Grupo de Teoría y Simulaciones
Publicaciones (93) Publicaciones en las que ha participado algún/a investigador/a
2024
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An integrated experimental and theoretical approach to probe Cr(vi) uptake using decorated halloysite nanotubes for efficient water treatment
RSC Advances, Vol. 14, Núm. 5, pp. 2947-2960
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Mejorar los conocimientos y las prácticas científicas de los estudiantes de ingeniería mediante su participación en el desarrollo de proyectos STEM
31 Encuentros Internacionales de Didáctica de las Ciencias Experimentales: Hacia una educación científica alineada con la Agenda 2030
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Tuning Reprocessing Temperature of Aliphatic Polyurethane Networks by Alkoxyamine Selection
ACS Applied Polymer Materials, Vol. 6, Núm. 12, pp. 7057-7065
2023
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A combined computational and experimental study of metathesis and nucleophile-mediated exchange mechanisms in boronic ester-containing vitrimers
Polymer Chemistry, Vol. 15, Núm. 3, pp. 181-192
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Shedding light on the microstructural differences of polymer latexes synthesized from bio-based and oil-based C8 acrylate isomers
European Polymer Journal, Vol. 198
2022
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Aging Effect of Catechol Redox Polymer Nanoparticles for Hybrid Supercapacitors
Batteries and Supercaps, Vol. 5, Núm. 9
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Combined DFT and MD Simulation Protocol to Characterize Self-Healing Properties in Disulfide-Containing Materials: Polyurethanes and Polymethacrylates as Case Studies
Frontiers in Materials, Vol. 9
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Computational study of the transamination reaction in vinylogous acyls: Paving the way to design vitrimers with controlled exchange kinetics
Journal of Polymer Science, Vol. 60, Núm. 13, pp. 1988-1999
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Experimental and theoretical study of the effect of different functionalities of graphene oxide/polymer composites on selective CO2 capture
Scientific reports, Vol. 12, Núm. 1, pp. 15992
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Fundamental Insights into Free-Radical Polymerization in the Presence of Catechols and Catechol-Functionalized Monomers
Macromolecules, Vol. 55, Núm. 1, pp. 49-64
2021
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A specific neuromuscular warm-up focusing on ankle sprain injuries in elite basketball
Apunts: Educación física y deportes, Núm. 145, pp. 60-67
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Ionic inter-particle complexation effect on the performance of waterborne coatings
Polymers, Vol. 13, Núm. 18
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Mild Open-Shell Character of BODIPY and Its Impact on Singlet and Triplet Excitation Energies
Journal of Chemical Theory and Computation, Vol. 17, Núm. 9, pp. 5825-5838
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Novel imino- And aryl-sulfonate based photoacid generators for the cationic ring-opening polymerization of ϵ-caprolactone
Polymer Chemistry, Vol. 12, Núm. 28, pp. 4035-4042
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Selective Chemical Upcycling of Mixed Plastics Guided by a Thermally Stable Organocatalyst
Angewandte Chemie - International Edition, Vol. 60, Núm. 12, pp. 6710-6717
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Theoretical characterization of new frustrated lewis pairs for responsive materials
Polymers, Vol. 13, Núm. 10
2020
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Nearly Perfect 3D Structures Obtained by Assembly of Printed Parts of Polyamide Ionene Self-Healing Elastomer
ACS Applied Polymer Materials, Vol. 2, Núm. 11, pp. 4352-4359
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Proton trap effect on catechol-pyridine redox polymer nanoparticles as organic electrodes for lithium batteries
Sustainable Energy and Fuels, Vol. 4, Núm. 8, pp. 3934-3942
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Selective Organocatalytic Preparation of Trimethylene Carbonate from Oxetane and Carbon Dioxide
ACS Catalysis, Vol. 10, Núm. 10, pp. 5399-5404
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Synthesis of Functionalized Cyclic Carbonates through Commodity Polymer Upcycling
ACS Macro Letters, Vol. 9, Núm. 4, pp. 443-447