Publications 2020

First-Principles calculations on the adsorption behavior of amino acids on a titanium carbide MXene.

D. Gouveia, G. Novell-Leruth, P. M. L. S. Reis, F. Viñes, F. Illas, J. R. B. Gomes. ACS Appl. Bio Mater. 11 (2020) 8437.

Unravelling the surface chemistry and structure in highly active sputtered Pt₃Y catalyst films for the oxygen reduction reaction.

Brown, M. Vorokhta, I. Khalakhan, M. Dopita, T. Vonderach, T. Skála, N. Lindahl, I. Matolinová, H. Grönbeck, K. M. Neyman, V. Matolin, B. Wickman. ACS Appl. Mater. Inter. 12 (2020) 4454-4463.

Enhancing CO₂ electroreduction to ethanol on copper-silver composites by opening an alternative catalytic pathway.

R. L. Ting, O. Piqué, S. Y. Lim, M. Tanhaei, F. Calle-Vallejo, B. S. Yeo. ACS Catal. 10 (2020) 4059.

Facile heterogeneously catalyzed nitrogen fixation by MXenes.

D. Gouveia, Á. Morales-García, F. Viñes, J. R. B. Gomes, F. Illas. ACS Catal. 10 (2020) 5049.

A semiempirical method to detect and correct DFT-based gas-phase errors and its application in electrocatalysis.

P. Grande-Marulanda, A. Rendón-Calle, S. Builes, F. Illas, M. T. M. Koper, F. Calle-Vallejo. ACS Catal. 10 (2020) 6900.

Critical hydrogen coverage effect on the hydrogenation of ethylene catalyzed by δ-MoC(001): an ab initio thermodynamic and kinetic study.

Jimenez-Orozco, E. Flórez, F. Viñes, J. A. Rodriguez, F. Illas. ACS Catal. 10 (2020) 6213.

Multiscale study of the mechanism of catalytic CO₂ hydrogenation: role of the Ni(111) facets.

Lozano-Reis, H. Prats, P. Gamallo, F. Illas, R. Sayós. ACS Catal. 10 (2020) 8077.

Substrate engagement and catalytic mechanisms of N-acetylglucosaminyltransferase.

J. Darby, A. K. Gilio, B. Piniello, C. Roth, E. Blagova, R. Hubbard, C. Rovira, G. J. Davies, L. Wu. ACS Catal. 10 (2020) 8590−8596.

Elucidating the structure of ethanol-producing active sites at oxide-derived Cu electrocatalysts.

Piqué, F. Viñes, F. Illas, F. Calle-Vallejo. ACS Catal. 10 (2020) 10488.

The catalytic reaction mechanism of the β -galactocerebrosidase enzyme deficient in Krabbe disease.

Nin-Hill, C. Rovira. ACS Catal. 10 (2020) 12091-12097.

Activation of O₂ and H₂O₂ by lytic polysaccharide monooxygenases.

Wang, Z. Wang, G. J. Davies, P. H. Walton, C. Rovira. ACS Catal. 10 (2020) 12760-12769.

MXenes: new horizons in catalysis.

Á. Morales-García, F. Calle-Vallejo, F. Illas. ACS Catal. 10 (2020) 13487.

An epoxide intermediate in glycosidase catalysis.

F. Sobala, G. Speciale, S. Zhu, L. Raich, N. Sannikova, A. J. Thompson, Z. Hakki, D. Lu, Y. Zhang, S. S. K. Abadi, A. R. Lewis, V. Rojas-Cervellera, G. Bernardo-Seisdedos, O. Millet, J. Jiménez-Barbero, A. J. Bennet, M. Sollogoub, C. Rovira, G. J Davies, S. J. Williams. ACS Cent. Sci. 6 (2020) 760-770.

Vibrational analysis of manganese(II) oxalates hydrates: an in silico statistical approach.

L. Barazorda-Ccahuana, M. Nedyalkova, I. Kichev, S. Madurga, B. Donkova, V. Simeonov. ACS Omega 5 (2020) 9071-9077.

New insights about the structural properties of κ-(BEDT-TTF)₂X₂(CN)₃ (X=Cu and Ag) spin liquids.

Foury-Leylekian, V. Ilakovac, P. Fertey, V. Balédent, O. Milat, K. Miyagawa, K. Kanoda, T. Hiramatsu, Y. Yoshida, G. Saito, P. Alemany, E. Canadell, S. Tomic, J.-P. Pouget. Acta Cryst. B76 (2020) 581-590.

Microfluidic‐assisted blade coating of compositional libraries for combinatorial applications: the case of organic photovoltaics.

Rodríguez-Martínez, S. Sevim, X. Xu, C. Franco, P. Pamies-Puig, L. Córcoles-Guija, R. Rodriguez-Trujillo, F. Javier del Campo, D. Rodríguez-San-Miguel, A. deMello, S. Pané, D. B. Amabilino, O. Inganäs, J. Puigmartí-Luis, M. Campoy-Quiles. Adv. Energy Mater. 10 (2020) 2001308.

3D‐printed soft magnetoelectric microswimmers for delivery and differentiation of neuron‐like cells.

Dong, X. Wang, X.-Z. Chen, F. Mushtaq, S. Deng, C. Zhu, H. Torlakcik, A. Terzopoulou, X.-H. Qin, X. Xiao, J. Puigmartí-Luis, H. Choi, Q.-D. Shen, B. J. Nelson, S. Pané. Adv. Funct. Mater. 30 (2020) 1910323.

2D hexagonal covalent organic radical frameworks as tunable correlated electron systems.

Santiago, I. Alcón, J. Ribas-Ariño, M. Deumal, I. d. P. R. Moreira, S. T. Bromley. Adv. Funct. Mater. (2020) 2004584.

Enhancing long‐term device stability using thin film blends of small molecule semiconductors and insulating polymers to trap surface‐induced polymorphs.

Salzillo, A. Campos, A. Babuji, R. Santiago, S. T. Bromley, C. Ocal, E. Barrena, R. Jouclas, C. Ruzie, G. Schweicher, Y. H. Geerts, M. Mas‐Torrent. Adv. Funct. Mater. 30 (2020) 2006115.

Biodegradable metal–organic framework‐based microrobots (MOFBOTs).

Terzopoulou, X. Wang, X-Zh. Chen, M. Palacios-Corella, C. Pujante, J. Herrero-Martín, Dr. X-H. Qin, J. Sort, A. J. deMello, B. J. Nelson, J. Puigmartí-Luis, S. Pané. Adv. Healthcare Mater. 9 (2020) 2001031.

In search of chiral molecular superconductors: κ-[(S,S)-DM-BEDT-TTF]₂ClO₄

Mroweh, C. Mézière, F. Pop, P. Auban-Senzier, P. Alemany, E. Canadell, N. Avarvari. Adv. Mater. 32 (2020) 2002811.

CANDYBOTS: a new generation of 3D‐printed sugar‐based transient small‐scale robots.

Gervasoni, A. Terzopoulou, C. Franco, A. Veciana, N. Pedrini, J. T. Burri, C. de Marco, E. C. Siringil, X‐Zh. Chen, B. J. Nelson, J. Puigmartí-Luis, S. Pané. Adv. Mater. 32 (2020) 2005652.

SERS barcode libraries: a microfluidic approach.

Sevim, A. Sorrenti, S. Pané, A. J. deMello, J. Puigmartí-Luis. Adv. Sci. 7 (2020) 1903172.

Direct and fast assessment of antimicrobial surface activity using molecular dynamics simulation and time-lapse imaging.

Sibilo, I. Mannelli, R. Reigada, C. Manzo, M. A. Noyan, P. Mazumder, V. Pruneri. Anal. Chem. 92 (2020) 6795-6800.

Engineering polar oxynitrides: hexagonal perovskite BaWON₂.

Oró-Solé, I. Fina, C. Frontera, J. Gàzquez, C. Ritter, M. Cunquero, P. Loza-Alvarez, S. Conejeros, P. Alemany, E. Canadell, J. Fontcuberta, A. Fuertes. Angew. Chem. Int. Ed. 59 (2020) 1-6.

On the binding of congo red to amyloid fibrils.

Espargaró, S. Llabrés, S. J. Saupe, C. Curutchet, F. J. Luque, R. Sabaté. Angew. Chem. Int. Ed. 59 (2020) 8104-8107.

The nido-cage···pi bond: a non-covalent interaction between boron clusters and aromatic rings and its applications.

Yan, D. Tu, J. Poater, M. Solà. Angew. Chem. Int. Ed. 59 (2020) 9018-9025.

Tuning single-molecule conductance in metalloporphyrin-based wires via supramolecular interactions.

C. Aragonès, A. Martin-Rodríguez, D. Aravena, J. Puigmartí-Luis, D. B. Amabilino, N. Aliaga-Alcalde, A. Gonzalez-Campo, E. Ruiz, I. Díez-Pérez. Angew. Chem. Int. Ed. 59 (2020) 19193-19201.

Dioxygen binding and sensing proteins.

A. Estrín, F. J. Luque, G. Ilangovan, J. L. Zweier. Antioxid. Redox Signal. 32 (2020) 1151-1154.

MXenes as promising catalysts for water dissociation.

D. Gouveia, A. Morales-García, F. Viñes, F. Illas, J. R. B. Gomes. Appl. Catal. B 260 (2020) 118191.

Irreversible structural dynamics on the surface of bimetallic PtNi alloy catalyst under alternating oxidizing and reducing environments.

Khalakhan, L. Vega, M. Vorokhta, T. Skála, F. Viñes, Y. V. Yakovlev, K. M. Neyman, I. Matolínová. Appl. Catal. B 264 (2020) 118476.

Critical effect of carbon vacancies on the reverse water gas shift reaction over vanadium carbide catalysts.

Pajares, H. Prats, A. Romero, P. Ramírez de la Piscina, R. Sayós, N. Homs, F. Illas. Appl. Catal. B 267 (2020) 118719.

Substantial improvement of electrocatalytic predictions by systematic assessment of solvent effects on adsorption energies.

Rendón-Calle, S. Builes, F. Calle-Vallejo. Appl. Catal. B 276 (2020) 119147.

Exploiting electrolyte confinement effects for the electrosynthesis of two-engine micromachines.

Fernández-Barcia, B. Jang, Carlos C. J. Alcântara, U. Wolff, A. Gebert, M. Uhlemann, X. Chen, J. Puigmartí-Luis, J. Sort, E. Pellicer, S. Pané. App. Mater. Today 19 (2020) 100629.

Pathway selection as a tool for crystal defect engineering: s case study with a functional coordination polymer.

Abrishamkar, S. Suárez–García, S. Sevim, Sh-X. Liu, S. Decurtins, G. Aromí, D. Aguilà, S.Pané, A. J. deMello, A. Rotaru, D. Ruiz–Molina, J. Puigmartí-Luis. App. Mater. Today 20 (2020) 100632.

The nano gold rush: graphynes as atomic sieves for coinage and Pt-group transition metals.

Kim, P. Gamallo, F. Viñes, J. Y. Lee. Appl. Surf. Sci. 499 (2020) 143927.

Towards understanding the role of carbon atoms of transition metal surfaces: implications for catalysis.

Martínez, O. Piqué, H. Prats, F. Viñes, F. Illas. Appl. Surf. Sci. 513 (2020) 145765.

Structural and kinetic features of aldehyde dehydrogenase 1A (ALDH1A) subfamily members, cancer stem markers active in retinoic acid biosynthesis.

Pequerul, J. Vera, J. Giménez-Dejoz, I. Crespo, J. Coines, S. Porté, C. Rovira, X. Parés, J. Farrés. Arch. Biochem. Biophys. 681 (2020) 108256.

Assessing the viability of silicate nanoclusters as carriers of the anomalous microwave emission: a quantum mechanical study.

M. Escatllar, S. T. Bromley. Astron. Astrophys. 634 (2020) A77.

Insights into the effect of the membrane environment on the three-dimensional structure-function relationship of antimicrobial peptides.

J. Zamora, S. De Souza, F. Separovic, F. J. Luque. Biophys. J. 118 (2020) 263A.

Pharmacology and preclinical validation of a novel anticancer compound targeting PEPCK.

Aragó, J. Moreno-Felici, S. Abás, S. Rodríguez-Arévalo, P. Hyroššová, A. Figueras, F. Viñals, B. Pérez, M. I. Loza, J. Brea, P. Latorre, J. A. Carrodeguas, P. M. García-Rovés, C. Galdeano, T. Ginex, F. J. Luque, C. Escolano, J. C. Perales. Biomed. Pharmacother. 121 (2020) 109601.

Orbitals permit the interpretation of core-level spectroscopies in terms of chemistry.

S. Bagus, F. Illas. Catal. Lett. 150 (2020) 2457.

Photocontrol of endogenous glycine receptors in vivo.

M. J. Gomila, K. Rustler, G. Maleeva, A. Nin-Hill, D. Wutz, A. Bautista-Barrufet, X. Rovira, M. Bosch, E. Mukhametova, E. Petukhova, D. Ponomareva, M. Mukhamedyarov, F. Peiretti, M. Alfonso-Prieto, C. Rovira, B. König, P. Bregestovski, P. Gorostiza. Cell Chem. Biol. 27 (2020) 1-9.

Green synthesis of imine-based covalent organic frameworks in water.

Á. Martín-Illán, D. Rodríguez-San-Miguel, C. Franco, I. Imaz, D. Maspoch, J. Puigmartí-Luis, F. Zamora. Chem. Commun. 56 (2020) 6704-6707.

Cleaner process and entrainer screening for bioethanol dehydration by heterogeneous azeotropic distillation.

E. Plesu Popescu, J. L. Pellin, J. Bonet-Ruiz, J. Llorens. Chem. Eng. Trans. 81 (2020) 829–834.

Solvent screening and process simulation for vanillin production from lignin.

E. Plesu Popescu, J. Torralba, J. Bonet-Ruiz, J. Llorens. Chem. Eng. Trans. 81 (2020) 835–840.

Distortion-controlled redshift of organic dye molecules.

K. Narsaria, J. Poater, C. Fonseca-Guerra, A. W. Ehlers, T. A. Hamlin, K. Lammertsma, F. M. Bickelhaupt. Chem. Eur. J. 26 (2020) 2080-2093.

Coordinating ability of anions, solvents and gases towards ions of alkaline and alkaline-earth metals, transition metals, and lanthanides.

Alvarez. Chem. Eur. J. 26 (2020) 4350-4377.

Highly positively charged, allyl-Pd crowns: cavity-pocket-driven interactions of fluoroanions.

Ferrer, A. Gallen, A. Gutierrez, M. Martinez, E. Ruiz, Y. Lorenz, M. Engeser. Chem. Eur. J. 26 (2020) 7847-7860.

Metal-organic frameworks in motion.

Terzopoulou, J. D. Nicholas, X-Zh. Chen, B. J. Nelson, S. Pané, J. Puigmartí-Luis. Chem. Rev. 120 (2020) 11175–11193.

Explaining Cu@Pt bimetallic nanoparticles activity based on NO adsorption.

Viñes, A. Görling. Chem. Eur. J. 26 (2020) 11478.

Direct, enantioselective, and nickel(II) catalyzed reactions of N-azidoacetyl thioimides with trimethyl orthoformate: a new combined methodology for the rapid synthesis of lacosamide and derivatives.

F. Teloxa, S. C. D. Kennington, M. Camats, P. Romea, F. Urpi, G. Aullón, M. Font-Bardia. Chem. Eur. J. 26 (2020) 11540-11548.

Trends in C-O and N-O bond scission on rutile oxides described using oxygen vacancy formation energies.

H.-Y. Su, X. Ma, K. Sun, C. Sun, Y. Xu, F. Calle-Vallejo. Chem. Sci. 11 (2020) 4119.

HIV-1 envelope spike MPER: from a vaccine target to a new druggable pocket for novel and effective fusion inhibitors.

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

Through-space polar-π interactions in 2,6-diarylthiophenols.

Jian, J. Poater, R. Hammink, P. Tinnemans, C. J. McKenzie, F. M. Bickelhaupt, J. Mecinović. ChemPhysChem 21 (2020) 1092-1100.

Mechanism of biomolecular recognition of trimethyllysine by the fluorinated aromatic cage of KDM5A PHD3 finger.

J. G. E. Pieters, M. H. M. Wuts, J. Poater, K. Kumar, P. B. White, J. J. A. G. Kamps, W. Sherman, G. J. M. Pruijn, R. S. Paton, T. Beumimg, F. M. Bickelhaupt, J. Mecinović. Comm. Chem. 3 (2020) 69.

First-principles study of the coexisting ferroelectric and ferromagnetic T properties of the La₇₅Bi_0.25CrO₃ compound.

Martínez-Aguilar, H. Hmok, J. Ribas-Ariño, J. M. Siqueiros Beltrones. Comput. Mater. Sci. 171 (2020) 109262.

Effect of La³⁺/Sr²⁺ ordering on the magnetic properties of La_2/3Sr_1/3MnO₃ T by first principles calculations.

Hmok, E. Martínez-Aguilar, J. Ribas-Ariño, J. M. Siqueiros Beltrones, J. L. Sánchez Llamazares, O. Raymond-Herrera. Comput. Mater. Sci. 177 (2020) 109575.

Structural and functional properties of antarctic fish cytoglobins-1: cold-reactivity in multi-ligand reactions.

Giordano, A. Pesce, S. Vermeylen S. Abbruzzetti, M. Nardini, F. Marchesani, H. Berghmans, C. Seira, S. Bruno, F. J. Luque, G. di Prisco, P. Ascenzi, S. Dewilde, M. Bolognesi, C. Viappiani, C. Verde. Comput. Struct. Biotechnol. J. 168 (2020) 2132-2144.

Combining chirality and hydrogen bonding in methylated ethylenedithio- tetrathiafulvalene primary diamide precursors and radical cation salts.

Mroweh, F. Pop, C. Mézière, M. Allain, P. Auban-Senzier, N. Vanthuyne, P. Alemany, E. Canadell, N. Avarvari. Cryst. Growth Des. 20 (2020) 2516−2526.

Glycine residue twists HOMO…HOMO interactions in a molecular conductor.

El-Ghayoury, C. Mézière, S. Simonov, L. Zorina, P. Auban-Senzier, P. Alemany, E. Canadell, P. Batail. Cryst. Growth Des. 20 (2020) 3546−3554.

Understanding the interplay of dispersion, charge-transfer and electrostatics in non-covalent interations: the case of bromine carbonyl short contacts.

Echeverría, J. D. Velásquez, S. Alvarez. Cryst. Growth Des. 20 (2020) 7180-7187.

The transition from 5f to 4d elements from a structural point of view.

Alvarez. CrystEngComm 22 (2020) 7229-7232.

Mannosidase mechanism: at the intersection of conformation and catalysis.

Rovira, A. Males, G. J. Davies, S. J. Williams. Curr. Opin. Struct. Biol. 62 (2020) 79-92.

Dysprosium-based complexes with a flat pentadentate donor: a magnetic and ab initio study.

M. Fondo, J. Corredoira-Vazquez, A. M. Garcia-Deibe, S. Gomez-Coca, E. Ruiz, J. Sanmartin-Matalobos. Dalton Trans. 49 (2020) 8389-8401.

Spin dynamics in single-molecule magnets and molecular qubits.

D. Aravena, E. Ruiz. Dalton Trans. 49 (2020) 9916-9928.

Fluorescent perylene pyridine complexes: an experimental and theoretical study.

J. E. Expósito, G. Aullón, M. Bardají, J. A. Miguel, Espinet. Dalton Trans. 49 (2020) 13326-13338.

Thermodynamics-based process sustainability evaluation.

S. Varbanov, H. H. Chin, A. E. Plesu Popescu, S. Boldyryev. Energies 13 (2020) 2132.

Phenoxylation of alkynes through mono- and dual activation using group 11 (Cu, Ag, Au) catalysts.

Ramos, J. Poater, N. Villegas-Escobar, M. Gimferrer, A. Toro-Labbé, L. Cavallo, A. Poater. Eur. J. Inorg. Chem. (2020) 1123-1134.

Multigram scale synthesis of polycyclic lactones and evaluation of antitumor and other biological properties.

Grau, M. Romero, C. Privat-Contreras, D. Presa, M. Viñas, J. Morral, K. Pors, J. Rubio-Martínez, M. D. Pujol. Eur. J. Med. Chem. 185 (2020) 111807.

N-benzyl 4,4-disubstituted piperidines as a potent class of influenza H1N1 virus inhibitors showing a novel mechanism of hemagglutinin fusion peptide interaction.

De Castro, T. Ginex, E. Vanderlinden, M. Laporte, A. Stevaert, J. Cumella, F. Gago, M. J. Camarasa, F. J. Luque, L. Naesens, S. Velázquez. Eur. J. Med. Chem. 194 (2020) 112223.

The movement of a one-dimensional Wigner solid explained by a modified Frenkel-Kontorova model.

Quapp, J.-Y. Lin, J. M. Bofill. Eur. J. Phys. B 93 (2020) 227-244.

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

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

Revisiting the role of hydrogen bonding in the strong dimer superexchange of a 2D copper(II) halide honeycomb-like lattice: structural and magnetic study.

C. Monroe, M. A. Carvajal, M. Deumal, C. P. Landee, M. Rademeyer, M. M. Turnbull. Inorg. Chem. 59 (2020) 6319-6331.

[Co/Fe(α-Alkyl-tpdt)₂]^x−: alkyl-substituted cobalt and iron bis-dithiolenethiophenic complexes.

Silva, R. Santos, M. M. Andrade, I. C. Santos, J. T. Coutinho, L. Pereira, J. C. Waerenborgh, B. Vieira, J. Cirera, E. Ruiz, M. Almeida, D. Belo. Inorg. Chem. 59 (2020) 9261-9269.

Non-covalent interactions induced supramolecular architecture of Hg(NCS)₂ with 3-pyridinecarbaldehyde nicotinoylhydrazone.

D. Velásquez, G. Mahmoudi, E. Zangrando, B. Miroslaw, D. A. Safin, J. Echeverría. Inorg. Chim. Acta 509 (2020) 119700.

Electronic, structural, and optical properties of Y₂WO₆, a host material for inorganic phosphors.

Alemany, J. Llanos. Alloy Compd. 819 (2020) 152958.

Structural and vibrational behavior of cubic Cu₈₀₍₃₎Se cuprous selenide, berzelianite, under compression.

Chuliá-Jordan, D. Santamaría-Pérez, A. L. J. Pereira, B. García-Domene, R. Vilaplana, J. A. Sans, D. Martínez-García, Á. Morales-García, C. Popescu, C. Muehle, M. Jansen, F. J. Manjón. Alloys Compd. 830 (2020) 154646.

Energy transfer, structural and luminescent properties of the color tunable phosphor Y₂WO₆:Sm³⁺.

Espinoza, N. L. Allan, R. Castillo, S. Conejeros, I. Brito, I. R. Martin, P. Alemany, J. Llanos. Alloy Compd. 835 (2020) 155381.

A single point mutation converts GH84 O-GlcNAc hydrolases into phosphorylases. Experimental and theoretical evidence.

Tezé, J. Coines, L. Raich, V. Kalichuk, C. Solleux, C. Tellier, C. André-Miral, B. Svensson, C. Rovira. Am. Chem. Soc. 142 (2020) 2120-2124.

Biomimetic synthesis of sub-20 nm covalent organic frameworks in water.

Franco, D. Rodríguez-San-Miguel, A. Sorrenti, S. Sevim, R. Pons, A. E. Platero-Prats, M. Pavlovic, I. Szilágyi, M. L. Ruiz Gonzalez, I. Imaz, M. Cano, D. Maspoch, S. Pane, A. J. deMello, F. Zamora, J. Puigmartí-Luis. Am. Chem. Soc. 142 (2020) 3540-3547.

Molecular mechanisms of oxygen activation and hydrogen peroxide formation in lytic polysaccharide monooxygenases.

G. S. McGregor, M. Artola, A. Nin-Hill, D. Linzel, M. Haon, J. Reijngoud, A. Ram, M.-N. Rosso, J. D. C. Codée, G. P. van Wezel, J.-G. Berrin, C. Rovira, H. S. Overkleeft, G. J. Davies. Am. Chem. Soc. 142 (2020) 4648–4662.

Growing and shaping metal-organic framework single crystals at the millimetre scale.

Sorrenti, L. Jones, S. Sevim, X. Cao, A. J. deMello, C. Martí-Gastaldo, J. Puigmartí-Luis. Am. Chem. Soc. 142 (2020) 9372-9381.

Too persistent to give up: aromaticity in boron clusters survives radical structural changes.

Poater, C. Viñas, I. Bennour, S. Escayola, M. Solà, F. Teixidor. Am. Chem. Soc. 142 (2020) 9396-9407.

Electronic control of spin-crossover properties in four-coordinate bis(formazanate) iron(II) complexes.

Milocco, F. de Vries, I. M. A. Bartels, R. W. A. Havenith, J. Cirera, S. Demeshko, F. Meyer, E. Otten. Am. Chem. Soc. 142 (2020) 20170-20181.

Intermolecular resonance correlates electron pairs down a supermolecular chain: antiferromagnetism in K‐Doped p‐

A. Gadjieva, P. Szirmai, O. Sági, P. Alemany, A. K. Bartholomew, I. Stone, S. Conejeros, D. W. Paley, R. Hernández Sánchez, B. Fowler, S. R. Peurifoy, B. Náfrádi, L. Forró, X. Roy, P. Batail, E. Canadell, M. L. Steigerwald, C. Nuckolls. Am. Chem. Soc. 142 (2020) 20624−20630.

Molecular determinants for the activation/inhibition of bak protein by BH3 peptides.

Vila-Julià, J. M. Granadino-Roldán, J. J. Perez ,J. Rubio-Martinez. Chem. Inf. Model. 60 (2020) 1632−1643.

Assessing the performance of mixed strategies to combine lipophilic molecular similarity and docking in virtual screening.

Vázquez, A. Deplano, A. herrero, E. Gibert, E. Herrero, F. J. Luque. Chem. Inf. Model. 121 (2020) 4231-4245.

Nature of SrTiO₃/TiO₂(anatase) heterostructure from hybrid density functional theory calculations.

Di Liberto, S. Tosoni, F. Illas, G. Pacchioni. Chem. Phys. 152 (2020) 7138.

On the use of DFT+ U to describe the electronic structure of TiO₂ nanoparticles: (TiO₂)₃₅ as a case study.

Á. Morales-García, S. Rhatigan, M. Nolan, F. Illas. Chem. Phys. 152 (2020) 244107.

Comment on “exploring potential energy surface with external forces”.

Quapp, J. M. Bofill. Chem. Theory Comput. 16 (2020) 811-815.

Prediction of the n-octanol/water partition coefficients in the SAMPL6 blind challenge from MST continuum solvation calculations.

J. Zamora, S. Pinheiro, K. German, C. Ràfols, C. Curutchet, F. J. Luque. Comput. Aided Mol. Des. 34 (2020) 443-451.

Activation strain analyses of counterion and solvent effects on the ion-pair S_N2 reaction of NH^–₂ and CH₃

Savoo, J. Z. A. Laloo, L. Rhyman, P. Ramasami, F. M. Bickelhaupt, J. Poater. Comput. Chem. 41 (2020) 317-327.

Some mathematical reasoning on the artificial force induced reaction method.

Quapp, J. M. Bofill. Comput. Chem. 41 (2020) 629-634.

Generalized gradient approximation adjusted to transition metals properties: key roles of exchange and local spin density.

Vega, F. Viñes. Comput. Chem. 41 (2020) 2598-2603.

Fuzzy partitioning of clinical data for DMT2 patients.

Nedyalkova, H. L. Barazorda-Ccahuana, C. Sarbu, S. Madurga, V. Simeonov. Environ. Sci. Health A 55 (2020) 1450-1458.

Mechanisms of carbon dioxide reduction on strontium titanate perovskites.

Terranova, F. Viñes, N. H. de Leeuw, F. Illas Mater. Chem. A 8 (2020) 9392.

Ultra-high selectivity biogas upgrading through porous MXenes.

Prats, H. McAloone, F. Viñes, F. Illas. Mater. Chem. A 8 (2020) 12296.

Two different mechanisms of stabilization of regular p-stacks of radicals in switchable dithiazolyl-based materials.

Francese, S. Vela, M. Deumal, F. Mota, J. J. Novoa, M. Farnesi Camellone, S. Fabris, R. W. A. Havenith, R. Broer, J. Ribas-Arino. Mater. Chem. C 8 (2020) 5437-5448.

Bicyclic alfa-iminophosphonates as high affinity imidazoline I2 receptor ligands for Alzheimer’s disease.

Abàs, S. Rodríguez-Arévalo, A. Bagán, C. Griñán-Ferré, F. Vasilopoulou, I. Brocos-Mosquera, C. Muguruza, B. Pérez, E. Molins, F. J. Luque, P. Pérez-Lozano, S. Jonghe, D. Daelemans, L. Naesens, J. Brea, M. I. Loza, E. Hernández-Hernández, J. A. García-Sevilla, M. J. García-Fuster, M. Radan, T. Djikic, K. Nikolic, M. Pallàs, L. F. Callado, C. Escolano. Med. Chem 63 (2020) 3610-3633.

Centrally active multitarget anti-Alzheimer agents derived from the antioxidant lead CR‐

J. Pérez-Areales, E. Aso, M. Bartolini, A. De Simone, A. Espargaró, T. Ginex, R. Sabaté, B. Pérez, V. Andrisano, D. Puigoriol-Illamola, M. Pallàs, F. J. Luque, M. I. Loza, J. Brea, I. Ferrer, F. Ciruela, A. Messeguer, D. Muñoz-Torrero. Med. Chem 63 (2020) 9360-9390.

Combining soft-SAFT and COSMO-RS modeling tools to assess the CO₂–SO₂separation using phosphonium-based ionic liquids.

Alonso, P. Gamallo, R. Sayós, F. Llovell. Mol. Liq. 297 (2020) 111795.

Cyclopropenylidenephosphoranes: rearrangement to azetidinylidene-methylphospho- niums.

Dionel Mboyi, A. Poater, J. Poater, C. Duhayon, R. Chauvin. Org. Chem. 85 (2020) 7452-7458.

Assessment of the SCAN functional for spin-state energies in spin-crossover systems.

Cirera, E. Ruiz. Phys. Chem. A 124 (2020) 5053-5058.

Single-molecule transport of fullerene-based curcuminoids.

Dulic, A. Rates, E. Castro, J. Labra-Muñoz, D. Aravena, A. Etcheverry-Berrios, D. Riba-López, E. Ruiz, N. Aliaga-Alcalde, M. Soler, L. Echegoyen, H. S. J. van der Zant. Phys. Chem. C 124 (2020) 2698-2704.

Morphology of TiO₂ nanoparticles as a fingerprint for the transient absorption spectra: implications for photocatalysis.

Á. Morales-García, R. Valero, F. Illas. Phys. Chem. C 124 (2020) 11819.

Predicting the effect of dopants on CO₂ adsorption in transition metal carbides: case study on TiC (001).

López, F. Viñes, M. Nolan, F. Illas. Phys. Chem. C 124 (2020) 15969.

Neutral organic radical formation by chemisorption on metal surfaces.

R. Ajayamukar, C. Moreno, I. Alcón, F. Illas, C. Rovira, J. Veciana, S. T. Bromley, A. Mugarza, M. Mas-Torrent. Phys. Chem. Lett. 11 (2020) 3897-3904.

Supported molybdenum carbide nanoparticles as hot hydrogen reservoirs for catalytic applications.

Figueras, R. A. Gutiérrez, F. Viñes, P. J. Ramírez, J. A. Rodriguez, F. Illas. Phys. Chem. Lett. 11 (2020) 8437.

Effective 1D time-dependent Schrödinger equations for 3D geometrically correlated Systems.

Pandey, X. Oriols, G. Albareda. Materials 13 (2020) 3033-3045.

Transition metal atoms encapsulated within microporous silicalite-1 zeolite: a systematic computational study.

Prats, G. Alonso, R. Sayós, P. Gamallo. Micropor. Mesopor. Mat. 308 (2020) 110462/1-8.

Calculus of variations as a basic tool for modeling of reaction paths and localization of stationary points on potential energy surfaces.

M. Bofill, W. Quapp. Mol. Phys. 118 (2020) e1667035.

Comparison of molecular recognition of trimethyllysine and trimethylthialysine by epigenetic reader proteins.

C. J. Hintzen, J. Poater, K. Kumar, A. H. K. Al Temimi, B. J. G. E. Pieters, R. S. Paton, F. M. Bickelhaupt, J. Mecinović. Molecules 25 (2020) 1918.

Breakthroughs in medicinal chemistry: new targets and mechanisms, new drugs, new hopes–6.

J. Vanden Eynde, A. A. Mangoni, J. Rautio, J. Leprince, Y.-T. Azuma, A. T. García-Sosa, C. Hulme, J. Jampilek, R. Karaman, W. Li, P. A. C. Gomes, D. Hadjipavlou-Litina, R. Capasso, A. Geronikaki, L. Cerchia, J.-M. Sabatier, R. Ragno, T. Tuccinardi, A. Trabocchi, J.-Y. Winum, F. J. Luque, K. Prokai-Tatrai, M. Spetea, M. Gütschow, I. Kosalec, C. Guillou, M. H. Vasconcelos, G. Kokotos, G. Rastelli, M. E. De Sousa, C. Manera, S. Gemma, S. Mangani, C. Siciliano, S. Galdiero, H. Liu, P. J. H. Scott, C. De Los Ríos, L. A. Agrofoglio, S.Collina, R. C. Guedes, D. Muñoz-Torrero. Molecules 25 (2020) 119.

Merging ligand-based and structure-based methods in drug discovery: an overview of combined virtual screening approaches.

Vázquez, M. López, E. Gibert, E. Herrero, F. J. Luque. Molecules 25 (2020) 4723.

B₃₆bowl-like structure as nanocarrier for sulfonamides: a theoretical study.

Kamalinahad, A. Soltanabadi, P. Gamallo. Monatsh. Chem. 151 (2020) 1785.

Structure dependency of the atomic-scale mechanisms of platinum electro-oxidation and dissolution.

Fuchs, J. Drnec, F. Calle-Vallejo, N. Stubb, D. J. S. Sandbeck, M. Ruge, S. Cherevko, D. A. Harrington, O. M. Magnussen. Nat. Catal. 3 (2020) 754.

Coordination control of a semicarbazide Schiff base ligand for spontaneous aggregation of a Ni₂Ln₂ cubane Family: influence of ligand arms and carboxylate bridges on the organization of the magnetic core.

Biswas, E. C. Sañudo, J. Cirera, D. Ray. New J. Chem. 44 (2020) 4812-4821.

From micro- to macrorealism: addressing experimental clumsiness with semi-weak measurements.

Pandey, X. Oriols, G. Albareda. New J. Phys. 22 (2020) 073047-073068.

Diabetes mellitus type 2: exploratory data analysis based on clinical reading.

Nedyalkova, S. Madurga, D. Ballabio, R. Robeva, J. Romanova, I. Kichev, A. Elenkova, V. Simeonov. Open Chem. 18 (2020) 1041-1053.

Multivariate analysis for the classification of copper-lead and copper-zinc glasses.

Dimitrov, M. Nedyalkova, S. Madurga, L. Naneva, V. Simeonov. Open Chem. 19 (2020) 1080-1085.

Probing halogen-pi versus CH-pi interactions in molecular balance.

Jian, J. Poater, P. B. White, C. J. McKenzie, F. M. Bickelhaupt, J. Mecinović. Org. Lett. 20 (2020) 7870-7873.

Investigating the character of excited states in TiO₂ nanoparticles from topological descriptors: Implications for photocatalysis.

Valero, Á. Morales-García, F. Illas. Phys. Chem. Chem. Phys. 22 (2020) 3017.

Thermal spin crossover in Fe(II) and Fe(III). Accurate spin state energetics at the solid state.

Vela, M. Fumanal, J. Cirera, J. Ribas-Ariño. Phys. Chem. Chem. Phys. 22 (2020) 4938-4945.

Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives.

Piqué, F. Illas, F. Calle-Vallejo. Phys. Chem. Chem. Phys. 22 (2020) 6797.

Boosting the activity of transition metal carbides towards methane activation by nanostructuring.

Figueras, R. A. Gutiérrez, H. Prats, F. Viñes, P. J. Ramírez, F. Illas, J. A. Rodriguez. Phys. Chem. Chem. Phys. 22 (2020) 7110.

Analysis of the electronic delocalization in some isoelectronic analogues of B₁₂doped with beryllium and/or carbon.

Islas, D. Inostroza, D. Arias-Olivares, B. Zúñiga-Gutiérrez, J. Poater, M. Solà. Phys. Chem. Chem. Phys. 22 (2020) 12245-12259.

Non-adiabatic quantum dynamics of the electronic quenching OH(A²S ⁺) + Kr.

Gamallo, A. Zanchet, F. J. Aoiz, C. Petrongolo. Phys. Chem. Chem. Phys. 22 (2020) 17091-17105.

Bulk (in)stability as a possible source of surface reconstruction.

Figueras, A. Jurado, Á. Morales-García, F. Viñes, F. Illas. Phys. Chem. Chem. Phys. 34 (2020) 19249.

Quantum equilibration of the double-proton transfer in a model system porphine.

Albareda, A. Riera, M. González, J.M. Bofill, I. de P. R. Moreira, R. Valero, I. Tavernelli. Phys. Chem. Chem. Phys. 22 (2020) 22332-22341.

Limitations of the equivalent core model for understanding core-level spectroscopies.

S. Bagus, C. Sousa, F. Illas. Phys. Chem. Chem. Phys. 22 (2020) 22617.

Structural, electronic, and magnetic properties of Ni nanoparticles supported on the TiC(001) surface.

Lozano-Reis, R. Sayós, J. A. Rodriguez, F. Illas. Phys. Chem. Chem. Phys. 22 (2020) 26145.

Preferential location of zirconium dopants in cerium dioxide nanoparticles and effects of doping on their reducibility: a DFT study.

Z. Koleva, H. A. Aleksandrov, K. M. Neyman, G. N. Vayssilov. Phys. Chem. Chem. Phys. 22 (2020) 26568-26582.

Weak localization competes with the quantum oscillations in a natural electronic superlattice: the case of Na₅(PO₂)₄(WO₃)₂₀.

K. Kolincio, O. Pérez, E. Canadell, P Alemany, E. Duverger-Nédellec, A. Minelli, A. Bosak, A. Pautrat. Phys. Rev. B. 101 (2020) 161117(R).

MXenes atomic layer stacking phase transitions and their chemical activity.

D. Gouveia, F. Viñes, F. Illas, J. R. B. Gomes. Phys. Rev. Mater. 4 (2020) 54003.

Comprehensive analysis of the influence of dispersion on group-14 rutile-type solids.

Á. Morales-García, F. Illas. Phys. Rev. Mater. 4 (2020) 73601.

Quantum Zermelo problem for general energy resource bounds.

M. Bofill, A. Sanz, G. Albareda, I. de P.R. Moreira, W. Quapp. Phys. Rev. Res. 2 (2020) 033492-033502.

Assessing Cu₂L₂X₄ dimeric moieties as ferromagnetic building blocks in double halide-bridged polymers (X = Cl−, Br− and L = benzamide). An experimental and computational study.

Coetze, M. M. Turnbull, C. P. Landee, J. J. Novoa, M. Deumal, S. Vela, M. Rademeyer. Polyhedron 185 (2020) 114603.

Crystallization induced enhanced emission in two new Zn(II) and Cd(II) supramolecular coordination complexes with the 1-(3,4-Dimethylphenyl)-5-Methyl-1H-1,2,3-Triazole-4-carboxylate ligand.

Narea, J. Cisterna, A. Cárdenas, P. Amo-Ochoa, F. Zamora, C. Climent, P. Alemany, S. Conejeros, J. Llanos, I. Brito. Polymers 12 (2020) 1756.

Effect of pH on the supramolecular structure of helicobacter pylori urease by molecular dynamics simulations.

L. Barazorda-Ccahuana, B. Gómez, F. Mas, S. Madurga. Polymers 12 (2020) 2713.

Effect of nanoparticles in molten salts – MD simulations and experimental study.

Svobodova-Sedlackova, C. Barreneche, G. Alonso, A. I. Fernández, P. Gamallo. Renew. Energy 152 (2020) 208.

Single molecule magnets of cobalt and zinc homo- and heterometallic coordination polymers prepared by a one-step synthetic procedure.

Portolés-Gil, S. Gómez-Coca, O. Vallcorba, G. Marbán, N. Aliaga-Alcalde, A. López-Periago, J. A. Ayllón, C. Domingo. RSC Adv. 10 (2020) 45090-45104.

Structural, electronic and ferroelectric properties of Zn₇₅M_6.25O (M = Sr, Ba): first-principles calculations.

Hmok, E. Martínez-Aguilar, J. Ribas-Ariño, J. M. Siqueiros Beltrones. Scr. Mater. 187 (2020) 8-12.

Surface structural dynamics in bimetallic PtNi alloy catalyst under simulated operational conditions.

Khalakhan, L. Vega, M. Vorokhta, T. Skála, F. Viñes, Y. V. Yakovlev, K. M. Neyman, I. Matolínová. Elettra Highlights 2019-2020, p.118-119 (Trieste, Italy) 2020. www.elettra.eu/science/highlights.html

Magnetically and chemically propelled nanowire-based swimmers.

Puigmartí-Luis, E. Pellicer, B. Jang, G. Chatzipirpiridis, S. Sevim, X.-Z. Chen, B. J. Nelson, S. Pané. Magnetic Nano- and Microwires (Second Edition); Vázquez, M., Ed.; Woodhead Publishing Series in Electronic and Optical Materials 2020.

Fractal Dimension (FD).

M. Blanco, S. Madurga, A. Isvoran, L. Pitulice, F. Mas. New Frontiers in Nanochemistry. Concepts, Theories, and Trends, vol. 1, cap. 16, p. 171-186 (series: Structural Nanochemistry) edited by M. V. Putz (Apple Academic Press, EUA) 2020.

Fractal Kinetics (FK).

Mas, L. Pitulice, S. Madurga, J. L. Garcés, E. Vilaseca, A. Isvoran. New Frontiers in Nanochemistry. Concepts, Theories, and Trends, vol. 1, cap. 17, p. 187-199 (series: Structural Nanochemistry) edited by M. V. Putz (Apple Academic Press, USA) 2020.

Macromolecular Crowding (MC).

Isvoran, L. Pitulice, E. Vilaseca, I. Pastor, S. Madurga, F. Mas. New Frontiers in Nanochemistry. Concepts, Theories, and Trends, vol. 3, cap. 20, p. 307-317 (series: Sustainable Nanochemistry) edited by M. V. Putz (Apple Academic Press, USA) 2020.

Bohmian Approaches to Non-Adiabatic Molecular Dynamics.

Albareda, I. Tavernelli. Quantum Chemistry and Dynamics of Excited States: Methods and Applications edited by Leticia González, Roland Lindh (John Wiley & Sons, Ltd. , USA) 2020