Home | Publications

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. Slavinskaya E.M., Stadnichenko A.I., Quinlivan Domínguez J.E., Stonkus O.A., Vorokhta M., Šmíd B., Castro-Latorre P., Bruix A., Neyman K.M., Boronin A.I.
    States of Pt/CeO2 catalysts for CO oxidation below room temperature
    (2023) Journal of Catalysis, 421, pp. 285 – 299
  2. Borlandelli V., Armstrong Z., Nin-Hill A., Codée J.D.C., Raich L., Artola M., Rovira C., Davies G.J., Overkleeft H.S.
    4-O-Substituted Glucuronic Cyclophellitols are Selective Mechanism-Based Heparanase Inhibitors
    (2023) ChemMedChem, 18 (4), art. no. e202200580
  3. Sagiroglugil M., Yasar F.
    Catalytic Reaction Mechanism of Bacterial GH92 α-1,2-Mannosidase: A QM/MM Metadynamics Study
    (2023) ChemPhysChem, 24 (24), art. no. e202300628
  4. Poater J., Viñas C., Escayola S., Solà M., Teixidor F.
    Pioneering the Power of Twin Bonds in a Revolutionary Double Bond Formation. Unveiling the True Identity of o-Carboryne as o-Carborene
    (2023) Chemistry – A European Journal, 29 (69), art. no. e202302448
  5. Quapp W., Bofill J.M.
    Comment on “Anisotropy of Shear-Induced Mechanochemical Reaction Rates of Surface Adsorbates; Implications for Theoretical Models”
    (2023) Journal of Physical Chemistry C, 127 (17), pp. 8418 – 8421
  6. Lozano-Reis P., Prats H., Sayós R., Illas F.
    Limitations of free energy diagrams to predict the catalytic activity: The reverse water gas shift reaction catalyzed by Ni/TiC
    (2023) Journal of Catalysis, 425, pp. 203 – 211
  7. Fumanal M.
    Molecular design of two-dimensional donor-acceptor covalent organic frameworks for intramolecular singlet fission
    (2023) Chemical Communications, 59 (44), pp. 6757 – 6760
  8. López M., Exner K.S., Viñes F., Illas F.
    Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies
    (2023) Advanced Theory and Simulations, 6 (10), art. no. 2200217
  9. Alfonso-Prieto M., Cuxart I., Potocki-Véronèse G., André I., Rovira C.
    Substrate-Assisted Mechanism for the Degradation of N-Glycans by a Gut Bacterial Mannoside Phosphorylase
    (2023) ACS Catalysis, 13 (7), pp. 4283 – 4289
  10. Martínez-Aguilar E., Hmok H.L., Betancourt I., Ribas-Ariño J., Beltrones J.M.S.
    Magnetic and electronic properties of KMn1-xMxBi (M = Cu, Mg, Zn) solid solutions
    (2023) Solid State Communications, 362, art. no. 115095
  11. Arulmozhi N., Hanselman S., Tudor V., Chen X., van Velden D., Schneider G.F., Calle-Vallejo F., Koper M.T.M.
    Energetics and Kinetics of Hydrogen Electrosorption on a Graphene-Covered Pt(111) Electrode
    (2023) JACS Au, 3 (2), pp. 526 – 535
  12. Sun X., Hansen T., Poater J., Hamlin T.A., Bickelhaupt F.M.
    Rational design of iron catalysts for C–X bond activation
    (2023) Journal of Computational Chemistry, 44 (4), pp. 495 – 505
  13. Allès M., Remesal E.R., Illas F., Morales-García Á.
    Structural and Electronic Properties of Metal/Oxide Nanostructures from First-Principles: Ru13 Supported on (TiO2)84 as a Case Study
    (2023) Advanced Theory and Simulations, 6 (10), art. no. 2200670
  14. Ouahrani T., Boufatah R.M., Bendaoudi L., Bedrane Z., Morales-García A., Errandonea D.
    Theoretical study of electrocatalytic properties of low-dimensional freestanding PbTiO3 for hydrogen evolution reactions
    (2023) Physical Chemistry Chemical Physics, 25 (40), pp. 27457 – 27467
  15. Oberdorf K., Hanft A., Xie X., Bickelhaupt F.M., Poater J., Lichtenberg C.
    Insertion of CO2 and CS2 into Bi-N bonds enables catalyzed CH-activation and light-induced bismuthinidene transfer
    (2023) Chemical Science
  16. Roncero-Barrero C., Carvajal M.A., Ribas-Ariño J., de P. R. Moreira I., Deumal M.
    Understanding trends in conductivity in four isostructural multifunctional crystals of Se substituted bis-dithiazolyl radicals
    (2023) Journal of Materials Chemistry C, 12 (2), pp. 468 – 480
  17. Gomez-Gutierrez P., Rubio-Martinez J., Perez J.J.
    Discovery of Hit Compounds Targeting the P4 Allosteric Site of K-RAS, Identified through Ensemble-Based Virtual Screening
    (2023) Journal of Chemical Information and Modeling, 63 (20), pp. 6412 – 6422
  18. Borlandelli V., Offen W., Moroz O., Nin-Hill A., McGregor N., Binkhorst L., Ishiwata A., Armstrong Z., Artola M., Rovira C., Davies G.J., Overkleeft H.S.
    β-l-Arabinofurano-cyclitol Aziridines Are Covalent Broad-Spectrum Inhibitors and Activity-Based Probes for Retaining β-l-Arabinofuranosidases
    (2023) ACS Chemical Biology, 18 (12), pp. 2564 – 2573
  19. Cho J., Lim T., Kim H., Meng L., Kim J., Lee S., Lee J.H., Jung G.Y., Lee K.-S., Viñes F., Illas F., Exner K.S., Joo S.H., Choi C.H.
    Importance of broken geometric symmetry of single-atom Pt sites for efficient electrocatalysis
    (2023) Nature Communications, 14 (1), art. no. 3233
  20. Sun F., Tan S., Cao H.-J., Lu C.-S., Tu D., Poater J., Solà M., Yan H.
    Facile Construction of New Hybrid Conjugation via Boron Cage Extension
    (2023) Journal of the American Chemical Society, 145 (6), pp. 3577 – 3587
  21. Povo-Retana A., Fariñas M., Landauro-Vera R., Mojena M., Alvarez-Lucena C., Fernández-Moreno M.A., Castrillo A., de la Rosa Medina J.V., Sánchez-García S., Foguet C., Mas F., Marin S., Cascante M., Boscá L.
    Immunometabolic actions of trabectedin and lurbinectedin on human macrophages: relevance for their anti-tumor activity
    (2023) Frontiers in Immunology, 14, art. no. 1211068
  22. Peralta-Moreno M.N., Anton-Muñoz V., Ortega-Alarcon D., Jimenez-Alesanco A., Vega S., Abian O., Velazquez-Campoy A., Thomson T.M., Granadino-Roldán J.M., Machicado C., Rubio-Martinez J.
    Autochthonous Peruvian Natural Plants as Potential SARS-CoV-2 Mpro Main Protease Inhibitors
    (2023) Pharmaceuticals, 16 (4), art. no. 585
  23. Costa A.M., Escaja N., Fité C., González M., Madurga S., Fuguet E.
    Problem-Based Learning in Graduate and Undergraduate Chemistry Courses: Face-to-Face and Online Experiences
    (2023) Journal of Chemical Education, 100 (2), pp. 597 – 606
  24. Abarca-Rivas C., Martín-Garcia A., Riu-Aumatell M., Bidon-Chanal A., López-Tamames E.
    Effect of fermentation temperature on oenological parameters and volatile compounds in wine
    (2023) BIO Web of Conferences, 56, art. no. 02034
  25. Ghashami G., Mahnama M., Moghimi Zand M., Mehdi Vaez Allaei S., López-Suárez M.
    Energy harvesting from mechanical vibrations: self-rectification effect
    (2023) Physical Chemistry Chemical Physics, 25 (20), pp. 14400 – 14405
  26. Calvelo M., Males A., Alteen M.G., Willems L.I., Vocadlo D.J., Davies G.J., Rovira C.
    Human O-GlcNAcase Uses a Preactivated Boat-skew Substrate Conformation for Catalysis. Evidence from X-ray Crystallography and QM/MM Metadynamics
    (2023) ACS Catalysis, 13 (20), pp. 13672 – 13678
  27. Hachem H., Cui H., Kato R., Alemany P., Canadell E., Jeannin O., Fourmigué M., Lorcy D.
    Mixed-Valence Conductors from Ni Bis(diselenolene) Complexes with a Thiazoline Backbone
    (2023) Inorganic Chemistry, 62 (10), pp. 4197 – 4209
  28. Cabezón A., Calvelo M., Granja J.R., Piñeiro Á., Garcia-Fandino R.
    Uncovering the mechanisms of cyclic peptide self-assembly in membranes with the chirality-aware MA(R/S)TINI forcefield
    (2023) Journal of Colloid and Interface Science, 642, pp. 84 – 99
  29. Beau M., Jeannin O., Fourmigué M., Auban-Senzier P., Pasquier C., Alemany P., Canadell E., Jeon I.-R.
    Chalcogen bonding and variable charge transfer degree in two polymorphs of 1 : 1 conducting salts with segregated stacks
    (2023) CrystEngComm, 25 (21), pp. 3189 – 3197
  30. Posada-Pérez S., Poater J., Bahri-Laleh N., Poater A.
    Metallic–Organic Cages (MOCs) with Heterometallic Character: Flexibility-Enhancing MOFs
    (2023) Catalysts, 13 (2), art. no. 317
  31. de Almeida J.M., Ferreira C.C., Bandeira L., Cunha R.D., Coutinho-Neto M.D., Homem-De-Mello P., Orestes E., Nascimento R.S.V.
    Synergistic Interaction of Hyperbranched Polyglycerols and Cetyltrimethylammonium Bromide for Oil/Water Interfacial Tension Reduction: A Molecular Dynamics Study
    (2023) Journal of Physical Chemistry B, 127 (43), pp. 9356 – 9365
  32. Romeo E., Illas F., Calle-Vallejo F.
    Evaluating Adsorbate-Solvent Interactions: Are Dispersion Corrections Necessary?
    (2023) Journal of Physical Chemistry C, 127 (21), pp. 10134 – 10139
  33. Bofill J.M., Quapp W., Albareda G., Moreira I.P.R., Ribas-Ariño J., Severi M.
    A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields.
    (2023) Theoretical Chemistry Accounts, 142 (2), art. no. 22
  34. Piniello B., Macías-León J., Miyazaki S., García-García A., Compañón I., Ghirardello M., Taleb V., Veloz B., Corzana F., Miyagawa A., Rovira C., Hurtado-Guerrero R.
    Molecular basis for bacterial N-glycosylation by a soluble HMW1C-like N-glycosyltransferase
    (2023) Nature Communications, 14 (1), art. no. 5785
  35. López M., Exner K.S., Viñes F., Illas F.
    Theoretical study of the mechanism of the hydrogen evolution reaction on the V2C MXene: Thermodynamic and kinetic aspects
    (2023) Journal of Catalysis, 421, pp. 252 – 263
  36. Morales-García A., Viñes F., Sousa C., Illas F.
    Toward a Rigorous Theoretical Description of Photocatalysis Using Realistic Models
    (2023) Journal of Physical Chemistry Letters, 14 (15), pp. 3712 – 3720
  37. Viñes F., Calzada A., Gamallo P.
    Thermodynamic, kinetic and dynamic aspects of biogas upgrading using nano-engineered grazynes
    (2023) Journal of CO2 Utilization, 71, art. no. 102459
  38. Vázquez-Parga D., Jurado A., Roldan A., Viñes F.
    A computational map of the probe CO molecule adsorption and dissociation on transition metal low Miller indices surfaces
    (2023) Applied Surface Science, 618, art. no. 156581
  39. Abraham B.M., Piqué O., Khan M.A., Viñes F., Illas F., Singh J.K.
    Machine Learning-Driven Discovery of Key Descriptors for CO2 Activation over Two-Dimensional Transition Metal Carbides and Nitrides
    (2023) ACS Applied Materials and Interfaces, 15 (25), pp. 30117 – 30126
  40. Vargas F., Nelson R., Espinoza D., Brito I., Sánchez-Muñoz L., Alemany P., Ortiz S., Ferrada P., Mestra A., Llanos J.
    Enhancing c-Si Solar Cell Efficiency in the UV Region: Photophysical Insights into the Use of Eu3+ Complexes for Down-Shifting Layer Applications
    (2023) Molecules, 28 (23), art. no. 7924
  41. Rodriguez J.A., Jimenez-Orozco C., Flórez E., Viñes F., Illas F.
    C1 Chemistry on Metal Carbide Nanoparticles: Boosting the Conversion of CO2 and CH4
    (2023) Journal of Physical Chemistry C, 127 (34), pp. 16764 – 16780
  42. Gobrecht D., Hashemi S.R., Plane J.M.C., Bromley S.T., Nyman G., Decin L.
    Bottom-up dust nucleation theory in oxygen-rich evolved stars: II. Magnesium and calcium aluminate clusters
    (2023) Astronomy and Astrophysics, 680, art. no. A18
  43. Galyamin D., Torrero J., Rodríguez I., Kolb M.J., Ferrer P., Pascual L., Salam M.A., Gianolio D., Celorrio V., Mokhtar M., Garcia Sanchez D., Gago A.S., Friedrich K.A., Peña M.A., Alonso J.A., Calle-Vallejo F., Retuerto M., Rojas S.
    Active and durable R2MnRuO7 pyrochlores with low Ru content for acidic oxygen evolution
    (2023) Nature Communications, 14 (1), art. no. 2010
  44. Bhatta R.P., Kachwal V., Climent C., Joshi M., Alemany P., Choudhury A.R., Laskar I.R.
    Tunable emission in the visible range from a single organic fluorophore through time-controlled morphological evolution
    (2023) Journal of Materials Chemistry C, 11 (33), pp. 11399 – 11408
  45. Tang Z., Bromley S.T., Hammer B.
    A machine learning potential for simulating infrared spectra of nanosilicate clusters
    (2023) Journal of Chemical Physics, 158 (22), art. no. 224108
  46. Chrysochos N., Constantinides C.P., Leitus G.M., Kourtellaris A., Lawson D.B., Deumal M., Ribas-Ariño J., Carvajal M.A., Zissimou G.A., Nicolaides C., Trypiniotis T., Koutentis P.A.
    Temperature-Dependent Antiferromagnetic Exchange along 1D Linear Regular Chains of the Phthalonitrile Blatter Radical
    (2023) Crystal Growth and Design, 23 (12), pp. 8939 – 8952
  47. Svobodova-Sedlackova A., Calderón A., Sanuy-Morell X., Neira-Viñas M., Majó M., Barreneche C., Gamallo P., Inés Fernandez A.
    Using statistical analysis to create a new database of Nanofluids’ specific heat capacity
    (2023) Journal of Molecular Liquids, 369, art. no. 120847
  48. Jiang X., Li J., Viayna A., Luque F.J., Woodson M., Jing L., Gao S., Zhao F., Xie M., Toth K., Tavis J., Tollefson A.E., Liu X., Zhan P.
    Identification of novel 1,2,3-triazole isatin derivatives as potent SARS-CoV-2 3CLpro inhibitors via click-chemistry-based rapid screening
    (2023) RSC Medicinal Chemistry, 14 (10), pp. 2068 – 2078
  49. Roncaglia C., Swaminathan S., Farris R., El koraychy E.Y.
    Highlights from Faraday Discussion on Nanoalloys: recent developments and future perspectives, London, UK
    (2023) Chemical Communications, 59 (23), pp. 3331 – 3338
  50. Pineda S.P., Staňo R., Murmiliuk A., Blanco P.M., Montes P., Tošner Z., Groborz O., Pánek J., Hrubý M., Štěpánek M., Košovan P.
    Charge Regulation Triggers Condensation of Short Oligopeptides to Polyelectrolytes
    (2023) JACS Au
  51. Abuasaker B., Garrido E., Vilaplana M., Gómez-Zepeda J.D., Brun S., Garcia-Cajide M., Mauvezin C., Jaumot M., Pujol M.D., Rubio-Martínez J., Agell N.
    α4-α5 Helices on Surface of KRAS Can Accommodate Small Compounds That Increase KRAS Signaling While Inducing CRC Cell Death
    (2023) International Journal of Molecular Sciences, 24 (1), art. no. 748
  52. Anglada J.M., Poater J., Moreira I.D.P.R., Bofill J.M.
    Controlling the Diradical Character of Thiele Like Compounds
    (2023) Journal of Organic Chemistry, 88 (13), pp. 8553 – 8562
  53. Almacellas D., Fonseca Guerra C., Poater J.
    Strengthened cooperativity of DNA-based cyclic hydrogen-bonded rosettes by subtle functionalization
    (2023) Organic and Biomolecular Chemistry, 21 (41), pp. 8403 – 8412
  54. Nin-Hill A., Ardevol A., Biarnés X., Planas A., Rovira C.
    Control of Substrate Conformation by Hydrogen Bonding in a Retaining β-Endoglycosidase
    (2023) Chemistry – A European Journal, 29 (70), art. no. e202302555
  55. Vázquez J., Ginex T., Herrero A., Morisseau C., Hammock B.D., Luque F.J.
    Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits
    (2023) Journal of Chemical Information and Modeling, 63 (10), pp. 3209 – 3225
  56. Borg A.J.E., Esquivias O., Coines J., Rovira C., Nidetzky B.
    Enzymatic C4-Epimerization of UDP-Glucuronic Acid: Precisely Steered Rotation of a Transient 4-Keto Intermediate for an Inverted Reaction without Decarboxylation
    (2023) Angewandte Chemie – International Edition, 62 (4), art. no. e202211937
  57. R Remesal E., Morales-García A., Illas F.
    Role of N Doping in the Reduction of Titania Nanostructures
    (2023) Journal of Physical Chemistry C, 127 (40), pp. 20128 – 20136
  58. Teh W.J., Kolb M.J., Calle-Vallejo F., Yeo B.S.
    Enhanced Charge Transfer Kinetics for the Electroreduction of Carbon Dioxide on Silver Electrodes Functionalized with Cationic Surfactants
    (2023) Advanced Functional Materials, 33 (7), art. no. 2210617
  59. Meng L., Viñes F., Illas F.
    Theoretical modelling of the Hydrogen evolution reaction on MXenes: A critical review
    (2023) Current Opinion in Electrochemistry, 40, art. no. 101332
  60. Romeo E., Lezana-Muralles M.F., Illas F., Calle-Vallejo F.
    Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices
    (2023) ACS Applied Materials and Interfaces, 15 (18), pp. 22176 – 22183
  61. Nin-Hill A., Piniello B., Rovira C.
    In silico modelling of the function of disease-related CAZymes
    (2023) Essays in Biochemistry, 67 (3), pp. 355 – 372
  62. Urrego-Ortiz R., Builes S., Illas F., Bromley S.T., Figueiredo M.C., Calle-Vallejo F.
    Minimum conditions for accurate modeling of urea production via co-electrolysis
    (2023) Communications Chemistry, 6 (1), art. no. 196
  63. Jian J., Hammink R., Tinnemans P., Bickelhaupt F.M., Poater J., Mecinović J.
    Probing Polar-π Interactions Between Tetrazoles and Aromatic Rings**
    (2023) Chemistry – An Asian Journal, 18 (10), art. no. e202300192
  64. Pengthaisong S., Piniello B., Davies G.J., Rovira C., Ketudat Cairns J.R.
    Reaction Mechanism of Glycoside Hydrolase Family 116 Utilizes Perpendicular Protonation
    (2023) ACS Catalysis, 13 (9), pp. 5850 – 5863
  65. Meng L., Yan L.-K., Viñes F., Illas F.
    Effect of terminations on the hydrogen evolution reaction mechanism on Ti3C2 MXene
    (2023) Journal of Materials Chemistry A, 11 (13), pp. 6886 – 6900
  66. Romeo E., Illas F., Calle-Vallejo F.
    A general but still unknown characteristic of active oxygen evolution electrocatalysts
    (2023) Chemical Science, 14 (13), pp. 3622 – 3629
  67. Poater J., Escayola S., Poater A., Teixidor F., Ottosson H., Viñas C., Solà M.
    Single─Not Double─3D-Aromaticity in an Oxidized Closo Icosahedral Dodecaiodo-Dodecaborate Cluster
    (2023) Journal of the American Chemical Society, 145 (41), pp. 22527 – 22538
  68. Arab F., Nazari F., Illas F.
    Artificial Neural Network-Derived Unified Six-Dimensional Potential Energy Surface for Tetra Atomic Isomers of the Biogenic [H, C, N, O] System
    (2023) Journal of Chemical Theory and Computation, 19 (4), pp. 1186 – 1196
  69. Miyashita T., Jaimes P., Mardini A., Fumanal M., Tang M.L.
    High-Level Reverse Intersystem Crossing and Molecular Rigidity Improve Spin Statistics for Triplet-Triplet Annihilation Upconversion
    (2023) Journal of Physical Chemistry Letters, 14 (26), pp. 6119 – 6126
  70. Ontiveros D., Viñes F., Sousa C.
    Bandgap engineering of MXene compounds for water splitting
    (2023) Journal of Materials Chemistry A, 11 (25), pp. 13754 – 13764
  71. Bofill J.M., Severi M., Quapp W., Ribas-Ariño J., Moreira I.D.P.R., Albareda G.
    An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system
    (2023) Journal of Chemical Physics, 159 (11), art. no. 114112
  72. Vázquez-Parga D., Fernández-Martínez A., Viñes F.
    Quantifying the Accuracy of Density Functionals on Transition Metal Bulk and Surface Properties
    (2023) Journal of Chemical Theory and Computation, 19 (22), pp. 8285 – 8292
  73. Gobrecht D., Plane J.M.C., Bromley S.T., Decin L., Cristallo S., Sekeran S.
    The Corundum Conundrum
    (2023) Astrophysics and Space Science Proceedings, 59, pp. 89 – 93
  74. Bumbak F., Bower J.B., Zemmer S.C., Inoue A., Pons M., Paniagua J.C., Yan F., Ford J., Wu H., Robson S.A., Bathgate R.A.D., Scott D.J., Gooley P.R., Ziarek J.J.
    Stabilization of pre-existing neurotensin receptor conformational states by β-arrestin-1 and the biased allosteric modulator ML314
    (2023) Nature Communications, 14 (1), art. no. 3328
  75. Blanco P.M., Narambuena C.F., Madurga S., Mas F., Garcés J.L.
    Unusual Aspects of Charge Regulation in Flexible Weak Polyelectrolytes
    (2023) Polymers, 15 (12), art. no. 2680
  76. Vila-Julià G., Perez J.J., Rubio-Martinez J.
    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
    (2023) Journal of Chemical Information and Modeling, 63 (11), pp. 3544 – 3556
  77. Saranjam L., Nedyalkova M., Fuguet E., Simeonov V., Mas F., Madurga S.
    Collection of Partition Coefficients in Hexadecyltrimethylammonium Bromide, Sodium Cholate, and Lithium Perfluorooctanesulfonate Micellar Solutions: Experimental Determination and Computational Predictions
    (2023) Molecules, 28 (15), art. no. 5729
  78. Zeegers S.T., Guiu J.M., Kemper F., Marshall J.P., Bromley S.T.
    Predicting observable infrared signatures of nanosilicates in the diffuse interstellar medium
    (2023) Faraday Discussions, 245, pp. 609 – 619
  79. Coetzee S., Turnbull M.M., Landee C.P., Monroe J.C., Deumal M., Novoa J.J., Rademeyer M.
    Satellite ligand effects on magnetic exchange in dimers. A structural, magnetic and theoretical investigation of Cu2L2X4 (L = methylisothiazolinone and X = Cl−, Br−)
    (2023) Physical Chemistry Chemical Physics, 25 (13), pp. 9176 – 9187
  80. Poater J., Vermeeren P., Hamlin T.A., Bickelhaupt F.M., Solà M.
    On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds
    (2023) Nature Communications, 14 (1), art. no. 3872
  81. García-Romeral N., Morales-García I., Viñes F., de P. R. Moreira I., Illas F.
    The nature of the electronic ground state of M2C (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes
    (2023) Physical Chemistry Chemical Physics, 25 (45), pp. 31153 – 31164
  82. Curti M., Maffeis V., Teixeira Alves Duarte L.G., Shareef S., Hallado L.X., Curutchet C., Romero E.
    Engineering excitonically coupled dimers in an artificial protein for light harvesting via computational modeling
    (2023) Protein Science, 32 (3), art. no. e4579
  83. Bendaoudi L., Ouahrani T., Daouli A., Rerbal B., Boufatah R.M., Morales-García A., Franco R., Bedrane Z., Badawi M., Errandonea D.
    Electronic and electrocatalytic properties of PbTiO3: unveiling the effect of strain and oxygen vacancy
    (2023) Dalton Transactions, 52 (34), pp. 11965 – 11980
  84. Almacellas D., van der Lubbe S.C.C., Grosch A.A., Tsagri I., Vermeeren P., Fonseca Guerra C., Poater J.
    Cooperativity in Hydrogen-Bonded Macrocycles Derived from Nucleobases
    (2023) European Journal of Organic Chemistry
  85. Morais M.A.B., Nin-Hill A., Rovira C.
    Glycosidase mechanisms: Sugar conformations and reactivity in endo- and exo-acting enzymes
    (2023) Current Opinion in Chemical Biology, 74, art. no. 102282
  86. Alegre-Martí A., Jiménez-Panizo A., Martínez-Tébar A., Poulard C., Núria Peralta-Moreno M., Abella M., Antón R., Chiñas M., Eckhard U., Piulats J.M., Rojas A.M., Fernández-Recio J., Rubio-Martínez J., Le Romancer M., Aytes Á., Fuentes-Prior P., Estébanez-Perpiñá E.
    A hotspot for posttranslational modifications on the androgen receptor dimer interface drives pathology and anti-androgen resistance
    (2023) Science Advances, 9 (11), art. no. eade2175
  87. Solano F., Auban-Senzier P., Olejniczak I., Barszcz B., Runka T., Alemany P., Canadell E., Avarvari N., Zigon N.
    Bis(Vinylenedithio)-Tetrathiafulvalene-Based Coordination Networks
    (2023) Chemistry – A European Journal, 29 (8), art. no. e202203138
  88. Males A., Kok K., Nin-Hill A., de Koster N., van den Beukel S., Beenakker T.J.M., van der Marel G.A., Codée J.D.C., Aerts J.M.F.G., Overkleeft H.S., Rovira C., Davies G.J., Artola M.
    Trans-cyclosulfamidate mannose-configured cyclitol allows isoform-dependent inhibition of GH47 α-d-mannosidases through a bump-hole strategy
    (2023) Chemical Science, 14 (46), pp. 13581 – 13586
  89. Ozaydin B., Curutchet C.
    Unraveling the role of thermal fluctuations on the exciton structure of the cryptophyte PC612 and PC645 photosynthetic antenna complexes
    (2023) Frontiers in Molecular Biosciences, 10, art. no. 1268278
  90. Santiago R., Vela S., Deumal M., Ribas-Arino J.
    Unlocking the predictive power of quantum-inspired representations for intermolecular properties in machine learning
    (2023) Digital Discovery, 3 (1), pp. 99 – 112
  91. Recio-Poo M., Morales-García I., Illas F., Bromley S.T.
    Crystal properties without crystallinity? Influence of surface hydroxylation on the structure and properties of small TiO2 nanoparticles
    (2023) Nanoscale, 15 (10), pp. 4809 – 4820
  92. Castro-Latorre P., Neyman K.M., Bruix A.
    Systematic Characterization of Electronic Metal-Support Interactions in Ceria-Supported Pt Particles
    (2023) Journal of Physical Chemistry C, 127 (36), pp. 17700 – 17710
  93. García-Romeral N., Morales-García I., Viñes F., Moreira I.D.P.R., Illas F.
    How does thickness affect magnetic coupling in Ti-based MXenes
    (2023) Physical Chemistry Chemical Physics, 25 (26), pp. 17116 – 17127
  94. Jimenez-Orozco C., Flórez E., Viñes F., Rodriguez J.A., Illas F.
    Ethylene Hydrogenation Molecular Mechanism on MoCy Nanoparticles
    (2023) Journal of Physical Chemistry C, 127 (16), pp. 7666 – 7673