogaster genome. BMC Genomics, 21(1). https://doi.org/10.1186/s12864-020-6632-y


  1. Casimiro-Soriguer, C. S., Rigual, M. M., Brokate-Llanos, A. M., Muñoz, M. J., Garzón, A., Pérez-Pulido, A. J., &Jimenez, J. (2020). Using AnABlast for intergenic sORF prediction in the Caenorhabditis elegans genome. Bioinformatics, 36(19), 4827–4832. https://doi.org/10.1093/bioinformatics/btaa608


  1. Madero-Castro., R.M., (2020) EosFiLiC: Calculo de las líneas de campo electrostático en el interior de estructuras periódicas. MOLQLA, 39: 38-41


  1. Mirzad Rafael, E., Corbett, D., Cuetos, A., & Patti, A. (2020). Self-assembly of freely-rotating polydisperse cuboids: Unveiling the boundaries of the biaxial nematic phase. Soft Matter, 16(24), 5565–5570. https://doi.org/10.1039/d0sm00484g


  1. Cuetos, A., Morillo, N., & Martĺnez-Haya, B. (2020). Coadsorption of Counterionic Colloids at Fluid Interfaces: A Coarse-Grained Simulation Study of Gibbs Monolayers. Langmuir, 36(11), 2877–2885. https://doi.org/10.1021/acs.langmuir.9b03886


  1. García Daza, F. A., Cuetos, A., & Patti, A. (2020). Dynamic Monte Carlo simulations of inhomogeneous colloidal suspensions. Physical Review E, 102(1). https://doi.org/10.1103/PhysRevE.102.013302


  1. Calero-Delgado, B., Pérez-Pulido, A. J., Benítez-Cabello, A., Martín-Platero, A. M., Casimiro-Soriguer, C. S.,Martínez-Bueno, M., Arroyo-López, F. N., & Jiménez Díaz, R. (2019). Multiple Genome Sequences of Lactobacillus pentosus Strains Isolated from Biofilms on the Skin of Fermented Green Table Olives. https://doi.org/10.1128/MRA


  1. Avilés-Moreno, J. R., Gámez, F., Berden, G., Martens, J., Oomens, J., & Martínez-Haya, B. (2020). Multipodal coordination and mobility of molecular cations inside the macrocycle valinomycin. Physical Chemistry Chemical Physics, 22(35), 19725–19734. https://doi.org/10.1039/d0cp02996c


  1. Jaraĺz-Arroyo, I., Martin-Calvo, A., Gutiérrez-Sevillano, J. J., Barranco, C., Diaz-Diaz, N., & Calero, S. (2020). OCEAN: An Algorithm to Predict the Separation of Biogas Using Zeolites. Industrial and Engineering Chemistry Research, 59(15), 7212–7223. https://doi.org/10.1021/acs.iecr.9b06451


  1. Lu, X., Vicent-Luna, J. M., Calero, S., Roldán-Ruiz, M. J., Jiménez, R., Ferrer, M. L., Gutiérrez, M. C., & del Monte, F. (2020). Aqueous Co-Solvent in Zwitterionic-based Protic Ionic Liquids as Electrolytes in 2.0 V Supercapacitors. ChemSusChem, 13(22), 5983–5995. https://doi.org/10.1002/cssc.202002028


  1. González-Galán, C., Luna-Triguero, A., Vicent-Luna, J. M., Zaderenko, A. P., Sławek, A., Sánchez-de-Armas, R., & Calero, S. (2020). Exploiting the π-bonding for the separation of benzene and cyclohexane in zeolites. Chemical Engineering Journal, 398. https://doi.org/10.1016/j.cej.2020.125678


  1. Peng, X., Vicent-Luna, J. M., & Jin, Q. (2020). Separation of CF4/N2, C2F6/N2, and SF6/N2 Mixtures in Amorphous Activated Carbons Using Molecular Simulations. ACS Applied Materials and Interfaces, 12(17), 20044–20055. https://doi.org/10.1021/acsami.0c01043


  1. Gil-Gálvez, A., Jiménez-Gancedo, S., Acemel, R. D., Schubert, M., Escrivá, H., Tena, J. J., & Luis Gómez-, J. (2020.). Gain of gene regulatory network interconnectivity at the origin of vertebrates bioRxiv. https://doi.org/10.1101/2020.04.25.061077


  1. Romero-Muñiz, C., Gavira-Vallejo, J. M., Merkling, P. J., & Calero, S. (2020). Impact of Small Adsorbates in the Vibrational Spectra of Mg- And Zn-MOF-74 Revealed by First-Principles Calculations. ACS Applied Materials and Interfaces, 12(49), 54980–54990. https://doi.org/10.1021/acsami.0c16629


  1. Balestra, S. R. G., Vicent-Luna, J. M., Calero, S., Tao, S., & Anta, J. A. (2020). Efficient modelling of ion structure and dynamics in inorganic metal halide perovskites. Journal of Materials Chemistry A, 8(23), 11824–11836. https://doi.org/10.1039/d0ta03200j


  1. Matito-Martos, I., Martin-Calvo, A., Ania, C. O., Parra, J. B., Vicent-Luna, J. M., & Calero, S. (2020). Role of hydrogen bonding in the capture and storage of ammonia in zeolites. Chemical Engineering Journal, 387. https://doi.org/10.1016/j.cej.2020.124062


  1. Perez-Carbajo, J., Balestra, S. R. G., Calero, S., & Merkling, P. J. (2020). Effect of lattice shrinking on the migration of water within zeolite LTA. Microporous and Mesoporous Materials, 293. https://doi.org/10.1016/j.micromeso.2019.109808


  1. Luna-Triguero, A., Sławek, A., Sánchez-de-Armas, R., Gutiérrez-Sevillano, J. J., Ania, C. O., Parra, J. B., Vicent-Luna, J. M., & Calero, S. (2020). Π-Complexation for olefin/paraffin separation using aluminosilicates. Chemical Engineering Journal, 380. https://doi.org/10.1016/j.cej.2019.122482


  1. Luna-Triguero, A., Sławek, A., Huinink, H. P., Vlugt, T. J. H., Poursaeidesfahani, A., Vicent-Luna, J. M., & Calero, S. (2019). Enhancing the Water Capacity in Zr-Based Metal-Organic Framework for Heat Pump and Atmospheric Water Generator Applications. ACS Applied Nano Materials, 2(5), 3050–3059. https://doi.org/10.1021/acsanm.9b00416


  1. Sławek, A., Vicent-Luna, J. M., Ogorzały, K., Valencia, S., Rey, F., Makowski, W., & Calero, S. (2019). Adsorption of Alkanes in Zeolites LTA and FAU: Quasi-Equilibrated Thermodesorption Supported by Molecular Simulations. Journal of Physical Chemistry C, 123(49), 29665–29678. https://doi.org/10.1021/acs.jpcc.9b07907


  1. Peng, X., Vicent-Luna, J. M., Jain, S. K., Jin, Q., & Singh, J. K. (2019). Computational Study of the Effect of Functional Groups on Water Adsorption in Mesoporous Carbons: Implications for Gas Adsorption. ACS Applied Nano Materials, 2(11), 7103–7113. https://doi.org/10.1021/acsanm.9b01633


  1. Vicent-Luna, J.M., & Calero, S. (2019) Cristales porosos impregnados con líquidos iónicos para captura. An. Quím, 115 (3): 200-208


  1. Cuetos, A., Mirzad Rafael, E., Corbett, D., & Patti, A. (2019). Biaxial nematics of hard cuboids in an externalfield. Soft Matter, 15(9), 1922–1926. https://doi.org/10.1039/C8SM02283F


  1. Morillo, N., Patti, A., & Cuetos, A. (2019). Brownian dynamics simulations of oblate and prolate colloidal particles in nematic liquid crystals. Journal of Chemical Physics, 150(20). https://doi.org/10.1063/1.5090975


  1. Mangas, E. L., Rubio, A., Álvarez-Marín, R., Labrador-Herrera, G., Pachón, J., Pachón-Ibáñez, M. E., Divina, F., & Pérez-Pulido, A. J. (2019). Pangenome of acinetobacter baumannii uncovers two groups of genomes, one of them with genes involved in CRISPR/Cas defence systems associated with the absence of plasmids and exclusive genes for biofilm formation. Microbial Genomics, 5(11). https://doi.org/10.1099/mgen.0.000309


  1. Santos-Pereira, J. M., Gallardo-Fuentes, L., Neto, A., Acemel, R. D., & Tena, J. J. (2019). Pioneer and repressive functions of p63 during zebrafish embryonic ectoderm specification. Nature Communications, 10(1). https://doi.org/10.1038/s41467-019-11121-z


  1. Corella-Ochoa, M. N., Tapia, J. B., Rubin, H. N., Lillo, V., González-Cobos, J., Núñez-Rico, J. L., Balestra, S. R. G., Almora-Barrios, N., Lledós, M., Guëll-Bara, A., Cabezas-Giménez, J., Escudero-Adán, E. C., Vidal-Ferran, A., Calero, S., Reynolds, M., Martí-Gastaldo, C., & Galán-Mascarós, J. R. (2019). Homochiral Metal-Organic Frameworks for Enantioselective Separations in Liquid Chromatography. Journal of the American Chemical Society, 141(36), 14306–14316. https://doi.org/10.1021/jacs.9b06500


  1. Matito-Martos, I., Garciá-Reyes, J., Martin-Calvo, A., Dubbeldam, D., & Calero, S. (2019). Improving Ammonia Production Using Zeolites. Journal of Physical Chemistry C, 123(30), 18475–18481. https://doi.org/10.1021/acs.jpcc.9b05366


  1. Avilés-Moreno, J. R., Berden, G., Oomens, J., & Martínez-Haya, B. (2019). Insights into the Recognition of Phosphate Groups by Peptidic Arginine from Action Spectroscopy and Quantum Chemical Computations. Journal of Physical Chemistry B, 123(35), 7528–7535. https://doi.org/10.1021/acs.jpcb.9b06201


  1. Liu, A., Peng, X., Jin, Q., Jain, S. K., Vicent-Luna, J. M., Calero, S., & Zhao, D. (2019). Adsorption and Diffusion of Benzene in Mg-MOF-74 with Open Metal Sites. ACS Applied Materials and Interfaces, 11(4), 4686–4700. https://doi.org/10.1021/acsami.8b20447


  1. Avilés-Moreno, J. R., Berden, G., Oomens, J., & Martínez-Haya, B. (2019). A Cl - hinge for cyclen macrocycles: Ionic Interactions and tweezer-like complexes. Frontiers in Chemistry, 7(MAR). https://doi.org/10.3389/fchem.2019.00143


  1. Perez-Carbajo, J., Parra, J. B., Ania, C. O., Merkling, P. J., & Calero, S. (2019). Molecular Sieves for the Separation of Hydrogen Isotopes. ACS Applied Materials and Interfaces, 11(20), 18833–18840. https://doi.org/10.1021/acsami.9b02736


  1. Madero-Castro, R. M., Vicent-Luna, J. M., & Calero, S. (2019). Adsorption of Light Alcohols in a High Hydrophobic Metal Azolate Framework. Journal of Physical Chemistry C, 123(39), 23987–23994. https://doi.org/10.1021/acs.jpcc.9b05508


  1. Acemel, R. D., Govantes, F., & Cuetos, A. (2018). Computer simulation study of early bacterial biofilm development. Scientific Reports, 8(1). https://doi.org/10.1038/s41598-018-23524-x


  1. Calero-Delgado, B., Martín-Platero, A. M., Pérez-Pulido, A. J., Benítez-Cabello, A., Casimiro-Soriguer, C. S., Martínez-Bueno, M., Arroyo-López, F. N., Rodríguez-Gómez, F., Bautista-Gallego, J., Garrido-Fernández, A.,& Jiménez-Díaz, R. (2018). Draft genome sequences of six Lactobacillus pentosus strains isolated from brines of traditionally fermented Spanish-style green table olives. Genome Announcements, 6(18). https://doi.org/10.1128/genomeA.00379-18


  1. Patti & A. Cuetos (2018) Monte Carlo simulation of binary mixtures of hard colloidal cuboids, MolecularSimulation, 44:6, 516-522, DOI: 10.1080/08927022.2017.1402307


  1. Acemel, R. D., Govantes, F., & Cuetos, A. (2018). Computer simulation study of early bacterial biofilm development. Scientific Reports, 8(1). https://doi.org/10.1038/s41598-018-23524-x


  1. Cuetos, A., Morillo, N., & Patti, A. (2018). Fickian yet non-Gaussian diffusion is not ubiquitous in soft matter.Physical Review E, 98(4). https://doi.org/10.1103/PhysRevE.98.042129


  1. Corbett, D., Cuetos, A., Dennison, M., & Patti, A. (2018). Dynamic Monte Carlo algorithm for out-of-equilibrium processes in colloidal dispersions. Physical Chemistry Chemical Physics, 20(22), 15118–15127.https://doi.org/10.1039/c8cp02415d


  1. Avilés-Moreno, J. R., Berden, G., Oomens, J., & Martínez-Haya, B. (2018). Intra-cavity proton bonding and anharmonicity in the anionophore cyclen. Physical Chemistry Chemical Physics, 20(13), 8968–8975. https://doi.org/10.1039/c8cp00660a


  1. Sławek, A., Grzybowska, K., Vicent-Luna, J. M., Makowski, W., & Calero, S. (2018). Adsorption of Cyclohexane in Pure Silica Zeolites: High-Throughput Computational Screening Validated by Experimental Data. ChemPhysChem, 19(24), 3364–3371. https://doi.org/10.1002/cphc.201800968


  1. Avilés-Moreno, J. R., Berden, G., Oomens, J., & Martínez-Haya, B. (2018). Guanidinium/ammonium competition and proton transfer in the interaction of the amino acid arginine with the tetracarboxylic 18-crown-6 ionophore. Physical Chemistry Chemical Physics, 20(6), 4067–4073. https://doi.org/10.1039/c7cp07975c


  1. Avilés-Moreno, J. R., Berden, G., Oomens, J., & Martínez-Haya, B. (2018). Complexes of Crown Ether Macrocycles with Methyl Guanidinium: Insights into the Capture of Charge in Peptides. ChemPhysChem, 19(17), 2169–2175. https://doi.org/10.1002/cphc.201800596


  1. Vicent-Luna, J. M., Gutiérrez-Sevillano, J. J., Hamad, S., Anta, J., & Calero, S. (2018). Role of Ionic Liquid [EMIM]+[SCN]- in the Adsorption and Diffusion of Gases in Metal-Organic Frameworks. ACS Applied Materials and Interfaces, 10(35), 29694–29704. https://doi.org/10.1021/acsami.8b11842


  1. Sławek, A., Vicent-Luna, J. M., Marszałek, B., Gil, B., Morris, R. E., Makowski, W., & Calero, S. (2018). Gate-Opening Mechanism of Hydrophilic-Hydrophobic Metal-Organic Frameworks: Molecular Simulations and Quasi-Equilibrated Desorption. Chemistry of Materials, 30(15), 5116–5127. https://doi.org/10.1021/acs.chemmater.8b01603


  1. Perez-Carbajo, J., Dubbeldam, D., Calero, S., & Merkling, P. J. (2018). Diffusion Patterns in Zeolite MFI: The Cation Effect. Journal of Physical Chemistry C, 122(51), 29274–29284. https://doi.org/10.1021/acs.jpcc.8b08963


  1. Avilés-Moreno, J. R., Berden, G., Oomens, J., & Martínez-Haya, B. (2017). Isolated complexes of the amino acid arginine with polyether and polyamine macrocycles, the role of proton transfer. Physical Chemistry Chemical Physics, 19(46), 31345–31351. https://doi.org/10.1039/c7cp04270a


  1. Casimiro-Soriguer, C. S., Muñoz-Mérida, A., & Pérez-Pulido, A. J. (2017). Sma3s: A universal tool for easy functional annotation of proteomes and transcriptomes. Proteomics, 17(12). https://doi.org/10.1002/pmic.201700071


  1. Mier, P., Pérez-Pulido, A. J., Reynaud, E. G., & Andrade-Navarro, M. A. (2017). Reading the evolution of compartmentalization in the ribosome assembly toolbox: The YRG protein family. PLoS ONE, 12(1). https://doi.org/10.1371/journal.pone.0169750


  1. Cuetos, A., Dennison, M., Masters, A., & Patti, A. (2017). Phase behaviour of hard board-like particles. SoftMatter, 13(27), 4720–4732. https://doi.org/10.1039/c7sm00726d