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Publications 2023

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. E.M. Slavinskaya, A.I. Stadnichenko, J.E. Quinlivan Domínguez, O.A. Stonkus, M. Vorokhta, B. Šmíd, P. Castro-Latorre, A. Bruix, K.M. Neyman and A.I. Boronin, “States of Pt/CeO2 catalysts for CO oxidation below room temperature”, Journal of Catalysis, 421, 285 – 299, (2023).
  2. V. Borlandelli, Z. Armstrong, A. Nin-Hill, J.D.C. Codée, L. Raich, M. Artola, C. Rovira, G.J. Davies and H.S. Overkleeft, “4-O-Substituted Glucuronic Cyclophellitols are Selective Mechanism-Based Heparanase Inhibitors”, ChemMedChem, 18 (4), e202200580, (2023).
  3. M. Sagiroglugil and F. Yasar, “Catalytic Reaction Mechanism of Bacterial GH92 α-1,2-Mannosidase: A QM/MM Metadynamics Study”, ChemPhysChem, 24 (24), e202300628, (2023).
  4. J. Poater, C. Viñas, S. Escayola, M. Solà and F. Teixidor, “Pioneering the Power of Twin Bonds in a Revolutionary Double Bond Formation. Unveiling the True Identity of o-Carboryne as o-Carborene”, Chemistry – A European Journal, 29 (69), e202302448, (2023).
  5. W. Quapp and J.M. Bofill, “Comment on “Anisotropy of Shear-Induced Mechanochemical Reaction Rates of Surface Adsorbates; Implications for Theoretical Models””, Journal of Physical Chemistry C, 127 (17), 8418 – 8421, (2023).
  6. P. Lozano-Reis, H. Prats, R. Sayós and F. Illas, “Limitations of free energy diagrams to predict the catalytic activity: The reverse water gas shift reaction catalyzed by Ni/TiC”, Journal of Catalysis, 425, 203 – 211, (2023).
  7. M. Fumanal, “Molecular design of two-dimensional donor-acceptor covalent organic frameworks for intramolecular singlet fission”, Chemical Communications, 59 (44), 6757 – 6760, (2023).
  8. M. López, K.S. Exner, F. Viñes and F. Illas, “Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies”, Advanced Theory and Simulations, 6 (10), 2200217, (2023).
  9. M. Alfonso-Prieto, I. Cuxart, G. Potocki-Véronèse, I. André and C. Rovira, “Substrate-Assisted Mechanism for the Degradation of N-Glycans by a Gut Bacterial Mannoside Phosphorylase”, ACS Catalysis, 13 (7), 4283 – 4289, (2023).
  10. E. Martínez-Aguilar, H.L. Hmok, B. Betancourt, J. Ribas-Ariño and J.M.S. Beltrones, “Magnetic and electronic properties of KMn1-xMxBi (M = Cu, Mg, Zn) solid solutions”, Solid State Communications, 362, 115095, (2023).
  11. N. Arulmozhi, S. Hanselman, V. Tudor, X. Chen, D. van Velden, G.F. Schneider, F. Calle-Vallejo and M.T.M. Koper, “Energetics and Kinetics of Hydrogen Electrosorption on a Graphene-Covered Pt(111) Electrode”, JACS Au, 3 (2), 526 – 535, (2023).
  12. X. Sun, T. Hansen, J. Poater, T.A. Hamlin and F.M. Bickelhaupt, “Rational design of iron catalysts for C–X bond activation”, Journal of Computational Chemistry, 44 (4), 495 – 505, (2023).
  13. M. Allès, E.R. Remesal, F. Illas and Á. Morales-García, “Structural and Electronic Properties of Metal/Oxide Nanostructures from First-Principles: Ru13 Supported on (TiO2)84 as a Case Study”, Advanced Theory and Simulations, 6 (10), 2200670, (2023).
  14. T. Ouahrani, R.M. Boufatah, L. Bendaoudi, Z. Bedrane, A. Morales-García and D. Errandonea, “Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions”, Physical Chemistry Chemical Physics, 25 (40), 27457 – 27467, (2023).
  15. K. Oberdorf, A. Hanft, X. Xie, F.M. Bickelhaupt, J. Poater and C. Lichtenberg, “Insertion of CO2 and CS2 into Bi-N bonds enables catalyzed CH-activation and light-induced bismuthinidene transfer”, Chemical Science, (2023).
  16. C. Roncero-Barrero, M.A. Carvajal, J. Ribas-Ariño, I. de P. R. Moreira and M. Deumal, “Understanding trends in conductivity in four isostructural multifunctional crystals of Se substituted bisdithiazolyl radicals”, Journal of Materials Chemistry C, 12 (2), 468 – 480, (2023).
  17. P. Gomez-Gutierrez, J. Rubio-Martinez and J.P. Perez, “Discovery of Hit Compounds Targeting the P4 Allosteric Site of K-RAS, Identified through Ensemble-Based Virtual Screening”, Journal of Chemical Information and Modeling, 63 (20), 6412 – 6422, (2023).
  18. V. Borlandelli, W. Offen, O. Moroz, A. Nin-Hill, N. McGregor, L. Binkhorst, I. Ishiwata, Z. Armstrong, M. Artola, C. Rovira, G.J. Davies and H.S. Overkleeft, “β-l-Arabinofurano-cyclitol Aziridines Are Covalent Broad-Spectrum Inhibitors and Activity-Based Probes for Retaining β-l-Arabinofuranosidases”, ACS Chemical Biology, 18 (12), 2564 – 2573, (2023).
  19. J. Cho, T. Lim, H. Kim, L. Meng, J. Kim, S. Lee, J.H. Lee, G.Y. Jung, K.-S. Lee, F. Viñes, F. Illas, K.S. Exner, S.H. Joo and C.H. Choi, “Importance of broken geometric symmetry of single-atom Pt sites for efficient electrocatalysis”, Nature Communications, 14 (1), 3233, (2023).
  20. F. Sun, S. Tan, H.-J. Cao, C.-S. Lu, D. Tu, J. Poater, M. Solà and H. Yan, “Facile Construction of New Hybrid Conjugation via Boron Cage Extension”, Journal of the American Chemical Society, 145 (6), 3577 – 3587, (2023).
  21. A. Povo-Retana, M. Fariñas, R. Landauro-Vera, M. Mojena, C. Alvarez-Lucena, M.A. Fernández-Moreno, A. Castrillo, J.V. de la Rosa Medina, S. Sánchez-García, C. Foguet, F. Mas, S. Marin, M. Cascante and L. Boscá, “Immunometabolic actions of trabectedin and lurbinectedin on human macrophages: relevance for their anti-tumor activity”, Frontiers in Immunology, 14, 1211068, (2023).
  22. M.N. Peralta-Moreno, V. Anton-Muñoz, D. Ortega-Alarcon, A. Jimenez-Alesanco, S. Vega, O. Abian, A. Velazquez-Campoy, T.M. Thomson, J.M. Granadino-Roldán, C. Machicado and J. Rubio-Martinez, “Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 Mpro Main Protease Inhibitors”, Pharmaceuticals, 16 (4), 585, (2023).
  23. A.M. Costa, N. Escaja, C. Fité, M. González, S. Madurga and E. Fuguet, “Problem-Based Learning in Graduate and Undergraduate Chemistry Courses: Face-to-Face and Online Experiences”, Journal of Chemical Education, 100 (2), 597 – 606, (2023).
  24. C. Abarca-Rivas, A. Martín-Garcia, M. Riu-Aumatell, A. Bidon-Chanal and E. López-Tamames, “Effect of fermentation temperature on oenological parameters and volatile compounds in wine”, BIO Web of Conferences, 56, 02034, (2023).
  25. G. Ghashami, M. Mahnama, M. Moghimi Zand, S. Mehdi Vaez Allaei and M. López-Suárez, “Energy harvesting from mechanical vibrations: self-rectification effect”, Physical Chemistry Chemical Physics, 25 (20), 14400 – 14405, (2023).
  26. M. Calvelo, A. Males, M.G. Alteen, L.I. Willems, D.J. Vocadlo, G.J. Davies and C. Rovira, “Human O-GlcNAcase Uses a Preactivated Boat-skew Substrate Conformation for Catalysis. Evidence from X-ray Crystallography and QM/MM Metadynamics”, ACS Catalysis, 13 (20), 13672 – 13678, (2023).
  27. H. Hachem, C. Cui, R. Kato, P. Alemany, E. Canadell, O. Jeannin, M. Fourmigué and D. Lorcy, “Mixed-Valence Conductors from Ni Bis(diselenolene) Complexes with a Thiazoline Backbone”, Inorganic Chemistry, 62 (10), 4197 – 4209, (2023).
  28. A. Cabezón, M. Calvelo, J.R. Granja, Á. Piñeiro and R. Garcia-Fandino, “Uncovering the mechanisms of cyclic peptide self-assembly in membranes with the chirality-aware MA(R/S)TINI forcefield”, Journal of Colloid and Interface Science, 642, 84 – 99, (2023).
  29. M. Beau, O. Jeannin, M. Fourmigué, P. Auban-Senzier, C. Pasquier, P. Alemany, E. Canadell and I.-R. Jeon, “Chalcogen bonding and variable charge transfer degree in two polymorphs of 1 : 1 conducting salts with segregated stacks”, CrystEngComm, 25 (21), 3189 – 3197, (2023).
  30. S. Posada-Pérez, J. Poater, N. Bahri-Laleh and A. Poater, “Metallic–Organic Cages (MOCs) with Heterometallic Character: Flexibility-Enhancing MOFs”, Catalysts, 13 (2), 317, (2023).
  31. J.M. de Almeida, C.C. Ferreira, L. Bandeira, R.D. Cunha, M.D. Coutinho-Neto, P. Homem-De-Mello, E. Orestes and R.S.V. Nascimento, “Synergistic Interaction of Hyperbranched Polyglycerols and Cetyltrimethylammonium Bromide for Oil/Water Interfacial Tension Reduction: A Molecular Dynamics Study”, Journal of Physical Chemistry B, 127 (43), 9356 – 9365, (2023).
  32. E. Romeo, F. Illas and F. Calle-Vallejo, “Evaluating Adsorbate-Solvent Interactions: Are Dispersion Corrections Necessary?”, Journal of Physical Chemistry C, 127 (21), 10134 – 10139, (2023).
  33. J.M. Bofill, W. Quapp, G. Albareda, I.P.R. Moreira, J. Ribas-Ariño and M. Severi, “A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields”, Theoretical Chemistry Accounts, 142 (2), 22, (2023).
  34. B. Piniello, J. Macías-León, S. Miyazaki, A. García-García, I. Compañón, M. Ghirardello, V. Taleb, B. Veloz, F. Corzana, A. Miyagawa, C. Rovira and R. Hurtado-Guerrero, “Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase”, Nature Communications, 14 (1), 5785, (2023).
  35. M. López, K.S. Exner, F. Viñes and F. Illas, “Theoretical study of the mechanism of the hydrogen evolution reaction on the V2C MXene: Thermodynamic and kinetic aspects”, Journal of Catalysis, 421, 252 – 263, (2023).
  36. Á. Morales-García, F. Viñes, C. Sousa and F. Illas, “Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models”, Journal of Physical Chemistry Letters, 14 (15), 3712 – 3720, (2023).
  37. F. Viñes, A. Calzada and P. Gamallo, “Thermodynamic, kinetic and dynamic aspects of biogas upgrading using nano-engineered grazynes”, Journal of CO2 Utilization, 71, 102459, (2023).
  38. D. Vázquez-Parga, A. Jurado, A. Roldan and F. Viñes, “A computational map of the probe CO molecule adsorption and dissociation on transition metal low Miller indices surfaces”, Applied Surface Science, 618, 156581, (2023).
  39. B.M. Abraham, O. Piqué, M.A. Khan, F. Viñes, F. Illas and J.K. Singh, “Machine Learning-Driven Discovery of Key Descriptors for CO2 Activation over Two-Dimensional Transition Metal Carbides and Nitrides”, ACS Applied Materials and Interfaces, 15 (25), 30117 – 30126, (2023).
  40. F. Vargas, R. Nelson, D. Espinoza, I. Brito, L. Sánchez-Muñoz, P. Alemany, S. Ortiz, P. Ferrada, A. Mestra and J. Llanos, “Enhancing c-Si Solar Cell Efficiency in the UV Region: Photophysical Insights into the Use of Eu3+ Complexes for Down-Shifting Layer Applications”, Molecules, 28 (23), 7924, (2023).
  41. J.A. Rodriguez, C. Jimenez-Orozco, E. Flórez, F. Viñes and F. Illas, “C1 Chemistry on Metal Carbide Nanoparticles: Boosting the Conversion of CO2 and CH4”, Journal of Physical Chemistry C, 127 (34), 16764 – 16780, (2023).
  42. D. Gobrecht, S.R. Hashemi, J.M.C. Plane, S.T. Bromley, G. Nyman and L. Decin, “Bottom-up dust nucleation theory in oxygen-rich evolved stars: II. Magnesium and calcium aluminate clusters”, Astronomy and Astrophysics, 680, A18, (2023).
  43. D. Galyamin, J. Torrero, I. Rodríguez, M.J. Kolb, P. Ferrer, L. Pascual, M.A. Salam, D. Gianolio, V. Celorrio, M. Mokhtar, D. Garcia Sanchez, A.S. Gago, K.A. Friedrich, M.A. Peña, J.A. Alonso, F. Calle-Vallejo, M. Retuerto and S. Rojas, “Active and durable R2MnRuO7 pyrochlores with low Ru content for acidic oxygen evolution”, Nature Communications, 14 (1), 2010, (2023).
  44. R.P. Bhatta, V. Kachwal, C. Climent, M. Joshi, P. Alemany, A.R. Choudhury and I.R. Laskar, “Tunable emission in the visible range from a single organic fluorophore through time-controlled morphological evolution”, Journal of Materials Chemistry C, 11 (33), 11399 – 11408, (2023).
  45. Z. Tang, S.T. Bromley and B. Hammer, “A machine learning potential for simulating infrared spectra of nanosilicate clusters”, Journal of Chemical Physics, 158 (22), 224108, (2023).
  46. N. Chrysochos, C.P. Constantinides, G.M. Leitus, A. Kourtellaris, D.B. Lawson, M. Deumal, J. Ribas-Ariño, M.A. Carvajal, G.A. Zissimou, C. Nicolaides, T. Trypiniotis and P.A. Koutentis, “Temperature-Dependent Antiferromagnetic Exchange along 1D Linear Regular Chains of the Phthalonitrile Blatter Radical”, Crystal Growth and Design, 23 (12), 8939 – 8952, (2023).
  47. A. Svobodova-Sedlackova, A. Calderón, X. Sanuy-Morell, M. Neira-Viñas, M. Majó, C. Barreneche, P. Gamallo and A. Inés Fernandez, “Using statistical analysis to create a new database of Nanofluids’ specific heat capacity”, Journal of Molecular Liquids, 369, 120847, (2023).
  48. X. Jiang, J. Li, A. Viayna, F.J. Luque, M. Woodson, L. Jing, S. Gao, F. Zhao, M. Xie, K. Toth, J. Tavis, A.E. Tollefson, X. Liu and P. Zhan, “Identification of novel 1,2,3-triazole isatin derivatives as potent SARS-CoV-2 3CLpro inhibitors via click-chemistry-based rapid screening”, RSC Medicinal Chemistry, 14 (10), 2068 – 2078, (2023).
  49. C. Roncaglia, S. Swaminathan, R. Farris and E.Y. El koraychy, “Highlights from Faraday Discussion on Nanoalloys: recent developments and future perspectives, London, UK”, Chemical Communications, 59 (23), 3331 – 3338, (2023).
  50. S.P. Pineda, R. Staňo, A. Murmiliuk, P.M. Blanco, P. Montes, T. Tošner, O. Groborz, J. Pánek, M. Hrubý, M. Štěpánek and P. Košovan, “Charge Regulation Triggers Condensation of Short Oligopeptides to Polyelectrolytes”, JACS Au, (2023).
  51. B. Abuasaker, E. Garrido, M. Vilaplana, J.D. Gómez-Zepeda, S. Brun, M. Garcia-Cajide, C. Mauvezin, M. Jaumot, M.D. Pujol, J. Rubio-Martínez and N. Agell, “α4-α5 Helices on Surface of KRAS Can Accommodate Small Compounds That Increase KRAS Signaling While Inducing CRC Cell Death”, International Journal of Molecular Sciences, 24 (1), 748, (2023).
  52. J.M. Anglada, J. Poater, I.D.P.R. Moreira and J.M. Bofill, “Controlling the Diradical Character of Thiele Like Compounds”, Journal of Organic Chemistry, 88 (13), 8553 – 8562, (2023).
  53. D. Almacellas, C. Fonseca Guerra and J. Poater, “Strengthened cooperativity of DNA-based cyclic hydrogen-bonded rosettes by subtle functionalization”, Organic and Biomolecular Chemistry, 21 (41), 8403 – 8412, (2023).
  54. A. Nin-Hill, A. Ardevol, X. Biarnés, A. Planas and C. Rovira, “Control of Substrate Conformation by Hydrogen Bonding in a Retaining β-Endoglycosidase”, Chemistry – A European Journal, 29 (70), e202302555, (2023).
  55. J. Vázquez, T. Ginex, A. Herrero, C. Morisseau, B.D. Hammock and F.J. Luque, “Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits”, Journal of Chemical Information and Modeling, 63 (10), 3209 – 3225, (2023).
  56. A.J.E. Borg, O. Esquivias, J. Coines, C. Rovira and B. Nidetzky, “Enzymatic C4-Epimerization of UDP-Glucuronic Acid: Precisely Steered Rotation of a Transient 4-Keto Intermediate for an Inverted Reaction without Decarboxylation”, Angewandte Chemie – International Edition, 62 (4), e202211937, (2023).
  57. E. Remesal, Á. Morales-García and F. Illas, “Role of N Doping in the Reduction of Titania Nanostructures”, Journal of Physical Chemistry C, 127 (40), 20128 – 20136, (2023).
  58. W.J. Teh, M.J. Kolb, F. Calle-Vallejo and B.S. Yeo, “Enhanced Charge Transfer Kinetics for the Electroreduction of Carbon Dioxide on Silver Electrodes Functionalized with Cationic Surfactants”, Advanced Functional Materials, 33 (7), 2210617, (2023).
  59. L. Meng, F. Viñes and F. Illas, “Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review”, Current Opinion in Electrochemistry, 40, 101332, (2023).
  60. E. Romeo, M.F. Lezana-Muralles, F. Illas and F. Calle-Vallejo, “Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices”, ACS Applied Materials and Interfaces, 15 (18), 22176 – 22183, (2023).
  61. A. Nin-Hill, B. Piniello and C. Rovira, “In silico modelling of the function of disease-related CAZymes”, Essays in Biochemistry, 67 (3), 355 – 372, (2023).
  62. R. Urrego-Ortiz, S. Builes, F. Illas, S.T. Bromley, M.C. Figueiredo and F. Calle-Vallejo, “Minimum conditions for accurate modeling of urea production via co-electrolysis”, Communications Chemistry, 6 (1), 196, (2023).
  63. J. Jian, R. Hammink, P. Tinnemans, F.M. Bickelhaupt, J. Poater and J. Mecinović, “Probing Polar-π Interactions Between Tetrazoles and Aromatic Rings”, Chemistry – An Asian Journal, 18 (10), e202300192, (2023).
  64. S. Pengthaisong, B. Piniello, G.J. Davies, C. Rovira and J.R. Ketudat Cairns, “Reaction Mechanism of Glycoside Hydrolase Family 116 Utilizes Perpendicular Protonation”, ACS Catalysis, 13 (9), 5850 – 5863, (2023).
  65. L. Meng, L.-K. Yan, F. Viñes and F. Illas, “Effect of terminations on the hydrogen evolution reaction mechanism on Ti3C2 MXene”, Journal of Materials Chemistry A, 11 (13), 6886 – 6900, (2023).
  66. E. Romeo, F. Illas and F. Calle-Vallejo, “A general but still unknown characteristic of active oxygen evolution electrocatalysts”, Chemical Science, 14 (13), 3622 – 3629, (2023).
  67. J. Poater, S. Escayola, A. Poater, F. Teixidor, H. Ottosson, C. Viñas and M. Solà, “Single─Not Double─3D-Aromaticity in an Oxidized Closo Icosahedral Dodecaiodo-Dodecaborate Cluster”, Journal of the American Chemical Society, 145 (41), 22527 – 22538, (2023).
  68. F. Arab, F. Nazari and F. Illas, “Artificial Neural Network-Derived Unified Six-Dimensional Potential Energy Surface for Tetra Atomic Isomers of the Biogenic [H, C, N, O] System”, Journal of Chemical Theory and Computation, 19 (4), 1186 – 1196, (2023).
  69. T. Miyashita, P. Jaimes, A. Mardini, M. Fumanal and M.L. Tang, “High-Level Reverse Intersystem Crossing and Molecular Rigidity Improve Spin Statistics for Triplet-Triplet Annihilation Upconversion”, Journal of Physical Chemistry Letters, 14 (26), 6119 – 6126, (2023).
  70. D. Ontiveros, F. Viñes and C. Sousa, “Bandgap engineering of MXene compounds for water splitting”, Journal of Materials Chemistry A, 11 (25), 13754 – 13764, (2023).
  71. J.M. Bofill, M. Severi, W. Quapp, J. Ribas-Ariño, I.D.P.R. Moreira and G. Albareda, “An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system”, Journal of Chemical Physics, 159 (11), 114112, (2023).
  72. D. Vázquez-Parga, A. Fernández-Martínez and F. Viñes, “Quantifying the Accuracy of Density Functionals on Transition Metal Bulk and Surface Properties”, Journal of Chemical Theory and Computation, 19 (22), 8285 – 8292, (2023).
  73. D. Gobrecht, J.M.C. Plane, S.T. Bromley, L. Decin, S. Cristallo and S. Sekeran, “The Corundum Conundrum”, Astrophysics and Space Science Proceedings, 59, 89 – 93, (2023).
  74. F. Bumbak, J.B. Bower, S.C. Zemmer, A. Inoue, M. Pons, J.C. Paniagua, F. Yan, J. Ford, H. Wu, S.A. Robson, R.A.D. Bathgate, D.J. Scott, P.R. Gooley and J.J. Ziarek, “Stabilization of pre-existing neurotensin receptor conformational states by β-arrestin-1 and the biased allosteric modulator ML314”, Nature Communications, 14 (1), 3328, (2023).
  75. P.M. Blanco, C.F. Narambuena, S. Madurga, F. Mas and J.L. Garcés, “Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes”, Polymers, 15 (12), 2680, (2023).
  76. G. Vila-Julià, J.P. Perez and J. Rubio-Martinez, “A Step Forward toward Selective Activation/Inhibition of Bak, a Pro-Apoptotic Member of the Bcl-2 Protein Family: Discovery of New Prospective Allosteric Sites Using Molecular Dynamics”, Journal of Chemical Information and Modeling, 63 (11), 3544 – 3556, (2023).
  77. L. Saranjam, M. Nedyalkova, E. Fuguet, V. Simeonov, F. Mas and S. Madurga, “Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions”, Molecules, 28 (15), 5729, (2023).
  78. S.T. Zeegers, J.M. Guiu, F. Kemper, J.P. Marshall and S.T. Bromley, “Predicting observable infrared signatures of nanosilicates in the diffuse interstellar medium”, Faraday Discussions, 245, 609 – 619, (2023).
  79. S. Coetzee, M.M. Turnbull, C.P. Landee, J.C. Monroe, M. Deumal, J.J. Novoa and M. Rademeyer, “Satellite ligand effects on magnetic exchange in dimers. A structural, magnetic and theoretical investigation of Cu2L2X4 (L = methylisothiazolinone and X = Cl−, Br−)”, Physical Chemistry Chemical Physics, 25 (13), 9176 – 9187, (2023).
  80. J. Poater, P. Vermeeren, T.A. Hamlin, F.M. Bickelhaupt and M. Solà, “On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds”, Nature Communications, 14 (1), 3872, (2023).
  81. N. García-Romeral, I. Morales-García, F. Viñes, I. de P. R. Moreira and F. Illas, “The nature of the electronic ground state of M2C (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes”, Physical Chemistry Chemical Physics, 25 (45), 31153 – 31164, (2023).
  82. M. Curti, V. Maffeis, L.G. Teixeira Alves Duarte, S. Shareef, L.X. Hallado, C. Curutchet and E. Romero, “Engineering excitonically coupled dimers in an artificial protein for light harvesting via computational modeling”, Protein Science, 32 (3), e4579, (2023).
  83. L. Bendaoudi, T. Ouahrani, A. Daouli, B. Rerbal, R.M. Boufatah, Á. Morales-García, R. Franco, Z. Bedrane, M. Badawi and D. Errandonea, “Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy”, Dalton Transactions, 52 (34), 11965 – 11980, (2023).
  84. 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, (2023).
  85. M.A.B. Morais, A. Nin-Hill and C. Rovira, “Glycosidase mechanisms: Sugar conformations and reactivity in endo- and exo-acting enzymes”, Current Opinion in Chemical Biology, 74, 102282, (2023).
  86. A. Alegre-Martí, A. Jiménez-Panizo, A. Martínez-Tébar, C. Poulard, M. Núria Peralta-Moreno, M. Abella, R. Antón, M. Chiñas, U. Eckhard, J.M. Piulats, A.M. Rojas, J. Fernández-Recio, J. Rubio-Martínez, M. Le Romancer, Á. Aytes, P. Fuentes-Prior and E. Estébanez-Perpiñá, “A hotspot for posttranslational modifications on the androgen receptor dimer interface drives pathology and anti-androgen resistance”, Science Advances, 9 (11), eade2175, (2023).
  87. F. Solano, P. Auban-Senzier, I. Olejniczak, B. Barszcz, T. Runka, P. Alemany, E. Canadell, N. Avarvari and N. Zigon, “Bis(Vinylenedithio)-Tetrathiafulvalene-Based Coordination Networks”, Chemistry – A European Journal, 29 (8), e202203138, (2023).
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