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Publications 2021

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.

Theory-guided enhancement of CO2 reduction to ethanol on Ag-Cu tandem catalysts via particle-size effects.

Iyengar P., Kolb M.J., Pankhurst J., Calle-Vallejo F., Buonsanti R. ACS Catal. 11 (2021) 13330-13336.

Thermodynamics and Kinetics of Molecular Hydrogen Adsorption and Dissociation on MXenes: Relevance to Heterogeneously Catalyzed Hydrogenation Reactions.

López M., Morales-García A., Viñes F., Illas F. ACS Catal. 11 (2021) 12850-12857.

Carbon Capture and Usage by MXenes.

Morales-Salvador R., Gouveia J.D., Morales-García A., Viñes F., Gomes J.R.B., Illas F. ACS Catal. 11 (2021) 11248-11255.

Asparagine Tautomerization in Glycosyltransferase Catalysis. The Molecular mechanism of protein O-Fucosyltransferase-1.

Piniello B., Lira-Navarrete E., Takeuchi H., Takeuchi M., Haltiwanger R.S., HurtadoGuerrero R., Rovira C. ACS Catal. 11 (2021) 9926-9932.

Supported Molybdenum Carbide Nanoparticles as an Excellent Catalyst for CO2 Hydrogenation.

Figueras M., Gutiérrez R.A., Viñes F., Ramírez P.J., Rodriguez J.A., Illas F. ACS Catal. 11 (2021) 9679-9687.

Toward efficient tandem electroreduction of CO2 to methanol using anodized titanium.

Teh W.J., Piqué O., Low Q.H., Zhu W., Calle-Vallejo F., Yeo B.S. ACS Catal. 11 (2021) 8467-8475.

Elucidating the Facet-Dependent Selectivity for CO2 Electroreduction to Ethanol of Cu-Ag Tandem Catalysts.

Iyengar P., Kolb M.J., Pankhurst J.R., Calle-Vallejo F., Buonsanti R. ACS Catal. 11 (2021) 4456-4463.

O-/ N-/ S-Specificity in Glycosyltransferase Catalysis: From Mechanistic Understanding to Engineering.

Teze D., Coines J., Fredslund F., Dubey K.D., Bidart G.N., Adams P.D., Dueber J.E., Svensson B., Rovira C., Welner D.H. ACS Catal. 11 (2021) 1810-1815.

How Does Temperature Affect the Infrared Vibrational Spectra of Nanosized Silicate Dust?

Guiu J.M., Escatllar A.M., Bromley S.T. ACS Earth Space Chem. 5 (2021) 812-823.

Amphiphilic Histidine-Based Oligopeptides Exhibit pH-Reversible Fibril Formation.

Noble Jesus C., Evans R., Forth J., Estarellas C., Gervasio F.L., Battaglia G. ACS Macro Lett. 10 (2021) 984-989.

Piezoelectric Nanomaterials Activated by Ultrasound: The Pathway from Discovery to Future Clinical Adoption.

Cafarelli A., Marino A., Vannozzi L., Puigmartí-Luis J., Pané S., Ciofani G., Ricotti L. ACS Nano 15 (2021) 11066-11086.

Pyrrole and Pyridine in the Water Environment—Effect of Discrete and Continuum Solvation Models.

Zborowski K.K., Poater J. ACS Omega 6 (2021) 24693-24699.

2D Hexagonal Covalent Organic Radical Frameworks as Tunable Correlated Electron System.

Santiago R., Alcón I., Ribas-Arino J., Deumal M., de P. R. Moreira I., Bromley S.T. Adv. Funct. Mater. 31 (2021) 2004584.

Biodegradable Small-Scale Swimmers for Biomedical Applications.

Llacer-Wintle J., Rivas-Dapena A., Chen X.-Z., Pellicer E., Nelson B.J., Puigmartí-Luis J., Pané S. Adv. Mater. 33 (2021) 2102049.

Synthesis of 2D Porous Crystalline Materials in Simulated Microgravity.

E., Fong W.-K., Del Giudice A., Galantini L., Pfattner R., Pané S., Mayor T.S., RuizMolina D., Puigmartí-Luis J. Adv. Mater. 33 (2021) 2101777.

A Submillimeter Continuous Variable Stiffness Catheter for Compliance Control.

Lussi J., Mattmann M., Sevim S., Grigis F., De Marco C., Chautems C., Pané S., Puigmartí-Luis J., Boehler Q., Nelson B.J. Adv. Sci. 8 (2021) 2101290.

Helical Klinotactic Locomotion of Two-Link Nanoswimmers with Dual-Function DrugLoaded Soft Polysaccharide Hinges.

Wu J., Jang B., Harduf Y., Chapnik Z., Avci Ö.B., Chen X., Puigmartí-Luis J., Ergeneman O., Nelson B.J., Or Y., Pané S. Adv. Sci. 8 (2021) 2004458.

Room-Temperature Spin-Dependent Transport in Metalloporphyrin-Based Supramolecular Wires.

Aragonès A.C., Martín-Rodríguez A., Aravena D., di Palma G., Qian W., Puigmartí-Luis J., Aliaga-Alcalde N., González-Campo A., Díez-Pérez I., Ruiz E. Angew. Chem. Int. Ed. 60 (2021) 25958-25965.

Exploiting Reaction-Diffusion Conditions to Trigger Pathway Complexity in the Growth of a MOF.

Calvo Galve N., Abrishamkar A., Sorrenti A., Di Rienzo L., Satta M., D’Abramo M., Coronado E., de Mello A.J., Mínguez Espallargas G., Puigmartí Luis J. Angew. Chem. Int. Ed. 60 (2021) 15920-15927.

Direct and Enantioselective Aldol Reactions Catalyzed by Chiral Nickel(II) Complexes.

Kennington S.C.D., Teloxa S.F., Mellado-Hidalgo M., Galeote O., Puddu S., Bellido M., Romea P., Urpí F., Aullón G., Font-Bardia M. Angew. Chem. Int. Ed. 60 (2021) 15307-15312.

A Multifunctional Dysprosium-Carboxylato 2D Metall–Organic Framework.

González J., Sevilla P., Gabarró-Riera G., Jover J., Echeverría J., Fuertes S., Arauzo A., Bartolomé E., Sañudo E.C. Angew. Chem. Int. Ed. 60 (2021) 12001-12006.

Selectivity Map for the Late Stages of CO and CO2 Reduction to C2 Species on Copper Electrodes.

Piqué O., Low Q.H., Handoko A.D., Yeo B.S., Calle-Vallejo F. Angew. Chem. Int. Ed. 60 (2021) 10784-10790.

Bismuth Amides Mediate Facile and Highly Selective Pn–Pn Radical-Coupling Reactions (Pn=N, P, As).

Oberdorf K., Hanft A., Ramler J., Krummenacher I., Bickelhaupt F.M., Poater J., Lichtenberg C. Angew. Chem. Int. Ed. 60 (2021) 6441-6445.

Cysteine Nucleophiles in Glycosidase Catalysis: Application of a Covalent β-L-Arabinofuranosidase Inhibitor.

McGregor N.G.S., Coines J., Borlandelli V., Amaki S., Artola M., Nin-Hill A., Linzel D., Yamada C., Arakawa T., Ishiwata A., Ito Y., van der Marel G.A., Codée J.D.C., Fushinobu S., Overkleeft H.S., Rovira C., Davies G.J. Angew. Chem. Int. Ed. 60 (2021) 5754-5758.

Spin-Crossover Properties of an Iron(II) Coordination Nanohoop.

Heras Ojea M.J., Van Raden J.M., Louie S., Collins R., Pividori D., Cirera J., Meyer K., Jasti R., Layfield R.A. Angew. Chem. Int. Ed. 60 (2021) 3515-3518.

How Oxygen Binding Enhances Long-Range Electron Transfer: Lessons From Reduction of Lytic Polysaccharide Monooxygenases by Cellobiose Dehydrogenase.

Wang Z., Feng S., Rovira C., Wang B. Angew. Chem. Int. Ed. 60 (2021) 2385-2392.

New trimethoprim-like molecules: Bacteriological evaluation and insights into their action. 

Jorba M., Pedrola M., Ghashghaei O., Herráez R., Campos-Vicens L., Luque F.J., Lavilla R., Viñas M. Antibiotics 10 (2021) 709.

CO oxidation activity of Pt/CeO2 catalysts below 0 °C: platinum loading effects. 

Boronin A.I., Slavinskaya E.M., Figueroba A., Stadnichenko A.I., Kardash T.Y., Stonkus O.A., Fedorova E.A., Muravev V.V., Svetlichnyi V.A., Bruix A., Neyman K.M. Appl. Catal. B: Environ. 286 (2021) 119931.

How symmetry factors cause potential- and facet-dependent pathway shifts during CO2 reduction to CH4 on Cu electrodes. 

Rendón-Calle A., Low Q.H., Hong S.H.L., Builes S., Yeo B.S., Calle-Vallejo F. Appl. Catal. B: Environ. 285 (2021) 119776.

Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes. 

Escayola S., Poater J., Ramos M., Luque-Urrutia J.A., Duran J., Simon S., Solà M., Cavallo L., Nolan S.P., Poater A. Appl. Organomet. Chem. 35 (2021) e6362.

Magnetoelectric coupling in micropatterned BaTiO3/CoFe2O4 epitaxial thin film structures: Augmentation and site-dependency. 

Kim D., Rossell M.D., Campanini M., Erni R., Puigmartí-Luis J., Chen X.-Z., Pané S. Appl. Phys. Lett. 119 (2021) 12901.

The Ti2CO2 MXene as a nucleobase 2D sensor: A first-principles study. 

Gouveia J.D., Novell-Leruth G., Viñes F., Illas F., Gomes J.R.B. Appl. Surf. Sci. 544 (2021) 148946.

An antibiotic-resistance conferring mutation in a neisserial porin: Structure, ion flux, and ampicillin binding. 

Bartsch A., Ives C.M., Kattner C., Pein F., Diehn M., Tanabe M., Munk A., Zachariae U., Steinem C., Llabrés S. Biochim. Biophys. Acta Biomembr. 1863 (2021) 183601.

An interdisciplinary and application-oriented approach to teach microfluidics.

Salek M.M., Fernandez V., D’Souza G., Puigmartí-Luis J., Stocker R., Secchi E. Biomicrofluidics 15 (2021) 14104.

Mo single atoms in the Cu(111) surface as improved catalytic active centers for deoxygenation reactions. 

Martínez B., Viñes F., McBreen P.H., Illas F. Catal. Sci. Technol. 11 (2021) 4969-4978.

A Methionine Chemical Shift Based Order Parameter Characterizing Global Protein Dynamics. 

Chashmniam S., Teixeira J.M.C., Paniagua J.C., Pons M. ChemBioChem 22 (2021) 1001-1004.

Fast Correction of Errors in the DFT-Calculated Energies of Gaseous NitrogenContaining Species.

Urrego-Ortiz R., Builes S., Calle-Vallejo F. ChemCatChem 13 (2021) 2508-2516.

Validation of CFD Models for Double-Pipe Heat Exchangers with Empirical Correlations.

Cabello R., Popescu, A. E. P., Bonet-Ruiz, J., Cantarell D. C., Llorens J. Chem. Eng. Trans. 88 (2021) 1243-1248.

Differentiation of Epoxide Enantiomers in the Confined Spaces of an Homochiral Cu(II) Metal-Organic Framework by Kinetic Resolution.

Cabezas-Giménez J., Lillo V., Luis Núñez-Rico J., Nieves Corella-Ochoa M., Jover J., Galán-Mascarós J.R., Vidal-Ferran A. Chem. Eur. J. 27 (2021) 16956-16965.

Spin-Phonon Coupling and Slow-Magnetic Relaxation in Pristine Ferrocenium.

Amoza M., Maxwell L., Aliaga-Alcalde N., Gómez-Coca S., Ruiz E. Chem. Eur. J. 27 (2021) 16440-16447.

The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trend in Bond Strength.

Blokker E., Sun X., Poater J., van der Schuur J.M., Hamlin T.A., Bickelhaupt F.M. Chem. Eur. J. 27 (2021) 15616-15622.

Experimental and Computational Studies on Quadruply Bonded Dimolybdenum Complexes with Terminal and Bridging Hydride Ligands.

Pérez-Jiménez M., Curado N., Maya C., Campos J., Ruiz E., Álvarez S., Carmona E. Chem. Eur. J. 27 (2021) 6569-6578.

Azobioisosteres of Curcumin with Pronounced Activity against Amyloid Aggregation, Intracellular Oxidative Stress, and Neuroinflammation.

Hofmann J., Ginex T., Espargaró A., Scheiner M., Gunesch S., Aragó M., Stigloher C., Sabaté R., Luque F.J., Decker M. Chem. Eur. J. 27 (2021) 6015-6027.

Do Sulfonamides Interact with Aromatic Rings?

Jian J., Hammink R., McKenzie C.J., Bickelhaupt F.M., Poater J., Mecinovic J. Chem. Eur. J. 27 (2021) 5721-5729.

Effect of Gold(I) on the Room-Temperature Phosphorescence of Ethynylphenanthrene.

de Aquino A., Caparrós F.J., Aullón G., Ward J.S., Rissanen K., Jung Y., Choi H., Lima J.C., Rodríguez L. Chem. Eur. J. 27 (2021) 1810-1820.

Rich Polymorphism of Layered NbS3.

Conejeros S., Guster B., Alemany P., Pouget J.-P., Canadell E. Chem. Mater. 33 (2021) 5449-5463.

HIV-1 Envelope Spike MPER: From a Vaccine Target to a New Druggable Pocket for Novel and Effective Fusion Inhibitors.

Luque F.J., Camarasa M.-J. ChemMedChem 16 (2021) 105-107.

Adsorption and Activation of CO2 on Nitride MXenes: Composition, Temperature, and Pressure effects.

Jurado A., Ibarra K., Morales-García Á., Viñes F., Illas F. ChemPhysChem 22 (2021) 2456-2463.

Room temperature conductance switching in a molecular iron(iii) spin crossover junction.

Karuppannan S.K., Martín-Rodríguez A., Ruiz E., Harding P., Harding D.J., Yu X., Tadich A., Cowie B., Qi D., Nijhuis C.A. Chem. Sci. 12 (2021) 2381-2388.

Flexibilization of Biorefineries: Tuning Lignin Hydrogenation by Hydrogen Partial Pressure.

Cao Z., Xu Y., Lyu P., Dierks M., Morales-García Á., Schrader W., Nachtigall P., Schüth F. ChemSusChem 14 (2021) 373-378.

Structural basis of the selective activation of enzyme isoforms: Allosteric response to activators of β1- and β2-containing AMPK complexes.

Aledavood E., Forte A., Estarellas C., Javier Luque F. Comput. Struct. Biotechnol. J. 19 (2021) 3394-3406.

Methyl Groups as Hydrogen Bond Acceptors via Their sp3 Carbon Atoms.

Loveday O., Echeverría J. Cryst. Growth Des. 21 (2021) 5961-5966.

Cooperative Effects between Hydrogen Bonds and C= O···S Interactions in the Crystal Structures of Sulfoxides.

Echeverría J. Cryst. Growth Des. 21 (2021) 2481-2487.

Intermolecular Interactions between Thiocyanato Ligands in Metal Complexes.

Echeverría J. Cryst. Growth Des. 21 (2021) 1636-1644.

Interplay of halogen and hydrogen bonding in a series of heteroleptic iron(iii) complexes.

Díaz-Torres R., Echeverría J., Loveday O., Harding P., Harding D.J. CrystEngComm 23 (2021) 4069-4076.

Accurate calculation of spin-state energy gaps in Fe(iii) spin-crossover systems using density functional methods.

Vidal D., Cirera J., Ribas-Arino J. Dalton Trans. 50 (2021) 17635-17642.

From polygons to polyhedra through intermediate structures. A shape measures study of six-atom inorganic rings and clusters.

Alvarez S. Dalton Trans. 50 (2021) 17101-17119.

Low temperature structures and magnetic interactions in the organic-based ferromagnetic and metamagnetic polymorphs of decamethylferrocenium 7,7,8,8-tetracyano-pquinodimethanide, [FeCp*2] + [TCNQ]-.

Lapidus S.H., Stephens P.W., Fumanal M., Ribas-Ariño J., Novoa J.J., Dasilva J.G., Rheingold A.L., Miller J.S. Dalton Trans. 50 (2021) 11228-11242.

Controlling the spin-crossover behavior of the [Cr(indenyl)2] family via ligand functionalization.

Navarro L., Rodriguez F., Cirera J. Dalton Trans. 50 (2021) 8704-8710.

Liquid atomic layer deposition as emergent technology for the fabrication of thin films.

Graniel O., Puigmartí-Luis J., Muñoz-Rojas D. Dalton Trans. 50 (2021) 6373-6381.

Disentangling the magnetic dimensionality of an alleged magnetically isolated cuprate spin-ladder CuHpCl system: a long-lasting issue.

Jornet-Somoza J., Cosi F., Fumanal M., Deumal M. Dalton Trans. 50 (2021) 1754-1765.

Prior Treatment with Statins is Associated with Improved Outcomes of Patients with COVID-19: Data from the SEMI-COVID-19 Registry.

Torres-Peña J.D., Pérez-Belmonte L.M., Fuentes-Jiménez F., López Carmona M.ªD., Pérez-Martinez P., López-Miranda J., Carrasco Sánchez F.J., Vargas Núñez J.A., del Corral Beamonte E., Magallanes Gamboa J.O., González García A., González Moraleja J., Cortés Troncoso A., Taboada Martínez M.L., del Fidalgo Montero M.P., and col. Drugs 81 (2021) 685-695.

Computational-experimental study of the onset potentials for CO2 reduction on polycrystalline and oxide-derived copper electrodes.

Piqué O., Löffler M., Katsounaros I., Calle-Vallejo F. Electrochim. Acta 380 (2021) 138247.

Greenhouse gas emissions reduction by process intensification: Reactive distillation column with side decanter.

Popescu A.E.P., Bonet J., Llorens J. Energy Environ. 32 (2021) 1457-1478.

Continuous Shape Measures Study of the Coordination Spheres of Actinide Complexes – Part 1: Low Coordination Numbers.

Alvarez S. Eur. J. Inorg. Chem. 35 (2021) 3632-3647.

From virtual screening hits targeting a cryptic pocket in BACE-1 to a nontoxic brain permeable multitarget anti-Alzheimer lead with disease-modifying and cognitionenhancing effects.

Pont C., Ginex T., Griñán-Ferré C., Scheiner M., Mattellone A., Martínez N., Arce E.M., Soriano-Fernández Y., Naldi M., De Simone A., Barenys M., Gómez-Catalán J., Pérez B., Sabate R., Andrisano V., Loza M.I., Brea J., Bartolini M., Bolognesi M.L., Decker M., Pallàs M., Luque F.J., Muñoz-Torrero D. Eur. J. Med. Chem. 225 (2021) 113779.

Zwitterionic Aromaticity on Azulene Extrapolated to carbo-Azulene.

Poater J., Heitkämper J., Poater A., Maraval V., Chauvin R. Eur. J. Org. Chem. (2021) 6450-6458.

Description of zero field steps on the potential energy surface of a Frenkel-Kontorova model for annular Josephson junction arrays.

Quapp W., Bofill J.M. Eur. Phys. J. B 94 (2021) 105.

Description of Shapiro steps on the potential energy surface of a Frenkel–Kontorova model Part I: The chain in a variable box.

Quapp W., Bofill J.M. Eur. Phys. J. B 94 (2021) 66.

Searching for effective antiviral small molecules against influenza A virus: A patent review.

Ginex T., Luque F.J. Expert Opin. Ther. Pat. 31 (2021) 53-66.

Does Processing or Formation of Water Ice Mantles Affect the Capacity of Nanosilicates to Be the Source of Anomalous Microwave Emission?

Mariñoso Guiu J., Ferrero S., Macià Escatllar A., Rimola A., Bromley S.T. Front. Astron. Space Sci. 8 (2021) 676548.

Formation of Interstellar Silicate Dust via Nanocluster Aggregation: Insights From Quantum Chemistry Simulations.

Rimola A., Bromley S.T. Front. Astron. Space Sci. 8 (2021) 659494.

Elucidating the Activation Mechanism of AMPK by Direct Pan-Activator PF-739.

Aledavood E., Gheeraert A., Forte A., Vuillon L., Rivalta I., Luque F.J., Estarellas C. Front. Mol. Biosci. 8 (2021) 760026.

Holistic approach to anti-knock agents: A high-throughput screening of aniline-like compounds.

Viayna A., Ghashghaei O., Vílchez D., Estarellas C., López M., Gómez-Catalán J., Lavilla R., Delgado J., Luque F.J. Fuel 305 (2021) 121518.

Molecular Approach to Alkali-Metal Encapsulation by a Prussian Blue Analogue FeII/CoIII Cube in Aqueous Solution: A Kineticomechanistic Exchange Study.

Gonzálvez M.A., Bernhardt P.V., Font-Bardia M., Gallen A., Jover J., Ferrer M., Martínez M. Inorg. Chem. 60 (2021) 18407-18422.

Piano-Stool Ruthenium(II) Complexes with Delayed Cytotoxic Activity: Origin of the Lag Time.

Rafols L., Josa D., Aguilà D., Barrios L.A., Roubeau O., Cirera J., Soto-Cerrato V., PérezTomás R., Martínez M., Grabulosa A., Gamez P. Inorg. Chem. 60 (2021) 7974-7990.

Pressure-Driven Metallization in Hafnium Diselenide.

Andrada-Chacón A., Morales-García Á., Salvadó M.A., Pertierra P., Franco R., Garbarino G., Taravillo M., Barreda-Argüeso J.A., González J., García Baonza V., Recio J.M., Sánchez-Benítez J. Inorg. Chem. 60 (2021) 1746-1754.

Metal-Organic Nanocapsules with Functionalized s-Heptazine Ligands.

Maxwell L., Martínez H., Martín-Rodríguez A., Gómez-Coca S., Rissanen K., Ruiz E. Inorg. Chem. 60 (2021) 570-573.

Delocalized Bonding in Li2X2 Rings: Probing the Limits of the Covalent and Ionic Bonding Models.

Velasquez J.D., Echeverría J., Alvarez S. Inorg. Chem. 60 (2021) 345-356.

Slow magnetic relaxation in dinuclear dysprosium and holmium phenoxide bridged complexes: A Dy2 single molecule magnet with a high energy barrier.

Fondo M., Corredoira-Vázquez J., García-Deibe A.M., Sanmartín-Matalobos J., GómezCoca S., Ruiz E., Colacio E. Inorg. Chem. Front. 8 (2021) 2532-2541.

Combinatorial k-means clustering as a machine learning tool applied to diabetes mellitus type 2.

Nedyalkova M., Madurga S., Simeonov V. Int. J. Environ. Res. Public Health 18 (2021) 1919/1-10.

Photopharmacology of ion channels through the light of the computational microscope.

Nin-Hill A., Mueller N.P.F., Molteni C., Rovira C., Alfonso-Prieto M. Int. J. Mol. Sci. 22 (2021) 12072.

Structural, ferroelectric, and optical properties of Bi3+ doped YFeO3: A first-principles study.

Martínez-Aguilar E., Hmok H., Ribas-Ariño J., Siqueiros Beltrones J.M., Lozada-Morales R. Int. J. Quantum Chem. 121 (2021) e26551.

Different promoting roles of ruthenium for the oxidation of primary and secondary alcohols on PtRu electrocatalysts.

Mangoufis-Giasin I., Piqué O., Khanipour P., Mayrhofer K.J.J., Calle-Vallejo F., Katsounaros I. J. Catal. 400 (2021) 166-172.

Structure-sensitive scaling relations among carbon-containing species and their possible impact on CO2 electroreduction.

Kolb M.J., Loffreda D., Sautet P., Calle-Vallejo F. J. Catal. 395 (2021) 136-142.

Insights on alkylidene formation on Mo2C: A potential overlap between direct deoxygenation and olefin metathesis.

Martínez B., Viñes F., McBreen P.H., Illas F. J. Catal. 393 (2021) 381-389.

Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations.

Bonatto V., Shamim A., Rocho F.D.R., Leitão A., Luque F.J., Lameira J., Montanari C.A. J. Chem. Inf. Model. 61 (2021) 4733-4744.

Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and GW Approaches.

Diez-Cabanes V., Morales-Garciá Á., Illas F., Pastore M. J. Chem. Theory Comput. 17 (2021) 3462-3470.

Zeolite-encapsulated single-atom catalysts for efficient CO2 conversion.

Alonso G., López E., Huarte-Larrañaga F., Sayós R., Prats H., Gamallo P. J. CO2 Util. 54 (2021) 101777.

Refined metadynamics through canonical sampling using time-invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions.

Kondo T., Sasaki T., Ruiz-Barragan S., Ribas-Ariño J., Shiga M. J. Comput. Chem. 42 (2021) 156-165.

Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model.

Viayna A., Pinheiro S., Curutchet C., Luque F.J., Zamora W.J. J. Comput.-Aided Mol. Des. 35 (2021) 803-811.

Importance of the gas-phase error correction for O2 when using DFT to model the oxygen reduction and evolution reactions.

Sargeant E., Illas F., Rodríguez P., Calle-Vallejo F. J. Electroanal. Chem. 896 (2021) 115178.

How oxidation state and lattice distortion influence the oxygen evolution activity in acid of iridium double perovskites.

Retuerto M., Pascual L., Piqué O., Kayser P., Salam M.A., Mokhtar M., Alonso J.A., Peña  M., Calle-Vallejo F., Rojas S. J. Mater. Chem. A 9 (2021) 2980-2990.

Mixed-valence gold bis(diselenolene) complex turning metallic under pressure.

Le Gal Y., Cui H., Alemany P., Canadell E., Kato R., Roisnel T., Dorcet V., Fourmigué M., Lorcy D. J. Mater. Chem. C 9 (2021) 12291-12302.

Perspectives for polychlorinated trityl radicals.

Ratera I., Vidal-Gancedo J., Maspoch D., Bromley S.T., Crivillers N., Mas-Torrent M. J. Mater. Chem. C 9 (2021) 10610-10623.

Insights into the magnetism and phase transitions of organic radical-based materials.

Deumal M., Vela S., Fumanal M., Ribas-Arino J., Novoa J.J. J. Mater. Chem. C 9 (2021) 10624-10646.

Pitfalls on evaluating pair exchange interactions for modelling molecule-based magnetism.

Fumanal M., Jornet-Somoza J., Vela S., Novoa J.J., Ribas-Arino J., Deumal M. J. Mater. Chem. C 9 (2021) 10647-10660.

Tuning the architectures and luminescence properties of Cu(i) compounds of phenyl and carboranyl pyrazoles: The impact of 2Dversus3D aromatic moieties in the ligand backbone.

Soldevila-Sanmartín J., Ruiz E., Choquesillo-Lazarte D., Light M.E., Viñas C., Teixidor F., Núñez R., Pons J., G. Planas J. J. Mater. Chem. C 9 (2021) 7643-7657.

Conducting chiral nickel(ii) bis(dithiolene) complexes: Structural and electron transport modulation with the charge and the number of stereogenic centres.

Abhervé A., Mroweh N., Cauchy T., Pop F., Cui H., Kato R., Vanthuyne N., Alemany P., Canadell E., Avarvari N. J. Mater. Chem. C 9 (2021) 4119-4140.

Structure-Based Design and Discovery of Pyridyl-Bearing Fused Bicyclic HIV-1 Inhibitors: Synthesis, Biological Characterization, and Molecular Modeling Studies.

Huang B., Ginex T., Luque F.J., Jiang X., Gao P., Zhang J., Kang D., Daelemans D., De Clercq E., Pannecouque C., Zhan P., Liu X. J. Med. Chem. 64 (2021) 13604-13621.

Interfacial behavior of binary, ternary and quaternary oil/water mixtures described from molecular dynamics simulations.

Alonso G., Gamallo P., Rincón C., Sayós R. J. Mol. Liq. 324 (2021) 114661.

An iron(II) complex of trans, trans, trans-bis(azido)bis(4-amino-3,5-bis(2-pyridyl)-1,2,4-triazole): Insight into molecular and supramolecular structures using Hirshfeld surface analysis and DFT studies.

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Quantum Dynamics of Nonadiabatic Renner-Teller Effects in Atom + Diatom Collisions.

Gamallo P., González M., Petrongolo C. J. Phys. Chem. A 125 (2021) 6637-6652.

Comprehensive Investigation of the Photophysical Properties of Alkynylcoumarin Gold(I) Complexes.

Pinto A., Cunha C., Aullón G., Lima J.C., Rodríguez L., Seixas de Melo J.S. J. Phys. Chem. B 125 (2021) 11751-11760.

The N-terminal Helix-Turn-Helix Motif of Transcription Factors MarA and Rob Drives DNA Recognition.

Corbella M., Liao Q., Moreira C., Parracino A., Kasson P.M., Kamerlin S.C.L. J. Phys. Chem. B 125 (2021) 6791-6806.

Identifying the Atomic Layer Stacking of Mo2C MXene by Probe Molecule Adsorption.

Jurado A., Morales-García A., Viñes F., Illas F. J. Phys. Chem. C 125 (2021) 26808-26813.

AgPd, AuPd, and AuPt Nanoalloys with Ag- or Au-Rich Compositions: Modeling Chemical Ordering and Optical Properties.

Danielis N., Vega L., Fronzoni G., Stener M., Bruix A., Neyman K.M. J. Phys. Chem.C 125 (2021) 17372-17384.

Assessing the Activity of Ni Clusters Supported on TiC(001) toward CO2 and H2 Dissociation.

Lozano-Reis P., Prats H., Sayós R., Rodriguez J.A., Illas F. J. Phys. Chem. C 125 (2021) 12019-12027.

Size and Stoichiometry Effects on the Reactivity of MoCyNanoparticles toward Ethylene.

Jimenez-Orozco C., Figueras M., Flórez E., Vines F., Rodriguez J.A., Illas F. J. Phys. Chem. C 125 (2021) 6287-6297.

Interaction of First Row Transition Metals with M2C (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) MXenes: A Quest for Single-Atom Catalysts.

Oschinski H., Morales-García Á., Illas F. J. Phys. Chem. C 125 (2021) 2477-2484.

Tuning the Interfacial Energetics in WO3/WO3 and WO3/TiO2 Heterojunctions by Nanostructure Morphological Engineering.

Diez-Cabanes V., Morales-García Á., Illas F., Pastore M. J. Phys. Chem. Lett. 12 (2021) 11528-11533.

Acetylene-Mediated Electron Transport in Nanostructured Graphene and Hexagonal Boron Nitride.

Alcón I., Papior N., Calogero G., Viñes F., Gamallo P., Brandbyge M. J. Phys. Chem. Lett. 12 (2021) 11220-11227.

Coordination of LiH Molecules to Mo≡Mo Bonds: Experimental and Computational Studies on Mo2LiH2, Mo2Li2H4, and Mo6Li9H18 Clusters.

Perez-Jimenez M., Curado N., Maya C., Campos J., Jover J., Alvarez S., Carmona E. J. Am. Chem. Soc. 143 (2021) 5222-5230.

Adsorption and oxidation of CO on ceria nanoparticles exposing single-atom Pd and Ag: A DFT modelling.

Nasluzov V.A., Ivanova-Shor E.A., Shor A.M., Laletina S.S., Neyman K.M. Materials 14 (2021) 6888.

Chemical ordering in Pt-Au, Pt-Ag and Pt-Cu nanoparticles from density functional calculations using a topological approach.

Vega L., Aleksandrov H.A., Farris R., Bruix A., Viñes F., Neyman K.M. Mater. Adv. 2 (2021) 6589-6602

Engineering a light-driven cyanine based molecular rotor to enhance the sensitivity towards a viscous medium.

Kachwal V., Srivastava A., Thakar S., Zubiria-Ulacia M., Gautam D., Majumder S., K. P. V., Casanova D., Chowdhury R., Rath N., Mukherjee S., Alemany P., Laskar I.R. Mater. Adv. 2 (2021) 4804-4813.

Advanced technologies for the fabrication of MOF thin films.

Crivello C., Sevim S., Graniel O., Franco C., Pane S., Puigmarti-Luis J., Munoz-Rojas D. Mater. Horiz. 8 (2021) 168-178.

First-Principles study of the structural, electronic, magnetic, and ferroelectric properties of hypothetical La0.75Bi0.25Cr1-xFexO3 solid solutions.

Hmok H.L., Martínez-Aguilar E., Ribas-Ariño J., Raymond Herrera O., Mendoza M.E. Mater. Today Commun. 27 (2021) 102217.

Competition of quantum effects in H2/D2 sieving in narrow single-wall carbon nanotubes.

Mondelo-Martell M., Huarte-Larrañaga F. Mol. Phys. 119 (2021) e1942277.

Exfoliation energy as a descriptor of mxenes synthesizability and surface chemical activity.

Dolz D., Morales-García Á., Viñes F., Illas F. Nanomaterials 11 (2021) 127/1-12.

Pd single-atom sites on the surface of PdAu nanoparticles: A DFT-based topological search for suitable compositions.

Mamatkulov M., Yudanov I.V., Bukhtiyarov A.V., Neyman K.M. Nanomaterials 11 (2021) 122/1-17.

Size-dependent phase stability in transition metal dichalcogenide nanoparticles controlled by metal substrates.

Bruix A., Lauritsen J.V., Hammer B. Nanoscale 13 (2021) 10167-10180.

Understanding the nature and location of hydroxyl groups on hydrated titania nanoparticles.

Mino L., Morales-García A., Bromley S.T., Illas F. Nanoscale 13 (2021) 6577-6585.

Relating X-ray photoelectron spectroscopy data to chemical bonding in MXenes.

García-Romeral N., Keyhanian M., Morales-García Á., Illas F. Nanoscale Adv. 3 (2021) 2793-2801.

Methyl groups as widespread Lewis bases in noncovalent interactions.

Loveday O., Echeverría J. Nat. Commun. 12 (2021) 5030.

Controlling pairing of π-conjugated electrons in 2D covalent organic radical frameworks via in-plane strain.

Alcón I., Santiago R., Ribas-Arino J., Deumal M., Moreira I.P.R., Bromley S.T. Nat. Commun. 12 (2021) 1705.

Two distinct catalytic pathways for GH43 xylanolytic enzymes unveiled by X-ray and QM/MM simulations.

Morais M.A.B., Coines J., Domingues M.N., Pirolla R.A.S., Tonoli C.C.C., Santos C.R., Correa J.B.L., Gozzo F.C., Rovira C., Murakami M.T. Nat. Commun. 12 (2021) 367.

Self-Assembly Hydrosoluble Coronenes: A Rich Source of Supramolecular Turn-On Fluorogenic Sensing Materials in Aqueous Media.

Romero D.C., Calvo-Gredilla P., García-Calvo J., Diez-Varga A., Cuevas J.V., Revilla-Cuesta A., Busto N., Abajo I., Aullón G., Torroba T. Org. Lett. 23 (2021) 8727-8732.

Inhibition Ability of Natural Compounds on Receptor-Binding Domain of SARS-CoV2: An In Silico Approach.

Nedyalkova M., Vasighi M., Sappati S., Kumar A., Madurga S., Simeonov V. Pharmaceuticals 14 (2021) 1328.

Evaluation of the interactions between human serum albumin (Hsa) and non-steroidal anti-inflammatory (nsaids) drugs by multiwavelength molecular fluorescence, structural and computational analysis.

Amézqueta S., Beltrán J.L., Bolioli A.M., Campos-vicens L., Luque F.J., Ràfols C. Pharmaceuticals 14 (2021) 214.

Vibrational energy relaxation of a diatomic molecule in a superfluid helium nanodroplet: Influence of the nanodroplet size, interaction energy and energy gap.

Blancafort-Jorquera M., González M. Phys. Chem. Chem. Phys. 23 (2021) 25961-25973.

Low-dimensional HfS2 as SO2 adsorbent and gas sensor: Effect of water and sulfur vacancies.

Bouheddadj A., Ouahrani T., Kanhounnon W.G., Reda B.M., Bedrane S., Badawi M., Morales-García Á. Phys. Chem. Chem. Phys. 23 (2021) 23655-23666.

Monitoring the active sites for the hydrogen evolution reaction at model carbon surfaces.

Kluge R.M., Haid R.W., Stephens I.E.L., Calle-Vallejo F., Bandarenka A.S. Phys. Chem. Chem. Phys. 23 (2021) 10051-10058.

Twistable dipolar aryl rings as electric field actuated conformational molecular switches.

Jutglar Lozano K., Santiago R., Ribas-Arino J., Bromley S.T. Phys. Chem. Chem. Phys. 23 (2021) 3844-3855.

Fragment dissolved molecular dynamics: A systematic and efficient method to locate binding sites.

Privat C., Granadino-Roldán J.M., Bonet J., Santos Tomas M., Perez J.J., Rubio-Martinez J. Phys. Chem. Chem. Phys. 23 (2021) 3123-3134.

Magnetic anisotropy in YbIII complex candidates for molecular qubits: a theoretical analysis.

Amoza M., Gómez-Coca S., Ruiz E. Phys. Chem. Chem. Phys. 23 (2021) 1976-1983.

Assigning XPS features in B,N-doped graphene: Input from: Ab initio quantum chemical calculations.

Costa R., Morales-García Á., Figueras M., Illas F. Phys. Chem. Chem. Phys. 23 (2021) 1558-1565.

Healthcare workers hospitalized due to COVID-19 have no higher risk of death than general population. Data from the Spanish SEMI-COVID-19 Registry.

Díez-Manglano J., Solís-Marquínez M.N., García A.Á., Alcalá-Rivera N., Riesco I.M., Aseguinolaza M.G., Pérez J.L.B., Bailón M.M., Ruiz A.-E.L.-I., Gómez M.G., Cilleros C.M., Fontan P.M.P., Vázquez L.A., Encinar J.C.B., Boixeda R., and col. PLoS ONE 16 (2021) e0247422.

Nickel(II) salicylaldiminates: Re-visiting a classic.

Saechio S., Clérac R., Murray K.S., Phonsri W., Ruiz E., Harding P., Harding D.J. Polyhedron 205 (2021) 115321.

Non-monotonic behavior of weak-polyelectrolytes adsorption on a cationic surface: A Monte Carlo simulation study.

Narambuena C.F., Blanco P.M., Rodriguez A., Rodriguez D.E., Madurga S., Garcés J.L., Mas F. Polymers 13 (2021) 123170.

Unveiling the effect of low ph on the sars-cov-2 main protease by molecular dynamics simulations.

Barazorda-Ccahuana H.L., Nedyalkova M., Mas F., Madurga S. Polymers 13 (2021) 3823.

Unravelling constant ph molecular dynamics in oligopeptides with explicit solvation model.

Privat C., Madurga S., Mas F., Rubio-Martinez J. Polymers 13 (2021) 3311.

On the use of the discrete constant pH molecular dynamics to describe the conformational space of peptides.

Privat C., Madurga S., Mas F., Rubio-Martínez J. Polymers 13 (2021) 99.

Concurrent mutations in RNA-dependent RNA polymerase and spike protein emerged as the epidemiologically most successful SARS-CoV-2 variant.

Ilmjärv S., Abdul F., Acosta-Gutiérrez S., Estarellas C., Galdadas I., Casimir M., Alessandrini M., Gervasio F.L., Krause K.-H. Sci. Rep. 11 (2021) 13705.

Understanding the abnormal thermal behavior of nanofluids through infrared thermography and thermo-physical characterization.

Svobodova-Sedlackova A., Calderón A., Barreneche C., Gamallo P., Fernández A.I. Sci. Rep. 11 (2021) 4879.

Influence of macromolecular crowding on the charge regulation of intrinsically disordered proteins.

Blanco P.M., Madurga S., Garcés J.L., Mas F., Dias R.S. Soft Matter. 17 (2021) 655-669.

Prediction of partition coefficients in SDS micelles by DFT calculations.

Saranjam L., Fuguet E., Nedyalkova M., Simeonov V., Mas F., Madurga S. Symmetry 13 (2021) 1750.

Effect of Cr3+ doped on electronic and magnetic properties of SrFe12O19 by first-principles study.

Hmok H.L., Betancourt I., Martínez-Aguilar E., Ribas-Ariño J., Herrera O.R. Theor. Chem. Acc. 140 (2021) 136.

The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer.

Solà M., Duran M., Poater J. Theor. Chem. Acc. 140 (2021) 33.

Concepts, models, and methods in computational heterogeneous catalysis illustrated through CO2 conversion.

Morales-García Á., Viñes F., Gomes J.R.B., Illas F. WIREs Comput. Mol. Sci. 11 (2021) e1530.

Synchronous flipped classroom in stem subjects [Clase invertida síncrona en asignaturas stem].

Maya Díaz C., Iglesias Sigüenza J., Giménez X. Revista de Educacion (2021) 15-39.