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Publications 2024

Relevant articles published by IQTC-UB members

The list of articles and book chapters are ordered by year of publication. In the following index, select the period of time you would like to check in order to see the corresponding list of publications.

  1. A. Abhervé, N. Mroweh, H. Cui, R. Kato, N. Vanthuyne, P. Alemany, E. Canadell and N. Avarvari, “Enantiomorphic single component conducting nickel(ii) and platinum(ii) bis(diethyl-dddt) crystalline complexes”, Nanoscale, 17, 1350-1361, (2024).
  2. B. M. Abraham, M. V. Jyothirmai, P. Sinha, F. Viñes, J. K. Singh and F. Illas, “Catalysis in the digital age: Unlocking the power of data with machine learning”, Wiley Interdisciplinary Reviews: Computational Molecular Science, 14, (2024).
  3. A. Al Taleb, F. Viñes and D. Farías, “Suppression of Elastic Scattering of CH4 by Graphene Passivation of Ni(111)”, Journal of Physical Chemistry C, 128, 21182-21189, (2024).
  4. M. Allés, L. Meng, I. Beltrán, F. Fernández and F. Viñes, “Atomic Hydrogen Interaction with Transition Metal Surfaces: A High-Throughput Computational Study”, Journal of Physical Chemistry C, 128, 20129-20139, (2024).
  5. D. Almacellas, S. C. C. van der Lubbe, A. A. Grosch, I. Tsagri, P. Vermeeren, C. Fonseca Guerra and J. Poater, “Cooperativity in Hydrogen-Bonded Macrocycles Derived from Nucleobases”, European Journal of Organic Chemistry, 27, (2024).
  6. M. Armand, A. Nin-Hill, A. Ardá, E. Berrino, J. Désiré, A. Martin-Mingot, B. Michelet, J. Jiménez-Barbero, Y. Blériot, C. Rovira and S. Thibaudeau, “Glycosylium Ions in Superacid Mimic the Transition State of Enzyme Reactions”, Journal of the American Chemical Society, 146, 32618-32626, (2024).
  7. M. Artola, J. M. F. G. Aerts, G. A. van der Marel, C. Rovira, J. D. C. Codée, G. J. Davies and H. S. Overkleeft, “From Mechanism-Based Retaining Glycosidase Inhibitors to Activity-Based Glycosidase Profiling”, Journal of the American Chemical Society, 146, 24729-24741, (2024).
  8. A. I. Avilés-Alía, J. Zulaica, J. J. Perez, J. Rubio-Martínez, R. Geller and J. M. Granadino-Roldán, “The Discovery of inhibitors of the SARS-CoV-2 S protein through computational drug repurposing”, Computers in Biology and Medicine, 171, (2024).
  9. E. L. Baró, F. Catti, C. Estarellas, O. Ghashghaei and R. Lavilla, “Drugs from drugs: New chemical insights into a mature concept”, Drug Discovery Today, 29, (2024).
  10. E. L. Baró, P. Nadal Rodríguez, J. Juárez-Jiménez, O. Ghashghaei and R. Lavilla, “Reaction Space Charting as a Tool in Organic Chemistry Research and Development”, Advanced Synthesis and Catalysis, 366, 551-573, (2024).
  11. S. Betkhoshvili, I. D. P. R. Moreira, J. Poater and J. Maria Bofill, “Pathway to Polyradicals: A Planar and Fully π-Conjugated Organic Tetraradical(oid)”, Journal of Physical Chemistry Letters, 15, 5243-5249, (2024).
  12. S. Betkhoshvili, J. Poater, I. D. P. R. Moreira and J. M. Bofill, “Leap from Diradicals to Tetraradicals by Topological Control of π-Conjugation”, Journal of Organic Chemistry, 89, 14006-14020, (2024).
  13. A. Biswas, M. D. Sharma, S. Kapse, S. Samui, R. Thapa, S. Gupta, K. Sudarshan and R. S. Dey, “Coordination Structure Modulation in Group-VIB Metal Doped Ag3PO4 Augments Active Site Density for Electrocatalytic Conversion of N2 to NH3”, Small, 20, (2024).
  14. J. M. Bofill, M. Severi, W. Quapp, J. Ribas-Ariño, I. de P. R. Moreira and G. Albareda, “Optimal Oriented External Electric Fields to Trigger a Barrierless Oxaphosphetane Ring Opening Step of the Wittig Reaction”, Chemistry – A European Journal, 30, (2024).
  15. S. T. Bromley, “Nanosilicates and molecular silicate dust species: properties and observational prospects”, Frontiers in Astronomy and Space Sciences, 11, (2024).
  16. R. Cabello, J. Han, A. E. Plesu Popescu, J. Bonet-Ruiz, G. C. Batlle, C. Barreneche and S. Dosta, “Discrete Element Method Optimization Simulation of Planetary Ball Mills Operating Conditions”, Chemical Engineering Transactions, 114, 571-576, (2024).
  17. A. Calzada, F. Viñes and P. Gamallo, “Selective O2/N2 Separation Using Grazyne Membranes: A Computational Approach Combining Density Functional Theory and Molecular Dynamics”, Nanomaterials, 14, (2024).
  18. A. Calzada, F. Viñes and P. Gamallo, “On the CO2 Harvesting from N2 Using Grazyne Membranes”, ChemSusChem, 17, (2024).
  19. M. A. Cánovas, A. Gracia, R. Sayós and P. Gamallo, “CO2 Hydrogenation on Ru Single-Atom Catalyst Encapsulated in Silicalite: a DFT and Microkinetic Modeling Study”, Journal of Physical Chemistry C, 128, 16551-16562, (2024).
  20. T. Cardona-Lamarca, T. Y. Baum, R. Zaffino, D. Herrera, R. Pfattner, S. Gómez-Coca, E. Ruiz, A. González-Campo, H. S. J. van der Zant and N. Aliaga-Alcalde, “Experimental and theoretical studies of the electronic transport of an extended curcuminoid in graphene nano-junctions”, Chemical Science, 15, 16347-16354, (2024).
  21. C. Chantarangkul, A. Patigo, J. C. McMurtrie, R. Clérac, M. Rouzières, S. Gómez-Coca, E. Ruiz, P. Harding and D. J. Harding, “Thermal Jahn-Teller Distortion Changes and Slow Relaxation of Magnetization in Mn(III) Schiff Base Complexes”, Inorganic Chemistry, 63, 12858-12869, (2024).
  22. D. Conde-Torres, M. Calvelo, C. Rovira, Á. Piñeiro and R. Garcia-Fandino, “Unlocking the specificity of antimicrobial peptide interactions for membrane-targeted therapies”, Computational and Structural Biotechnology Journal, 25, 61-74, (2024).
  23. M. Corbella, J. Bravo, A. O. Demkiv, A. R. Calixto, K. Sompiyachoke, C. Bergonzi, A. R. Brownless, M. H. Elias and S. C. L. Kamerlin, “Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases”, JACS Au, 4, 3519-3536, (2024).
  24. R. M. Crean, M. Corbella, A. R. Calixto, A. C. Hengge and S. C. L. Kamerlin, “Sequence – Dynamics – function relationships in protein tyrosine phosphatases”, QRB Discovery, 5, (2024).
  25. N. E. Dardouri, S. Hrichi, P. Torres, R. Chaâbane-Banaoues, A. Sorrenti, T. Roisnel, I. Turowska-Tyrk, H. Babba, J. Crusats, A. Moyano and H. Nasri, “Synthesis, Characterization, X-ray Molecular Structure, Antioxidant, Antifungal, and Allelopathic Activity of a New Isonicotinate-Derived meso-Tetraarylporphyrin”, Molecules, 29, (2024).
  26. A. A. de Donato, B. A. Ghejan, J. M. Bakker, T. M. Bernhardt, S. T. Bromley and S. M. Lang, “Gas-Phase Production of Hydroxylated Silicon Oxide Cluster Cations: Structure, Infrared Spectroscopy, and Astronomical Relevance”, ACS Earth and Space Chemistry, 8, 1154-1164, (2024).
  27. M. Deumal, J. Ribas-Ariño and M. A. Robb, “Using ‘designer’ coherences to control electron transfer in a model bis(hydrazine) radical cation”, Journal of Physics B, 57, (2024).
  28. M. Deumal, J. Ribas-Ariño, C. Roncero and M. A. Robb, “Real-Time CASSCF (Ehrenfest) Modeling of Electron Dynamics in Organic Semiconductors”, Journal of Physical Chemistry A, 128, 10555-10567, (2024).
  29. I. F. Diaz-Ortega, Y. Ye, J. Jover, E. Ruiz, E. Colacio and J. M. Herrera, “Engineering Mononuclear Ln(III) Complexes Exhibiting Slow Magnetic Relaxation”, Magnetochemistry, 10, (2024).
  30. D. Dolz, R. De Armas, P. Lozano-Reis, Á. Morales-García, F. Viñes, R. Sayós and F. Illas, “Understanding the Reverse Water Gas Shift Reaction over Mo2C MXene Catalyst”, ChemCatChem, 16, (2024).
  31. Y. Dong, W. Jiang, X. D. Gao et al., “Time-optimal control of a solid-state spin amidst dynamical quantum wind”, npj Quantum Information, 10, (2024).
  32. R. Farris, B. V. Merinov, A. Bruix and K. M. Neyman, “Effects of Zr dopants on properties of PtNi nanoparticles for ORR catalysis”, Journal of Chemical Physics, 160, (2024).
  33. R. Farris, K. M. Neyman and A. Bruix, “Determining the chemical ordering in nanoalloys by considering atomic coordination types”, Journal of Chemical Physics, 161, (2024).
  34. C. T. Ferré, R. Cabello, L. M. Marin, A. Plesu, J. Bonet and J. Llorens, “LNG Cold Energy Recovery for Hydrogen Production”, Chemical Engineering Transactions, 114, 607-612, (2024).
  35. C. T. Ferré, R. Cabello, A. E. Plesu Popescu, J. Bonet-Ruiz, P. G. Belmonte and J. Camps, “Carbon Dioxide to Methanol Valorisation by Process Intensification”, Chemical Engineering Transactions, 114, 523-528, (2024).
  36. J. Franceus, J. P. Rivas-Fernández, J. Lormans, C. Rovira and T. Desmet, “Evolution of Phosphorylase Activity in an Ancestral Glycosyltransferase”, ACS Catalysis, 14, 3103-3114, (2024).
  37. P. Franquesa-Viñas, J. Ribas-Ariño, R. Santiago and M. Deumal, “Enhancing Intramolecular Ferromagnetic Coupling in TTF–Nitronyl Nitroxide-Based Compounds”, Chemistry – A European Journal, 30, (2024).
  38. O. Galeote, S. C. D. Kennington, G. Benedito et al., “Direct, Stereodivergent, and Catalytic Michael Additions of Thioimides to α,β-Unsaturated Aldehydes”, Angewandte Chemie, 63, (2024).
  39. N. García-Romeral, M. Keyhanian, Á. Morales-García, F. Viñes and F. Illas, “Understanding the Chemical Bond in Semiconductor/MXene Composites”, Chemistry – A European Journal, 30, (2024).
  40. K. Garg, Z. Futera, X. Wu et al., “Shallow conductance decay along the heme array of a single tetraheme protein wire”, Chemical Science, 15, 12326-12335, (2024).
  41. S. Gervasoni, N. Pedrini, T. Rifai et al., “A Human-Scale Clinically Ready Electromagnetic Navigation System”, Advanced Materials, 36, (2024).
  42. T. Ginex, J. Vázquez, C. Estarellas and F. J. Luque, “Quantum mechanical-based strategies in drug discovery”, Current Opinion in Structural Biology, 87, (2024).
  43. E. Gómez, C. Sousa and A. Serrà, “Colloidal Cards: Effects of Game-Based Learning on Student’s Achievements in Colloidal Science”, Journal of Chemical Education, 101, 5313-5323, (2024).
  44. S. Gómez-Coca and E. Ruiz, “Accurate state energetics in spin-crossover systems using pure density functional theory”, Dalton Transactions, 53, 11895-11902, (2024).
  45. S. Gómez-Coca and E. Ruiz, “Benchmarking Periodic Density Functional Theory Calculations for Spin-State Energies”, Inorganic Chemistry, 63, 13338-13345, (2024).
  46. F. A. Gómez-Mudarra, G. Aullón and J. Jover, “Exploring nickel-catalyzed organochalcogen synthesis via cross-coupling”, Organic and Biomolecular Chemistry, 23, 1673-1682, (2024).
  47. F. A. Gómez-Mudarra, G. Aullón and J. Jover, “Comparative analysis of palladium, nickel and copper catalysts in Suzuki–Miyaura couplings”, Advances in Inorganic Chemistry, 84, 219-258, (2024).
  48. L. Hertle, S. Sevim, J. Zhu et al., “A Naturally Inspired Extrusion-Based Microfluidic Approach for Manufacturing Microrobotic Devices”, Advanced Materials, 36, (2024).
  49. H. Huang, S. Yang, Y. Ying et al., “3D Motion Manipulation for Micro- and Nanomachines: Progress and Future Directions”, Advanced Materials, 36, (2024).
  50. M. Imperato, A. Nicolini, M. Boniburini et al., “Phase-dependent polymerization isomerism in coordination complexes”, Dalton Transactions, 53, 18762-18781, (2024).
  51. M. Imperato, A. Nicolini, J. Ribas-Ariño et al., “Guest selectivity of [Ni2] supramolecular helicates”, Dalton Transactions, 53, 12301-12306, (2024).
  52. I. Ivković, J. Jover and J. Harvey, “Transfer learning based on atomic feature extraction for the prediction of experimental 13C chemical shifts”, Digital Discovery, 3, 2242-2251, (2024).
  53. S. Kapse, M. Voccia, F. Viñes and F. Illas, “Chemical bonding and electronic properties along Group 13 metal oxides”, Journal of Molecular Modeling, 30, (2024).
  54. M. Keyhanian, N. García-Romeral, I. Morales-García, F. Viñes and F. Illas, “First principles modeling of composites involving TiO2 clusters supported on M2C MXenes”, Physical Chemistry Chemical Physics, 26, 25319-25328, (2024).
  55. H. Kharraz, P. Alemany, E. Canadell et al., “Mixed-ligand, radical, gold bis(dithiolene) complexes: from single-component conductors to controllable NIR-II absorbers”, Chemical Science, 15, 11604-11616, (2024).
  56. M. Kim, D. Kim, M. Mirjolet et al., “Shape-Morphing in Oxide Ceramic Kirigami Nanomembranes”, Advanced Materials, 36, (2024).
  57. S. Kumar, G. G. Riera, A. Arauzo et al., “On-surface magnetocaloric effect for a van der Waals Gd(iii) 2D MOF grown on Si”, Journal of Materials Chemistry A, 12, 6269-6279, (2024).
  58. S. Lai, J. Fuentes, M. Guix, G. Casula, P. Cosseddu and S. Sánchez, “Real-Time Force Monitoring of Electrically Stimulated Bioactuators”, Advanced Intelligent Systems, 202400407, (2024).
  59. F. C. Landers, V. Gantenbein, L. Hertle et al., “On-Command Disassembly of Microrobotic Superstructures for Transport and Delivery”, Advanced Materials, 36, (2024).
  60. Z. Li, C. Roscini, R. Núñez et al., “Rationalizing the carborane versus phenyl-driven luminescence in related dicarboxylic ligands”, Journal of Materials Chemistry C, 12, 2101-2109, (2024).
  61. Y. Liu, G. Bineva-Todd, R. W. Meek et al., “A Bioorthogonal Precision Tool for Human N-Acetylglucosaminyltransferase V”, Journal of the American Chemical Society, 146, 26707-26718, (2024).
  62. J. Llacer-Wintle, L. Hertle, S. Ziegler et al., “A Simple In Situ Marker Guiding Shape-Controlled Synthesis of Iron Oxide Nanoparticles”, Advanced Functional Materials, 34, (2024).
  63. G. Llauradó-Capdevila, A. Veciana, M. A. Guarducci et al., “Tailored Design of a Water-Based Nanoreactor Technology for Producing COF Nanoparticles”, Advanced Materials, 36, (2024).
  64. P. Lozano-Reis, P. Gamallo, R. Sayós and F. Illas, “CO2 Hydrogenation on a Well-Defined Ni/CeO2 Model Catalyst: Role of Eley-Rideal Reactions”, ACS Catalysis, 14, 2284-2299, (2024).
  65. S. Makurat, R. P. P. Neves, M. J. Ramos and J. Rak, “QM/MM MD Study on the Reaction Mechanism of Thymidine Phosphorylation”, ACS Catalysis, 14, 9840-9849, (2024).
  66. F. M. Malayee, R. Bagheri, F. Nazari and F. Illas, “Electrostatic Gating of Phosphorene Polymorphs”, Journal of Physical Chemistry C, 128, 2997-3010, (2024).
  67. G. Maleeva, A. Nin-Hill, U. Wirth et al., “Light-Activated Agonist-Potentiator of GABAA Receptors for Reversible Neuroinhibition”, Journal of the American Chemical Society, 146, 28822-28831, (2024).
  68. M. Mattera, A. T. Ngo, J. P. Vale et al., “Large-Scale and Rapid Processing of 3D COFs via 3D-Controlled Reaction-Diffusion Zones”, Chemistry of Materials, 36, 959-967, (2024).
  69. M. Mattera, A. Sorrenti, L. De Gregorio Perpiñá et al., ““On-The-Fly” Synthesis of LDH Hollow Structures Through Controlled Microfluidic Conditions”, Small, 20, (2024).
  70. L. Meng, E. V. Pokochueva, Z. Chen et al., “Contrasting Metallic (Rh0) and Carbidic (2D-Mo2C MXene) Surfaces in Olefin Hydrogenation”, ACS Catalysis, 14, 12500-12511, (2024).
  71. L. Meng, E. Tayyebi, K. S. Exner, F. Viñes and F. Illas, “MXenes as Electrocatalysts for the CO2 Reduction Reaction: Recent Advances”, ChemElectroChem, 11, (2024).
  72. L. Meng, F. Viñes and F. Illas, “Unveiling the Synergy between Surface Terminations and Boron Configuration in Boron-Based Ti3C2 MXenes”, ACS Catalysis, 14, 15429-15443, (2024).
  73. L. Meng, L. K. Yan, F. Viñes and F. Illas, “Surface termination dependent carbon dioxide reduction reaction on Ti3C2 MXene”, Journal of Materials Chemistry A, DOI: 10.1039/d4ta00320a, (2024).
  74. T. Miyashita, S. He, P. Jaimes et al., “Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer”, Journal of Chemical Physics, 161, (2024).
  75. Á. Morales-García, J. D. Gouveia, A. V. López et al., “MXene termination and stacking bias on the reverse water gas shift reaction catalysis”, Materials Today Catalysis, 7, (2024).
  76. R. Morales-Salvador, S. T. Bromley and F. Viñes, “The limits of ground-state water splitting on ZnO surfaces: A density functional theory study”, Catalysis Today, 441, (2024).
  77. A. P. Moyer, T. A. Ramelot, M. Curti et al., “Enumerative Discovery of Noncanonical Polypeptide Secondary Structures”, Journal of the American Chemical Society, 146, 25501-25512, (2024).
  78. D. Naranjo, P. M. Blanco, J. L. Garcés, S. Madurga and F. Mas, “Constant-pH Simulations of a Coarse-Grained Model of Polyfunctional Weak Charged Biopolymers”, Biophysica, 4, 107-127, (2024).
  79. A. Narayanan, N. S. Naik, S. Kapse et al., “In situ cascade steric stabilization of poly(ionic liquid) mediated nickel hydroxide morphogenesis”, Journal of Materials Chemistry A, 12, 24508-24518, (2024).
  80. Y. Narimatsu, C. Büll, V. Taleb et al., “A family of di-glutamate mucin-degrading enzymes that bridges glycan hydrolases and peptidases”, Nature Catalysis, 7, 386-400, (2024).
  81. L. Navarro, A. Garcia-Duran and J. Cirera, “Tuning the spin-crossover properties of [Fe2] metal-organic cages”, Dalton Transactions, 53, 14592-14601, (2024).
  82. K. M. Neyman and P. Alemany, “Chemical Orderings in CuCo Nanoparticles: Topological Modeling Using DFT Calculations”, Nanomaterials, 14, (2024).
  83. Z. Noori, I. de P. R. Moreira, J. M. Bofill and J. Poater, “Adjusting UV-Vis Spectrum of Alizarin by Insertion of Auxochromes”, ChemistryOpen, 13, (2024).
  84. Z. Noori, A. Malekzadeh and J. Poater, “Brownmillerite Calcium Ferrite in the Degradation of a Tight Dye under Ambient Conditions”, ChemistryOpen, 13, (2024).
  85. T. P. Ofman, J. J. A. Heming, A. Nin-Hill et al., “Impact of Conformational Variations in Cyclophellitols on Retaining α-Glucosidase Inhibition”, Chemistry – A European Journal, 30, (2024).
  86. D. Ontiveros, S. Vela, F. Viñes and C. Sousa, “Tuning MXenes Towards Their Use in Photocatalytic Water Splitting”, Energy and Environmental Materials, 7, (2024).
  87. D. Ontiveros, F. Viñes and C. Sousa, “Exploring the photoactive properties of promising MXenes for water splitting”, Journal of Materials Chemistry A, 13, 3302-3316, (2024).
  88. J. Orradre, P. M. Blanco, S. Madurga, F. Mas and J. L. Garcés, “When can flexible weak polyelectrolytes be treated as effective rigid objects?”, Journal of Chemical Physics, 161, (2024).
  89. M. Ould-Mohamed, T. Ouahrani, R. Boufatah et al., “Janus ScYCBr2 MXene as a Promising Thermoelectric Material”, ACS Applied Energy Materials, 7, 6598-6611, (2024).
  90. V. D. Pawlik, X. Zhao, M. Figueras-Valls et al., “Thermal Stability of Au Rhombic Dodecahedral Nanocrystals Enhanced by Pt Shell Coating”, Nano Letters, 24, 549-556, (2024).
  91. M. N. Peralta-Moreno, Y. Mena, D. Ortega-Alarcon et al., “Discovery of a SARS-CoV-2 Mpro Main Protease Inhibitor through Virtual Screening”, International Journal of Molecular Sciences, 25, (2024).
  92. L. Piliai, P. Castro-Latorre, F. Pchálek et al., “Electronic and Structural Properties of Thin Iron Oxide Films on CeO2”, ACS Applied Materials and Interfaces, 16, 46858-46871, (2024).
  93. E. Pilichos, M. Font-Bardia, G. Aullón, J. Mayans and A. Escuer, “Family of Quasi-Isotropic MnII and Mn2II Complexes Exhibiting Slow Relaxation of the Magnetization”, Inorganic Chemistry, 63, 20415-20426, (2024).
  94. B. Piniello, J. Macías-León, S. Miyazaki et al., “Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase”, Nature Communications, 15, (2024).
  95. H. Prats, A. Pajares, F. Viñes et al., “On the Capabilities of Transition Metal Carbides for Carbon Capture and Utilization Technologies”, ACS Applied Materials and Interfaces, 16, 28505-28516, (2024).
  96. V. Pustovalov, F. C. Landers, L. Hertle et al., “Single-Step Synthesis of Sub-10 nm Magnetic Nanoparticles with High Saturation Magnetization”, Advanced Engineering Materials, 26, (2024).
  97. W. Quapp and J. M. Bofill, “Theory and Examples of Catch Bonds”, Journal of Physical Chemistry B, 128, 4097-4110, (2024).
  98. E. Rahali, Z. Noori, Y. Arfaoui and J. Poater, “Chalcogen Noncovalent Interactions between Diazines and Sulfur Oxides in Supramolecular Circular Chains”, International Journal of Molecular Sciences, 25, (2024).
  99. O. Raïch Panisello, J. Jover, C. Puigjaner, M. Ferrer and M. Martínez, “No Switching Cooperativity between Coordinated Azo Ligands on {MII(phosphane-κ2P)}2+ Scaffolds”, Inorganic Chemistry, 63, 16251-16263, (2024).
  100. R. Rathod, S. Kapse, D. Pal et al., “Restricting Anion Migrations by Atomic Layer-Deposited Alumina on Perovskite Nanocrystals”, Chemistry of Materials, 36, 1719-1727, (2024).
  101. S. Razzaq, S. Faridi, S. Kenmoe et al., “MXenes Spontaneously Form Active and Selective Single-Atom Centers under Anodic Polarization”, Journal of the American Chemical Society, DOI: 10.1021/jacs.4c08518, (2024).
  102. M. Recio-Poo, A. Morales-García, F. Illas and S. T. Bromley, “Size-Dependent Ab Initio Atomistic Thermodynamics: Application to Hydration of Titania Nanoparticles”, Journal of Physical Chemistry Letters, 15, 8240-8247, (2024).
  103. M. Recio-Poo, I. Morales-García, F. Illas and S. T. Bromley, “Tuning electronic levels in photoactive hydroxylated titania nanosystems”, Nanoscale, 16, 8975-8985, (2024).
  104. A. Risa, L. A. Barrios, R. Diego et al., “Engineered π⋯π interactions favour supramolecular dimers X@[FeL3]2”, Chemical Science, 15, 9047-9053, (2024).
  105. S. Royuela, S. Sevim, G. Hernanz et al., “3D Printing of Covalent Organic Frameworks: Microfluidic-Based Binder-Free Monoliths”, Advanced Functional Materials, 34, (2024).
  106. M. Recio-Poo, A. Planas and C. Rovira, “Formation of a Covalent Adduct in Retaining β-Kdo Glycosyl-Transferase WbbB”, ChemCatChem, 16, (2024).
  107. M. Sagiroglugil, A. Nin-Hill, E. Ficko-Blean and C. Rovira, “An Unusual His/Asp Dyad Operates Catalysis in Agar-Degrading Glycosidases”, ACS Catalysis, 14, 16897-16904, (2024).
  108. R. Santiago, M. I. Carvajal, J. Poater et al., “Rational design of organic diradicals with robust high-spin ground state based on antiaromatic linkers”, Chemical Science, 16, 430-447, (2024).
  109. S. Sarkar, A. Adalder, S. Paul et al., “Iron phthalocyanine hollow architecture enabled ammonia production via nitrate reduction”, Applied Catalysis B: Environmental, 343, (2024).
  110. J. Schwarzmann, T. Eskelinen, S. Reith et al., “Bismuth as a Z-Type Ligand: an Unsupported Pt−Bi Donor-Acceptor Interaction and its Umpolung by H2”, Angewandte Chemie, 63, (2024).
  111. A. Serra-Toro, Y. B. H. Abboud, M. A. Cardete-Garcia et al., “Ammoniacal nitrogen recovery from swine slurry using a gas-permeable membrane”, Environmental Science and Pollution Research, DOI: 10.1007/s11356-024-32193-5, (2024).
  112. S. Sevim, R. Sanchis-Gual, C. Franco et al., “Electrostatic catalysis of a click reaction in a microfluidic cell”, Nature Communications, 15, (2024).
  113. S. Sevim, A. Sorrenti, O. Graniel et al., “Additive Manufacturing of Glass: from Science to Applications”, Elsevier, DOI: 10.1016/B978-0-323-85488-7.00003-9, (2024).
  114. T. J. Shaldehi, L. Meng, S. Rowshanzamir et al., “Computationally screening non-precious single atom catalysts for oxygen reduction in alkaline media”, Catalysis Today, 431, (2024).
  115. R. Shen, A. R. Brownless, N. Alansson et al., “SHP-1 Variants Broaden the Understanding of pH-Dependent Activities in Protein Tyrosine Phosphatases”, JACS Au, 4, 2874-2885, (2024).
  116. F. Solano, P. Auban-Senzier, B. Barszcz et al., “Reviving BVDT-TTF and EVT-TTF salts”, Materials Advances, 5, 2470-2481, (2024).
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