Publications 2022

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.

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(1)         Aledavood, E.; Selmi, B.; Estarellas, C.; Masetti, M.; Luque, F. J., From Acid Activation Mechanisms of Proton Conduction to Design of Inhibitors of the M2 Proton Channel of Influenza A Virus. Frontiers in Molecular Biosciences 8, (2022),  796229 10.3389/fmolb.2021.796229.

(2)         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. Advanced Theory and Simulations, (2022),   10.1002/adts.202200670.

(3)         Almeida, M. O.; Kolb, M. J.; Lanza, M. R. V.; Illas, F.; Calle-Vallejo, F., Gas-Phase Errors Affect DFT-Based Electrocatalysis Models of Oxygen Reduction to Hydrogen Peroxide. ChemElectroChem 9, (2022),  e202200210 10.1002/celc.202200210.

(4)         Álvarez-Berbel, I.; Espargaró, A.; Viayna, A.; Caballero, A. B.; Busquets, M. A.; Gámez, P.; Luque, F. J.; Sabaté, R., Three to Tango: Inhibitory Effect of Quercetin and Apigenin on Acetylcholinesterase, Amyloid-β Aggregation and Acetylcholinesterase-Amyloid Interaction. Pharmaceutics 14, (2022),  2342 10.3390/pharmaceutics14112342.

(5)         Alvarez-Garcia, D.; Schmidtke, P.; Cubero, E.; Barril, X., Extracting Atomic Contributions to Binding Free Energy Using Molecular Dynamics Simulations with Mixed Solvents (MDmix). Current Drug Discovery Technologies 19, (2022),  e231221199369 10.2174/1570163819666211223162829.

(6)         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. Journal of Chemical Theory and Computation, (2022),   10.1021/acs.jctc.2c00915.

(7)         Aragonès, A. C.; Aravena, D.; Ugalde, J. M.; Medina, E.; Gutierrez, R.; Ruiz, E.; Mujica, V.; Díez-Pérez, I., Magnetoresistive Single-Molecule Junctions: the Role of the Spinterface and the CISS Effect. Israel Journal of Chemistry 62, (2022),  e202200090 10.1002/ijch.202200090.

(8)         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. Journal of the American Chemical Society, (2022),   10.1021/jacsau.2c00648.

(9)         Avila-Barrientos, L. P.; Cofas-Vargas, L. F.; Agüero-Chapin, G.; Hernández-García, E.; Ruiz-Carmona, S.; Valdez-Cruz, N. A.; Trujillo-Roldán, M.; Weber, J.; Ruiz-Blanco, Y. B.; Barril, X.; García-Hernández, E., Computational Design of Inhibitors Targeting the Catalytic β Subunit of Escherichia coli FO F1-ATP Synthase. Antibiotics 11, (2022),  557 10.3390/antibiotics11050557.

(10)       Bagus, P. S.; Sousa, C.; Illas, F., XPS binding energy shifts as a function of bond distances: A case study of CO. Journal of Physics Condensed Matter 34, (2022),  154004 10.1088/1361-648X/ac4dc0.

(11)       Baraban, L.; Huang, T.; Chen, X.; Herrera Restrepo, R. S.; Ignés Mullol, J.; Puigmartí-Luis, J.; Pané, S., Curvilinear Magnetic Architectures for Biomedical Engineering. In Topics in Applied Physics, 2022; Vol. 146, pp 305-341.

(12)       Basagni, F.; Naldi, M.; Ginex, T.; Luque, F. J.; Fagiani, F.; Lanni, C.; Iurlo, M.; Marcaccio, M.; Minarini, A.; Bartolini, M.; Rosini, M., Inhibition of β-Amyloid Aggregation in Alzheimer’s Disease: The Key Role of (Pro)electrophilic Warheads. ACS Medicinal Chemistry Letters 13, (2022), 1812-1818  10.1021/acsmedchemlett.2c00410.

(13)       Belle, R.; Kamps, J. J. A. G.; Poater, J.; Kumar, K.; Pieters, B. J. G. E.; Salah, E.; Claridge, T. D. W.; Paton, R. S.; Bickelhaupt, F. M.; Kawamura, A.; Schofield, C. J.; Mecinović, J., Reading and erasing of the phosphonium analogue of trimethyllysine by epigenetic proteins. Communications Chemistry 5, (2022),  27 10.1038/s42004-022-00640-4.

(14)       Bezkrovnyi, O.; Bruix, A.; Blaumeiser, D.; Piliai, L.; Schötz, S.; Bauer, T.; Khalakhan, I.; Skála, T.; Matvija, P.; Kraszkiewicz, P.; Pawlyta, M.; Vorokhta, M.; Matolínová, I.; Libuda, J.; Neyman, K. M.; Kȩpiński, L., Metal-Support Interaction and Charge Distribution in Ceria-Supported Au Particles Exposed to CO. Chemistry of Materials 34, (2022), 7916-7936  10.1021/acs.chemmater.2c01659.

(15)       Blanco, P. M.; Achetoni, M. M.; Garcés, J. L.; Madurga, S.; Mas, F.; Baieli, M. F.; Narambuena, C. F., Adsorption of flexible proteins in the ‘wrong side’ of the isoelectric point: Casein macropeptide as a model system. Colloids and Surfaces B: Biointerfaces 217, (2022),  112617 10.1016/j.colsurfb.2022.112617.

(16)       Blokker, E.; van Zeist, W. J.; Sun, X.; Poater, J.; van der Schuur, J. M.; Hamlin, T. A.; Bickelhaupt, F. M., Methyl Substitution Destabilizes Alkyl Radicals. Angewandte Chemie – International Edition 61, (2022),  e202207477 10.1002/anie.202207477.

(17)       Bofill, J. M.; Quapp, W.; Albareda, G.; Moreira, I. D. P. R.; Ribas-Ariño, J., Controlling Chemical Reactivity with Optimally Oriented Electric Fields: A Generalization of the Newton Trajectory Method. Journal of Chemical Theory and Computation 18, (2022), 935-952  10.1021/acs.jctc.1c00943.

(18)       Borsatto, A.; Akkad, O.; Galdadas, I.; Ma, S.; Damfo, S.; Haider, S.; Kozielski, F.; Estarellas, C.; Gervasio, F. L., Revealing druggable cryptic pockets in the Nsp1 of SARS-CoV-2 and other β-coronaviruses by simulations and crystallography. eLife 11, (2022),  e81167 10.7554/eLife.81167.

(19)       Bruix, A., Activating catalysts by adsorbate-induced reconstructions. Nature Catalysis 5, (2022), 84-85  10.1038/s41929-022-00742-1.

(20)       Builes, S.; Calle-Vallejo, F.; Urrego-Ortiz, R., Automated versus Chemically Intuitive Deconvolution of Density Functional Theory (DFT)-Based Gas-Phase Errors in Nitrogen Compounds. Industrial and Engineering Chemistry Research 61, (2022), 13375-13382  10.1021/acs.iecr.2c02111.

(21)       Burastero, O.; Defelipe, L. A.; Gola, G.; Tateosian, N. L.; Lopez, E. D.; Martinena, C. B.; Arcon, J. P.; Traian, M. D.; Wetzler, D. E.; Bento, I.; Barril, X.; Ramirez, J.; Marti, M. A.; Garcia-Alai, M. M.; Turjanski, A. G., Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors. Journal of Medicinal Chemistry 65, (2022), 9691-9705  10.1021/acs.jmedchem.1c02012.

(22)       Cabello, R.; Plesu Popescu, A. E.; Bonet-Ruiz, J.; Curcó Cantarell, D.; Llorens, J., Heat transfer in pipes with twisted tapes: CFD simulations and validation. Computers and Chemical Engineering 166, (2022),  107971 10.1016/j.compchemeng.2022.107971.

(23)       Calvo-Molina, A.; del Horno, E.; Jover, J.; Pérez-Redondo, A.; Yélamos, C.; Zapata, R., Monocyclopentadienyltitanium(III) Complexes with Hydridoborato Ligands. Organometallics, (2022),   10.1021/acs.organomet.2c00580.

(24)       Campos-Lendinez, A.; Crivillers, N.; Bromley, S. T.; Rovira, C.; Breton, G. W.; Mas-Torrent, M., Efficient Routes for the Preparation of Urazole Radical Self-Assembled Monolayers on Gold Surfaces. Journal of Physical Chemistry C 126, (2022), 13358-13365  10.1021/acs.jpcc.2c02453.

(25)       Capó, N.; Barrios, L. A.; Cardona, J.; Ribas-Ariño, J.; Teat, S. J.; Roubeau, O.; Aromí, G., The template effect of a SiF62− guest drives the formation of a heteroleptic Fe(ii) coordination helicate. Chemical Communications 58, (2022), 10969-10972  10.1039/d2cc04559a.

(26)       Charles, P.; Gaspard, M. E.; Alvarez, S.; Ziegler, M. S.; Baldansuren, A.; Armstrong, W. H.; Lakshmi, K. V.; Bonitatibus, P. J., Synthesis, crystal structure, EPR, and DFT studies of an unusually distorted vanadium(ii) complex. Dalton Transactions 51, (2022), 12031-12036  10.1039/d2dt02392j.

(27)       Codony, S.; Pont, C.; Griñán-Ferré, C.; Di Pede-Mattatelli, A.; Calvó-Tusell, C.; Feixas, F.; Osuna, S.; Jarné-Ferrer, J.; Naldi, M.; Bartolini, M.; Loza, M. I.; Brea, J.; Pérez, B.; Bartra, C.; Sanfeliu, C.; Juárez-Jiménez, J.; Morisseau, C.; Hammock, B. D.; Pallàs, M.; Vázquez, S.; Muñoz-Torrero, D., Discovery and In Vivo Proof of Concept of a Highly Potent Dual Inhibitor of Soluble Epoxide Hydrolase and Acetylcholinesterase for the Treatment of Alzheimer’s Disease. Journal of Medicinal Chemistry 65, (2022), 4909-4925  10.1021/acs.jmedchem.1c02150.

(28)       Coines, J.; Cuxart, I.; Teze, D.; Rovira, C., Computer Simulation to Rationalize “rational” Engineering of Glycoside Hydrolases and Glycosyltransferases. Journal of Physical Chemistry B 126, (2022), 802-812  10.1021/acs.jpcb.1c09536.

(29)       Conde, D.; Garrido, P. F.; Calvelo, M.; Piñeiro, Á.; Garcia-Fandino, R., Molecular Dynamics Simulations of Transmembrane Cyclic Peptide Nanotubes Using Classical Force Fields, Hydrogen Mass Repartitioning, and Hydrogen Isotope Exchange Methods: A Critical Comparison. International Journal of Molecular Sciences 23, (2022),  3158 10.3390/ijms23063158.

(30)       Contreras-Pereda, N.; Pané, S.; Puigmartí-Luis, J.; Ruiz-Molina, D., Conductive properties of triphenylene MOFs and COFs. Coordination Chemistry Reviews 460, (2022),  214459 10.1016/j.ccr.2022.214459.

(31)       Corredoira-Vázquez, J.; González-Barreira, C.; Fondo, M.; García-Deibe, A. M.; Sanmartín-Matalobos, J.; Gómez-Coca, S.; Ruiz, E.; Colacio, E., Dinuclear Fluoride Single-Bridged Lanthanoid Complexes as Molecule Magnets: Unprecedented Coupling Constant in a Fluoride-Bridged Gadolinium Compound. Inorganic Chemistry 61, (2022), 9946-9959  10.1021/acs.inorgchem.2c00773.

(32)       Corro-Morón, M.; Granell, A.; Ivanova, V.; Domingo, E.; Beltrán-Debón, R.; Barril, X.; Sanz, M. J.; Matheu, M. I.; Castillón, S.; Díaz, Y., Revealing 2-dimethylhydrazino-2-alkyl alkynyl sphingosine derivatives as sphingosine kinase 2 inhibitors: Some hints on the structural basis for selective inhibition. Bioorganic Chemistry 121, (2022),  105668 10.1016/j.bioorg.2022.105668.

(33)       Cunha, R. D.; Ferreira, L. J.; Orestes, E.; Coutinho-Neto, M. D.; de Almeida, J. M.; Carvalho, R. M.; Maciel, C. D.; Curutchet, C.; Homem-de-Mello, P., Naphthenic Acids Aggregation: The Role of Salinity. Computation 10, (2022),  170 10.3390/computation10100170.

(34)       Cuxart, I.; Coines, J.; Esquivias, O.; Faijes, M.; Planas, A.; Biarnés, X.; Rovira, C., Enzymatic Hydrolysis of Human Milk Oligosaccharides. The Molecular Mechanism of Bifidobacterium Bifidum Lacto- N-biosidase. ACS Catalysis 12, (2022), 4737-4743  10.1021/acscatal.2c00309.

(35)       de Aquino, A.; Caparrós, F. J.; Aullón, G.; Truong, K. N.; Rissanen, K.; Lima, J. C.; Rodríguez, L., Development of gold(i) phosphorescent tweezers for sensing applications. Dalton Transactions 51, (2022), 16282-16291  10.1039/d2dt02515a.

(36)       De Aquino, A.; Ward, J. S.; Rissanen, K.; Aullón, G.; Lima, J. C.; Rodríguez, L., Intra- vs Intermolecular Aurophilic Contacts in Dinuclear Gold(I) Compounds: Impact on the Population of the Triplet Excited State. Inorganic Chemistry 61, (2022), 20931-20941  10.1021/acs.inorgchem.2c03351.

(37)       de la Asunción-Nadal, V.; Franco, C.; Veciana, A.; Ning, S.; Terzopoulou, A.; Sevim, S.; Chen, X. Z.; Gong, D.; Cai, J.; Wendel-Garcia, P. D.; Jurado-Sánchez, B.; Escarpa, A.; Puigmartí-Luis, J.; Pané, S., MoSBOTs: Magnetically Driven Biotemplated MoS2-Based Microrobots for Biomedical Applications. Small 18, (2022),  2203821 10.1002/smll.202203821.

(38)       del Horno, E.; Jover, J.; Mena, M.; Pérez-Redondo, A.; Yélamos, C., Low-Valent Titanium Species Stabilized with Aluminum/Boron Hydride Fragments. Chemistry – A European Journal 28, (2022),  e202103085 10.1002/chem.202103085.

(39)       del Horno, E.; Jover, J.; Mena, M.; Pérez-Redondo, A.; Yélamos, C., Dinitrogen Binding at a Trititanium Chloride Complex and Its Conversion to Ammonia under Ambient Conditions. Angewandte Chemie – International Edition, (2022),   10.1002/anie.202204544.

(40)       Dey, B.; Mehta, S.; Mondal, A.; Cirera, J.; Colacio, E.; Chandrasekhar, V., Push and Pull Effect of Methoxy and Nitro Groups Modifies the Spin-State Switching Temperature in Fe(III) Complexes. ACS Omega 7, (2022), 39268-39279  10.1021/acsomega.2c05380.

(41)       Di Liberto, G.; Morales-García, Á.; Bromley, S. T., An unconstrained approach to systematic structural and energetic screening of materials interfaces. Nature Communications 13, (2022),  6236 10.1038/s41467-022-33414-6.

(42)       Díaz-Torres, R.; Boonprab, T.; Gómez-Coca, S.; Ruiz, E.; Chastanet, G.; Harding, P.; Harding, D. J., Structural and theoretical insights into solvent effects in an iron(iii) SCO complex. Inorganic Chemistry Frontiers 9, (2022), 5317-5326  10.1039/d2qi01159j.

(43)       Domke, K. F.; Aragonès, A. C., Playing catch and release with single molecules: mechanistic insights into plasmon-controlled nanogaps. Nanoscale 15, (2022), 497-506  10.1039/d2nr05448e.

(44)       Domke, K. F.; Aragonès, A. C., Electric fields as actuators in unimolecular contacts. Current Opinion in Electrochemistry 35, (2022),  101032 10.1016/j.coelec.2022.101032.

(45)       Echeverría, J.; Jover, J., From Simple Alkenes and CO2 to Fluorinated Carboxylic Acids: Computational Studies and Predictions. European Journal of Organic Chemistry 2022, (2022),  e202101243 10.1002/ejoc.202101243.

(46)       Fan, Y. V.; Jiang, P.; Plesu Popescu, A. E.; You, F., Sustainable cleaner production through process integration, modelling and optimisation. Journal of Cleaner Production 380, (2022),  134849 10.1016/j.jclepro.2022.134849.

(47)       Fernández-Sainz, J.; Pacheco-Liñán, P. J.; Granadino-Roldán, J. M.; Bravo, I.; Rubio-Martínez, J.; Albaladejo, J.; Garzón-Ruiz, A., Shedding light on the binding mechanism of kinase inhibitors BI-2536, Volasetib and Ro-3280 with their pharmacological target PLK1. Journal of Photochemistry and Photobiology B: Biology 232, (2022),  112477 10.1016/j.jphotobiol.2022.112477.

(48)       Ferrari, P.; Gómez-Coca, S., The spin magnetic order of Con+ (n ≤ 5) clusters. Physical Chemistry Chemical Physics 24, (2022), 23128-23134  10.1039/d2cp03643f.

(49)       Flores-González, N.; López, M.; Minafra, N.; Bohnenberger, J.; Viñes, F.; Rudić, S.; Krossing, I.; Zeier, W. G.; Illas, F.; Gregory, D. H., Understanding the effect of lattice polarisability on the electrochemical properties of lithium tetrahaloaluminates, LiAlX4 (X = Cl, Br, I). Journal of Materials Chemistry A 10, (2022), 13467-13475  10.1039/d2ta02821b.

(50)       Fortenberry, R. C.; Bromley, S. T., Editorial: Refractory Astrochemistry. Frontiers in Astronomy and Space Sciences 9, (2022),  859101 10.3389/fspas.2022.859101.

(51)       Gabarró-Riera, G.; Jover, J.; Rubio Zuazo, J.; Bartolomé, E.; Sañudo, E. C., Towards large area surface functionalization with luminescent and magnetic lanthanoid complexes. Inorganic Chemistry Frontiers 9, (2022), 4160-4170  10.1039/d2qi00995a.

(52)       Garcia, L.; Bofill, J. M.; Moreira, I. D. P. R.; Albareda, G., Highly Adiabatic Time-Optimal Quantum Driving at Low Energy Cost. Physical Review Letters 129, (2022),  180402 10.1103/PhysRevLett.129.180402.

(53)       García-Romeral, N.; Morales-García, A.; Viñes, F.; Moreira, I. D. P. R.; Illas, F., Theoretical Analysis of Magnetic Coupling in the Ti2C Bare MXene. Journal of Physical Chemistry C, (2022),   10.1021/acs.jpcc.2c07609.

(54)       Gil, D. M.; Echeverría, J.; Alvarez, S., Tetramethylammonium Cation: Directionality and Covalency in Its Interactions with Halide Ions. Inorganic Chemistry 61, (2022), 9082-9095  10.1021/acs.inorgchem.2c00600.

(55)       Gobrecht, D.; Plane, J. M. C.; Bromley, S. T.; Decin, L.; Cristallo, S.; Sekaran, S., Bottom-up dust nucleation theory in oxygen-rich evolved stars: I. Aluminium oxide clusters. Astronomy and Astrophysics 658, (2022),  A167 10.1051/0004-6361/202141976.

(56)       Gomez-Gutierrez, P.; Rubio-Martinez, J.; Perez, J. J., Effects of solvents on the conformational profile of Balaram’s peptide: a computational study. Physical Chemistry Chemical Physics 24, (2022), 27879-27892  10.1039/d2cp02962f.

(57)       Gomila, A. M. J.; Pérez-Mejías, G.; Nin-Hill, A.; Guerra-Castellano, A.; Casas-Ferrer, L.; Ortiz-Tescari, S.; Díaz-Quintana, A.; Samitier, J.; Rovira, C.; De la Rosa, M. A.; Díaz-Moreno, I.; Gorostiza, P.; Giannotti, M. I.; Lagunas, A., Phosphorylation disrupts long-distance electron transport in cytochrome c. Nature Communications 13, (2022),  7100 10.1038/s41467-022-34809-1.

(58)       Gouveia, J. D.; Morales-García, Á.; Viñes, F.; Gomes, J. R. B.; Illas, F., MXenes à la Carte: Tailoring the Epitaxial Growth Alternating Nitrogen and Transition Metal Layers. ACS Nano 16, (2022), 12541-12552  10.1021/acsnano.2c04029.

(59)       Guiu, J. M.; Bromley, S. T., Efficiency of Interstellar Nanodust Heating: Accurate Bottom-up Calculations of Nanosilicate Specific Heat Capacities. Journal of Physical Chemistry A 126, (2022), 3854-3862  10.1021/acs.jpca.2c02199.

(60)       Guo, Z.; Wang, L.; Su, L.; Chen, S.; Xia, W.; André, I.; Rovira, C.; Wang, B.; Wu, J., A Single Hydrogen Bond Controls the Selectivity of Transglycosylation vs Hydrolysis in Family 13 Glycoside Hydrolases. Journal of Physical Chemistry Letters 13, (2022), 5626-5632  10.1021/acs.jpclett.2c01136.

(61)       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. Inorganic Chemistry, (2022),   10.1021/acs.inorgchem.2c04300.

(62)       Hansen, T.; Nin-Hill, A.; Codée, J. D. C.; Hamlin, T. A.; Rovira, C., Rational Tuning of the Reactivity of Three-Membered Heterocycle Ring Openings via SN2 Reactions. Chemistry – A European Journal 28, (2022),  e202201649 10.1002/chem.202201649.

(63)       Hansen, T.; Sun, X.; Dalla Tiezza, M.; van Zeist, W. J.; Poater, J.; Hamlin, T. A.; Bickelhaupt, F. M., C(spn)−X (n=1–3) Bond Activation by Palladium. Chemistry – A European Journal 28, (2022),  e202103953 10.1002/chem.202103953.

(64)       Hansen, T.; Sun, X.; Dalla Tiezza, M.; van Zeist, W. J.; van Stralen, J. N. P.; Geerke, D. P.; Wolters, L. P.; Poater, J.; Hamlin, T. A.; Bickelhaupt, F. M., C−X Bond Activation by Palladium: Steric Shielding versus Steric Attraction. Chemistry – A European Journal 28, (2022),  e202201093 10.1002/chem.202201093.

(65)       Jian, J.; Barkhatova, D.; Hammink, R.; Tinnemans, P.; Bickelhaupt, F. M.; Poater, J.; Mecinović, J., Through-Space Stabilization of an Imidazolium Cation by Aromatic Rings. Journal of Organic Chemistry 87, (2022), 7875-7883  10.1021/acs.joc.2c00533.

(66)       Jian, J.; Hammink, R.; McKenzie, C. J.; Bickelhaupt, F. M.; Poater, J.; Mecinović, J., Probing the Lewis Acidity of Boronic Acids through Interactions with Arene Substituents. Chemistry – A European Journal 28, (2022),  e202104044 10.1002/chem.202104044.

(67)       Jian, J.; Hammink, R.; Tinnemans, P.; Bickelhaupt, F. M.; McKenzie, C. J.; Poater, J.; Mecinović, J., Probing Noncovalent Interactions in [3,3]Metaparacyclophanes. Journal of Organic Chemistry 87, (2022), 6087-6096  10.1021/acs.joc.2c00350.

(68)       Jimenez-Orozco, C.; Figueras, M.; Flórez, E.; Viñes, F.; Rodriguez, J. A.; Illas, F., Effect of nanostructuring on the interaction of CO2 with molybdenum carbide nanoparticles. Physical Chemistry Chemical Physics 24, (2022), 16556-16565  10.1039/d2cp01143c.

(69)       Jurado, A.; Morales-García, A.; Viñes, F.; Illas, F., Molecular Mechanism and Microkinetic Analysis of the Reverse Water Gas Shift Reaction Heterogeneously Catalyzed by the Mo2C MXene. ACS Catalysis 12, (2022), 15658-15667  10.1021/acscatal.2c04489.

(70)       Kang, M. P. L.; Kolb, M. J.; Calle-Vallejo, F.; Yeo, B. S., The Role of Undercoordinated Sites on Zinc Electrodes for CO2 Reduction to CO. Advanced Functional Materials 32, (2022),  2111597 10.1002/adfm.202111597.

(71)       Karaouzène, L. I.; Ouahrani, T.; Morales-García, Á.; Errandonea, D., Theoretical calculations of the effect of nitrogen substitution on the structural, vibrational, and electronic properties of wolframite-type ScTaO4at ambient conditions. Dalton Transactions 51, (2022), 3642-3651  10.1039/d1dt04369b.

(72)       Keyhanian, M.; Farmanzadeh, D.; Morales-García, Á.; Illas, F., Effect of oxygen termination on the interaction of first row transition metals with M2C MXenes and the feasibility of single-atom catalysts. Journal of Materials Chemistry A, (2022),   10.1039/d1ta10252d.

(73)       Kim, D.; Efe, I.; Torlakcik, H.; Terzopoulou, A.; Veciana, A.; Siringil, E.; Mushtaq, F.; Franco, C.; von Arx, D.; Sevim, S.; Puigmartí-Luis, J.; Nelson, B.; Spaldin, N. A.; Gattinoni, C.; Chen, X. Z.; Pané, S., Magnetoelectric Effect in Hydrogen Harvesting: Magnetic Field as a Trigger of Catalytic Reactions. Advanced Materials 34, (2022),  2110612 10.1002/adma.202110612.

(74)       Kluge, R. M.; Haid, R. W.; Riss, A.; Bao, Y.; Seufert, K.; Schmidt, T. O.; Watzele, S. A.; Barth, J. V.; Allegretti, F.; Auwärter, W.; Calle-Vallejo, F.; Bandarenka, A. S., A trade-off between ligand and strain effects optimizes the oxygen reduction activity of Pt alloys. Energy and Environmental Science 4, (2022),   10.1039/d2ee01850k.

(75)       Kluge, R. M.; Psaltis, E.; Haid, R. W.; Hou, S.; Schmidt, T. O.; Schneider, O.; Garlyyev, B.; Calle-Vallejo, F.; Bandarenka, A. S., Revealing the Nature of Active Sites on Pt-Gd and Pt-Pr Alloys during the Oxygen Reduction Reaction. ACS Applied Materials and Interfaces 14, (2022), 19604-19613  10.1021/acsami.2c03604.

(76)       Kolb, M. J.; Calle-Vallejo, F., The bifunctional volcano plot: thermodynamic limits for single-atom catalysts for oxygen reduction and evolution. Journal of Materials Chemistry A 10, (2022), 5937-5941  10.1039/d1ta08366j.

(77)       Lleopart, G.; Lopez-Suarez, M.; De P. R. Moreira, I.; Bromley, S. T., How graphenic are graphynes? Evidence for low-lying correlated gapped states in graphynes. Journal of Chemical Physics 157, (2022),  214704 10.1063/5.0125637.

(78)       López, M.; Exner, K. S.; Viñes, F.; Illas, F., Computational Pourbaix Diagrams for MXenes: A Key Ingredient toward Proper Theoretical Electrocatalytic Studies. Advanced Theory and Simulations, (2022),   10.1002/adts.202200217.

(79)       Loveday, O.; Jover, J.; Echeverría, J., Anion Binding Based on Hg3Anticrowns as Multidentate Lewis Acidic Hosts. Inorganic Chemistry 61, (2022), 12526-12533  10.1021/acs.inorgchem.2c00921.

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