Publications 2018
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.
Biogas upgrading by transition metal carbides.
C. Kunkel, F. Viñes, F. Illas. ACS Appl. Energy Mater. 1 (2018) 43-47.
Alkali metal cation effects in structuring Pt, Rh, and Au surfaces through cathodic corrosion.
T. J. P. Hersbach, I. T. McCrum, D. Anastasiadou, R. Wever, F. Calle-Vallejo, M. T. M. Koper.ACS Appl. Mater. Interfaces 10 (2018) 39363-39379.
QM/MM studies into the H 2O2-dependent activity of lytic polysaccharide monooxygenases: evidence for the formation of a caged hydroxyl radical intermediate.
B. Wang, E. M. Johnston, P. Li, S. Shaik, G. J. Davies, P. H. Walton, C. Rovira. ACS Catal. 8 (2018) 346–1351.
Can an alcohol act as an acid/base catalyst in water solution? An experimental and theoretical study of imidazole catalysis of the aqueous Morita–Baylis–Hillman reaction.
L. Raich, H. Santos, J. C Gomes, M. T. Rodrigues, R. Galaverna, M. N. Eberlin, F. Coelho, C. Rovira, A. Moyano. ACS Catal. 8 (2018) 1703–1714. editorially selected as Hot Paper.
Structural and mechanistic insights into the catalytic domain-mediated short-range glycosylation preferences of GalNAc-T4.
M. de las Rivas, E. J. P. Daniel, H. Coelho, E. Lira-Navarrete, L. Raich, I. Compañón, A. Diniz, L. Lagartera, J. Jiménez-Barbero, H. Clausen, C. Rovira, F. Marcelo, F. Corzana, T. A. Gerken, R. Hurtado-Guerrero. ACS Centr. Sci. 4 (2018) 1274-1290.
The molecular mechanism of substrate recognition and catalysis of the membrane acyltransferase PatA from mycobacteria.
M. Tersa, L. Raich, D. Albesa-Jové, B. Trastoy, J. Prandi, M. Gilleron, C. Rovira, M. E. Guerin. ACS Chem. Biol. 13 (2018) 131-140.
Computational comparison of late transition metal (100) surfaces for the electrocatalytic reduction of CO to C 2 species.
S. Hanselman, M. T. M. Koper, F. Calle-Vallejo. ACS Energy Lett. 3 (2018) 1062-1067.
An unprecedented stimuli-controlled single-crystal reversible phase transition of a metal- organic framework and its application to a novel method of guest encapsulation.
F. C. Tan, A. López-Periago, M. E. Light, J. Cirera, E. Ruiz, A. Borras, F. Teixidor, C. Viñas, C. Domingo, J. G. Planas. Adv. Mater. 30 (2018) 1800726.
Double CH activation of a masked cationic bismuth amide.
B. Ritschel, J. Poater, H. Dengel, F. M. Bickelhaupt, C. Lichtenberg. Angew. Chem. Int. Ed. 57 (2018) 3825-3829.
Subsurface carbon: a general feature of noble metals.
O. Piqué, I. Koleva, F. Viñes, H. Aleksandrov, G. N. Vayssilov, F. Illas. Angew. Chem. Int. Ed. doi: 10.1002/anie.201813037
Recognition of shorter and longer trimethyllysine analogues by epigenetic reader proteins.
A. H. K. Al Temimi, R. Belle, K. Kumar, J. Poater, P. Betlem, B. J. G. E. Pieters, R. S. Paton, F. M. Bickelhaupt, J. Mecinovic. Chem. Comm. 54 (2018) 2409-2412.
Energetic evaluation of swing adsorption processes for CO2 capture in selected MOFs and zeolites: effect of impurities.
D. Bahamon, A. Díaz-Márquez, P. Gamallo, L. F. Vega. Chem. Eng. J. 342 (2018) 458-473.
Immission Assessment Inside an Industrial Ventilated Room Using CFD.
V. Plesu, A. E. Bonet-Ruiz, J. Bonet, P. Iancu, J. Llorens, L. I. Becerra. Chem. Eng. Trans. 70 (2018) 1825-1830.
Surrogate Model for Carbon Dioxide Equilibrium Absorption Using Aqueous Monoethanolamine.
V. Plesu, J. Bonet, A.E. Bonet-Ruiz, A. Chavarria, P. Iancu, J. Llorens. Chem. Eng. Trans. 70 (2018) 919-924.
A heuristic for extractive agent flow rate in extractive distillation.
V. Plesu, S. Cantero, A. E. Bonet-Ruiz, J. Bonet, P. Iancu, J. Llorens. Chem. Eng. Trans.70 (2018) 1849-1854.
Effect of second-order spin-orbit coupling on the interaction between spin states in spin- crossover systems.
C. Sousa, A. Domingo, C. de Graaf. Chem. Eur. J. 24 (2018) 5146-5152.
Theory uncovers the role of the methionine −tyrosine−tryptophan radical adduct in the catalase reaction of KatGs: O2 release mediated by proton-coupled electron transfer.
B. Wang, I. Fita, C. Rovira. Chem. Eur. J. 24 (2018) 5388-5395.
Computational sudy of the aza-Michael addition of the flavonoid (+)-taxifolin in inhibition of β-amyloid fibril aggregation.
T. Ginex, M. Trius, F. J. Luque. Chem. Eur. J. 24 (2018) 5813-5824.
A pseudo-octahedral Cobalt(II) complex with bispyrazolylpyridine ligands acting as a zero-field single-molecule magnet with easy axis anisotropy.
L. Rigamonti, N. Bridonneau, G. Poneti, L. Tesi, L. Sorace, D. Pinkowicz, J. Jover, E. Ruiz, R. Sessoli, A. Cornia. Chem. Eur. J. 24 (2018) 8857-8868.
Boosting self-assembly diversity in the solid-state by chiral/non-chiral Zn II-porphyrin crystallization.
W. J. Qian, A. González-Campo, A. Pérez-Rodríguez, S. Rodríguez-Hermida, I. Imaz, K. Wurst, D. Maspoch, E. Ruiz, C. Ocal, E. Barrena, D. B. Amabilino, N. Aliaga-Alcalde. Chem. Eur. J. 24 (2018) 12950-12960.
Multiple multicomponent reactions: unexplored substrates, selective processes and versatile chemotypes in biomedicine.
O. Ghashghaei, S. Caputo, M. Sintes, M. Revés, N. Kielland, C. Estarellas, F. J. Luque, A. Aviñó, R. Eritja, A. Serna-Gallego, J. A. Marrugal-Lorenzo, J. Pachón, J. Sánchez- Céspedes, R. Treadwell, F. de Moliner, M. Vendrell, R. Lavilla. Chem. Eur. J. 24 (2018) 14513-14521.
Oxazoline or oxazolinium ion? the protonation state and conformation of the reaction intermediate of chitinase enzymes revisited.
J. Coines, M. Alfonso-Prieto, X. Biarnés, A. Planas, C. Rovira. Chem. Eur. J. 24 (2018) 19258-19265.
Deactivation of excited states in transitionmetal complexes: insight from computational chemistry.
C. Sousa, M. Alías, A. Domingo, C. de Graaf. Chem. Eur. J. (2018) doi: 10.1002/chem.201801990.
Mechanical tuning of through –molecule conductance in a conjugated calix [4] pyrrole.
D. Stefani, M. Perrin, C. Gutiérrez-Cerón, A. C. Aragonès, J. Labra-Muñoz, R. D. C. Carrasco, Y. Matsushita, Z. Futera, J. Labuta, T. H. Ngo, K. Ariga, I. Díez-Pérez, H. S. J. van der Zant, D. Dulić, J. P. Hill. ChemistrySelect 3 (2018) 6473-6478.
A global optimisation study of the low-lying isomers of the alumina octomer (Al 2O3)8.
D. Gobrecht, L. Decin, S. Cristallo, S. T.Bromley. Chem. Phys. Lett. 711 (2018) 138-147.
Taming a monomeric Cu(η6-C6H6)+ complex with silylene.
N. Parvin, S. Pal, J. Echeverria, S. Alvarez, S. Khan. Chem. Sci. 9 (2018) 4333-4337
Electric-field induced bistability in single-molecule conductance measurements for boron coordinated curcuminoid compounds.
I. J. Olavarria-Contreras, A. Etcheverry-Berrios, W. J. Qian, C. Gutierrez-Ceron, A. Campos-Olguin, E. C. Sanudo, D. Dulic, E. Ruiz, N. Aliaga-Alcalde, M. Soler, H. S. J. van der Zant. Chem. Sci. 9 (2018) 6988-6996.
Harnessing electrostatic catalysis in single molecule, electrochemical and chemical systems: a rapidly growing experimental tool box.
S. Ciampi, N. Darwish, H. M. Aitken, I. Díez-Pérez, M. L. Coote. Chem. Soc. Rev. 47 (2018) 5146-5164.
Enabling generalized coordination numbers to describe strain effects.
F. Calle-Vallejo, A. S. Bandarenka. ChemSusChem 11 (2018) 1824-1828.
Two-dimensional silicon carbide structure under uniaxial strains, electronic and bonding analysis.
S. Belarouci, T. Ouahrani, N. Benabdallah, Á. Morales-García, I. Belabbas. Comput. Mater. Sci. 151 (2018) 288-295.
(BEDT-TTF)2Cu2(CN)3 spin líquid: beyong the average structure.
P. Foury-Leylekian, V. Ilakovac, V. Balédent, P. Fertey, A. Arakcheeva, O. Milat, D. Petermann, G. Guillier, K. Miyagawa, K. Kanoda, P. Alemany, E. Canadell, S. Tomic, J. P. Pouget. Crystals 8 (2018) 158.
Indirect effect of hydrogen bonds on the magnetic coupling on Mn(III) dinuclear compounds.
J. M. Pagès, L. Escriche-Tur, M. Font-Bardia, G. Aullón, M. Corbella. Cryst. Eng. Comm. 20 (2018) 6629-6639.
Noncovalent interactions in succinic and maleic anhydride derivatives.
J. Echeverria. Cryst. Growth Des. 18 (2018) 506-512.
Does the breaking of adsorption-energy scaling relations guarantee enhanced electrocatalysis?
N. Govindarajan, J. M. García-Lastra, E. J. Meijer, F. Calle-Vallejo. Curr. Opin. Electrochem. 8 (2018) 110-117.
A brief review of the computational modeling of CO2 electroreduction on Cu electrodes. A. Rendón-Calle, S. Builes, F. Calle-Vallejo. Curr. Opin. Electrochem. 9 (2018) 158-165.
Slow relaxation of magnetization in a bis-mer-tridentate octahedral Co(II) complex.
D. Sertphon, K. S. Murray, W. Phonsri, J. Jover, E. Ruiz, S. G. Telfer, A. Alkas, P. Harding, D. J. Harding. Dalton Trans. 47 (2018) 859-867.
A 2D rhomboidal system of Mn(II) [Mn(3-MeC6H4COO)2(H2O)2]n with spin canting: rationalization of the magnetic exchange.
B. García-Cirera, R. Costa, I. De P. R. Moreira, M. Font-Bardia, M. Corbella. Dalton Trans. 47 (2018) 3717-3724.
Evaluation of novel platinum(II) based AIE compound-encapsulated mesoporous silica nanoparticles for cancer theranostic application.
S. Saleem Pasha, L. Fageria, C. Climent, N. P. Rath, P. Alemany, R. Chowdhury, A. Roy, I. R. Laskar. Dalton Trans. 47 (2018) 4613-4624.
Easily reduced bis-pincer (NS2)2molybdenum(IV) to (NHS2)2Mo(II) by alcohols vs. redox- inert (NS2)(NHS2)iron(III) complexes.
E. Robles-Marin, A. Mondragón, P. R. Martínez-Alanis, G. Aullón, M. Flores-Alamo, I. Castillo. Dalton Trans. 47 (2018) 10932-10940.
Pre-selection and assessment of green organic solvents by clustering chemometric tools.
M. Tobiszewski, M. Nedyalkova, S. Madurga, F. Pena-Pereira, J. Namienik, V. Simeonov. Ecotox. Environ. Safe. 147 (2018) 292-298.
Interconversions of nitrogen-containing species on Pt(100) and Pt(111) electrodes in acidic solutions containing nitrate.
I. Katsounaros, M. C. Figueiredo, X. Chen, F. Calle-Vallejo, M. T. M. Koper. Electrochim. Acta. 271 (2018) 77-83.
H-mediated magnetic interactions between layers in a 2D MnII-dicyanamide polymer: neutron diffraction, DFT, and quantum Monte Carlo calculations.
B. Gillon, A. Hammerschmied, A. Gukasov, A. Cousson, T. Cauchy, E. Ruiz, J. A. Schlueter, J. L. Manson. Eur. J. Inorg. Chem. (2018) 278-288.
Antiferromagnetic interactions in Copper(II) μ-oxalato dinuclear complexes: the role of the counterion.
M. Julve, A. Gleizes, L. M. Chamoreau, E. Ruiz, M. Verdaguer. Eur. J. Inorg. Chem. (2018) 509-516.
Substituted tetrahydroisoquinolines: synthesis, characterization, antitumor activity and other biological properties.
S. Capilla, R. Soucek, L. Grau, M. Romero, J. Rubio-Martínez, D. H. Caignard, M. D. Pujol. Eur. J. Med. Chem. 145 (2018) 51-63.
First homology model of plasmodium falciparum glucose-6-phosphate dehydrogenase: discovery of selective substrate analog-based inhibitors as novel antimalarial agents.
N. Alencar, I. Sola, M. Linares, J. Juárez-Jiménez, C. Pont, A. Viayna, D. Vílchez, C. Sampedro, P. Abad, S. Pérez-Benavente, J. Lameira, J. M. Bautista, D. Muñoz-Torrero, F. J. Luque. Eur. J. Med. Chem. 146 (2018) 108-122.
Aromaticity determines the relative stability of kinked vs. straight topologies in polycyclic aromatic hydrocarbons.
J. Poater, M. Duran, M. Solà. Front. Chem. 6(2018) 561. A multistep docking and scoring protocol for congeneric series: implementation on kinase DFG-out type II inhibidors.
J. M. Granadino-Roldán, A. Garzón, P. Gomez-Gutierrez, I. Pasamontes-Funez, M. S.Tomas, J. Rubio-Martinez.Future Med. Chem. 10 (2018) 297-318.
Electronic and steric control of the spin-crossover behavior in (CpR)2Mn manganocenes.
J. Cirera, E. Ruiz. Inorg. Chem. 57 (2018) 702-709.
Designing a Dy2 single-molecule magnet with two well differentiated relaxation processes by using a nonsymmetric bisbidentate bipyrimidine-N-oxide ligand: a comparison with mononuclear counterparts.
F. Diaz-Ortega, J. M. Herrera, D. Aravena, E. Ruiz, T. Gupta, G. Rajaraman, H. Nojiri, E. Colacio. Inorg. Chem. 57 (2018) 6362-6375.
Effect of heteroatoms on field-induced slow magnetic relaxation of mononuclear FeIII(S=5/2) Ions within polyoxometalates.
T. Minato, D. Aravena, E. Ruiz, K. Yamaguchi, N. Mizuno, K. Suzuki. Inorg. Chem. 57 (2018) 6957-6964.
Covalent and ionic capacity of MOFs to sorb small gas molecules.
J. Poater, M. Gimferrer, A. Poater. Inorg. Chem. 57 (2018) 6981-6990.
Kineticomechanistic study of the redox pH cycling processes occurring on a robust water- soluble cyanido-bridged mixed-valence {CoIII/FeII}2 square.
L. Alcázar, P. V. Bernhardt, M. Ferrer, M. Font-Bardia, A. Gallen, J. Jover, M. Martínez, J. Peters, T. J. Zerk. Inorg. Chem. 57 (2018) 8465-8475.
Element-selective molecular charge transport characteristics of binuclear copper(II)- lanthanide(III) complexes.
S. Schmitz, A. Kovalchuk, A. Martín-Rodríguez, J. van Leusen, N. V. Izarova, S. D. M. Bourone, Y. Ai, E. Ruiz, R. C. Chiechi, P. Kogerler, K. Y. Monakhov.Inorg. Chem. 57 (2018) 9274-9285.
Mononuclear lanthanide complexes with 18-crown-6 ether: synthesis, characterization, magnetic properties, and theoretical studies.
L. Maxwell, M. Amoza, E. Ruiz. Inorg. Chem. 57 (2018) 13225-13234.
Benchmarking density functional methods for calculation of state energies of first row spin-crossover molecules.
J. Cirera, M. Via-Nadal, E. Ruiz. Inorg. Chem.57 (2018) 14097-14105.
Zero- and mono-coordinate transition metals in crystal structures: a box full of surprises.
S. Alvarez. Inorg. Chim. Acta 470 (2018) 74-81.
General concepts, assumptions, drawbacks and misuses in kinetic Monte Carlo and microkinetic modelling simulations applied to computational heterogeneous catalysis.
H. Prats, F. Illas, R. Sayós. Int. J. Quantum Chem. 118 (2018) e25518.
Mechanochemistry on the Müller-Brown surface.
W. Quapp, J. M. Bofill. Int. J. Quantum Chem. 118 (2018) e25522.
Toward a theory of mechanochemistry: simple models from the very beginnings.
W. Quapp, J.M. Bofill, J. Ribas-Arino. Int. J. Quantum Chem. 118 (2018) e25775.
Three-body molecular states of the LiH2+ system in the Born-Oppenheimer approximation.
E. J. Randazzo, A. Aguilar-Navarro. Int. J. Quantum Chem. 118 (2018) e25611.
Control over near-ballistic electron transport through formation of parallel pathways in a single-molecule wire.
A. C Aragonès, N. Darwish, S. Ciampi, L. Jiang, R. Roesch, E. Ruiz, C. A. Nijhuis, I. Díez-Pérez. J. Am. Chem. Soc. 141 (2018) 240-250.
Conducting anilate-based mixed-vpero alence Fe(II)Fe(III) coordination polymer: small- polaron hopping model for oxalate-type Fe(II)Fe(III) 2D networks.
S. Sahadevan, A. Abhervé, N. Monni, C. Sáenz de Pipaón, J. R. Galan-Mascaros, J. Waerenborgh, B. Vieira, P. Auban-Senzier, S. Pillet, E. Bendeif, P. Alemany, E. Canadell, M.L. Mercuri, N. Avarvari. J. Am. Chem. Soc. 140 (2018) 12611-12621.
Molecular-scale ligand effects in small gold-thiolate nanoclusters.
D. M. Chevrier, L. Raich, C. Rovira, A. Das, Z. Luo, Q. Yao, A. Chatt, J. Xie, R. Jin, J. Akola, P. Zhang. J. Am. Chem. Soc. 140 (2018) 15430-15436.
On the mechanism of the electrochemical conversion of ammonia to dinitrogen on Pt(100) in alkaline environment.
I. Katsounaros, M. C. Figueiredo, X. Chen, F. Calle-Vallejo, H. Li, A. A. Gewirth, N. M. Markovic, M. T. M. Koper. J. Catal. 359 (2018) 82-91.
Thermal stability of globins: implications of flexibility and heme coordination studied by molecular dynamics simulations.
L. Julió Plana, A. Nadra, D. Estrin, F. J. Luque, L. Capece. J. Chem. Inf. Model. 59 (2018) 441-452.
Development and validation of molecular overlays derived from 3D hydrophobic similarity with PharmScreen.
J. Vázquez, A. Deplano, A. Herrero, T. Ginex, E. Gibert, O. Rabal, J. Oyarzabal, E. Herrero, F. J. Luque. J. Chem. Inf. Model. 24 (2018) 1596-1609.
Jacob’s ladder as sketched by Escher: assessing the performance of broadly-used density functionals on transition metal surface properties.
L. Vega, J. Ruvireta, F. Viñes, F. Illas. J. Chem. Theory Comput. 14 (2018) 395-403.
Assessing GW approaches for predicting core level binding energies.
M. J. Van Setten, R. Costa, F. Viñes, F. Illas. J. Chem. Theory Comput., 14 (2018) 877-883.
Density-dependent formulation of dispersion−repulsion interactions in hybrid multiscale quantum/molecular mechanics (QM/MM) models.
C. Curutchet, L. Cupellini, J. Kongsted, S. Corni, L. Frediani, A. H. Steindal, C. A. Guido, G. Scalmani, B. Mennucci. J. Chem. Theory Comput. 14 (2018) 1671-1681.
Theoretical modeling of electronic excitations of gas-phase and solvated TiO2 nanoclusters and nanoparticles of interest in photocatalysis.
R. Valero, Á. Morales-García, F. Illas. J. Chem. Theory Comput. 14 (2018) 4391-4404.
Electronic and structural properties of Lin@Be2B8 (n=1-14) and Lin@Be2B36 (n=1-21) nanoflakes shed light on possible anode materials for Li based batteries.
M. Goodarzi, F. Nazari, F. Illas. J. Comput. Chem. 39 (2018) 1795-1805.
Rational design of near-infrared absorbing organic dyes: controlling the HOMO-LUMO gap using quantitative molecular orbital theory.
A. K. Narsaria, J. Poater, C. Fonseca-Guerra, A. W. Ehlers, K. Lammertsma, F. M. Bickelhaupt. J. Comput. Chem. 39 (2018) 2690-2696.
Shapes of undecanuclear clusters and undecacoordinated metal complexes.
S. Alvarez. J. Coord. Chem. 71 (2018) 590-600.
CO2 abatement by two-dimensional MXene carbides.
Á. Morales-García, A. Fernández-Fernández, F. Viñes, F. Illas. J. Mater. Chem. A 6 (2018) 3381-3385.
Pressure-induced chemistry for the 2D to 3D transformation of zeolites.
M. Mazur, Á. M. Arévalo-López, P. S. Wheatley, G. P. Bignami, S. E. Ashbrook, Á. Morales-García, P. Nachtigall, J. P. Attfield, J. Cejka, R. E. Morris. J. Mater. Chem. A 6 (2018) 5255-5259.
Visible and near-infrared organic photosensitizers comprising isoindigo derivatives as chromophores: synthesis, optoelectronic properties and factors limiting their efficiency in dye solar cells.
C. Aumaitre, C. Rodríguez-Seco, J. Jover, O. Bardagot, F. Caffy, Y. Kervella, N. López, E. Palomares, R. Demadrille. J. Mater. Chem. A 6 (2018) 10074-10084.
Influence of texture on the electrical properties of Al-doped ZnO films prepared by ultrasonic spray pyrolysis.
J. A. Barón-Miranda, O. Calzadilla, S. San-Juan-Hernández, I. Diez-Pérez, J. Díaz, F. Sanz, F. F. Chále-Lara, F. J. Espinosa-Faller, F. Caballero-Briones. J. Mater. Sci-Mater. El. 29 (2018) 2016-2025.
Aniline-based inhibitors of influenza H1N1 virus acting on hemagglutinin-mediated fusion.
R. Leiva, M. Barniol-Xicota, S. Codony, T. Ginex, E. Vanderlinden, M. Montes, M. Caffrey, F. J. Luque, L. Naesens, S. Vázquez. J. Med. Chem. 61 (2018) 98-118.
Redesigning the coumarin scaffold into small bright fluorophores with far-red to NIR emission and large Stokes’ shifts useful for cell imaging.
A. Gandioso, R. Bresolí-Obach, A. Nin-Hill, M. Bosch, M. Palau, A. Galindo, S. Contreras, C. Rovira, S. Nonell, V. Marchán. J. Org. Chem. 3 (2018) 1185-1195.
Generation and reactions of an octacyclic hindered pyramidalized alkene.
T. Ginex, P. Camps, D. Lozano, C. Barbaraci, M. Font-Bardia, F. J. Luque, C. Estarellas. J. Org. Chem. 83 (2018) 5420-5430.
A definition of the magnetic transition temperature using valence bond theory.
J. Jornet-Somoza, M. Deumal, J. Borge, M. A. Robb. J. Phys. Chem. A 122 (2018) 2168-2177.
Post-B3LYP functionals do not improve the description of magnetic coupling in Cu(II) dinuclear complexes.
R. Costa, D. Reta, I. De P. R. Moreira, F. Illas. J. Phys. Chem. A 122 (2018) 3423-3432.
Matildite contact with media: first-principles study of AgBiS2 surfaces and nanoparticle morphology.
F. Viñes, G. Konstantatos, F. Illas. J. Phys. Chem. B 122 (2018) 521-526.
DFT-based adsorption isotherms for pure and flue gas mixtures on Mg-MOF-74. Application in CO2 capture swing adsorption processes.
G. Alonso, D. Bahamon, F. Keshavarz, X. Giménez, P. Gamallo, R. Sayós. J. Phys. Chem. C 122 (2018) 3945-3957.
Properties of single oxygen vacancies on a realistic (TiO2)84 nanoparticle: a challenge for density functionals.
Á. Morales-García, O. Lamiel-García, R. Valero, F. Illas. J. Phys. Chem. C 122 (2018) 2413-2421.
Understanding W doping in wurtzite ZnO.
F. Viñes, A. Iglesias-Juez, M. Fernández-García, F. Illas. J. Phys. Chem. C 122 (2018) 19082-19089.
Assessing the performance of Cobalt-phthalocyanine nanoflakes as molecular catalysts for Li-promoted oxalate formation in Li-CO2 -oxalate batteries.
M. Goodarzi, F. Nazari, F. Illas. J. Phys. Chem. C 122 (2018) 25776-25784.
Diversity of adsorbed hydrogen on the TiC(001) surface at high coverages.
P. J. Ramirez, S. T. Bromley, F. Illas, F. Viñes, J. A Rodríguez. J. Phys. Chem. C 122 (2018) 28013-28020.
Combining theory and experiment for multitechnique characterization of activated CO2 on transition metal carbide (001) surfaces.
C. Kunkel. F. Viñes, P. J. Ramírez, J. A. Rodriguez, F. Illas. J. Phys. Chem. C (2018) doi: 10.1021/acs.jpcc.7b12227
Surface activity of early transition metal oxycarbides: CO2 adsorption case study.
C. Kunkel. F. Viñes, F. Illas. J. Phys. Chem. C (2018) doi: 10.1021/acs.jpcc.8b11942
Oxygen reduction reaction: rapid prediction of mass activity of nanostructured platinum electrcatalysts.
M. Rück, A. Bandarenka, F. Calle-Vallejo, A. Gagliardi. J. Phys. Chem. Lett. 9 (2018) 4463-4468.
Electronic, bonding, linear, and nonlinear optical properties of Na2MGe2Q6 (M=Cd, Zn, Hg; Q=S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 two metal-mixed chalcogenide compounds. R. Mahiaoui, T. Ouahrani, A. Chikhaoui, Á. Morales-García, A. H. Reshak. J. Phys. Chem. Solids 119 (2018) 220-227.
Role of lattice oxygen content and Ni geometry in the oxygen evolution activity of the Ba- Ni-O system.
M. Retuerto, F. Calle-Vallejo, L. Pascual, P. Ferrer, Á. García, J. Torrero, D. Gianolio, J. L. G. Fierro, M. A. Peña, J. A. Alonso, S. Rojas. J. Power Sources 404 (2018) 56-63.
Donor-anion interactions in quarter-filled low-dimensional organic conductors.
J. P. Pouget, P. Alemany, E. Canadell. Mater. Horiz. 5 (2018) 590-640.
Breakthroughs in medicinal chemistry: new targets and mechanisms, new drugs, new hopes-2.
D. Muñoz-Torrero, A. A. Mangoni, H. Liu, C. Hulme, J. Rautio, R. Karaman, M. E. de Sousa, K. Prokai-Tatrai, J.-M. Sabatier, C. Siciliano, F. J. Luque, G. Kokotos, R. Ragno, S. Collina, C. Guillou, M. Gütschow, L. A. Agrofolio. Molecules 65 (2018) 1-9.
Newton trajectories for the tilted Frenkel–Kontorova model.
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Structure, magnetic properties and DFT calculations of azido-copper(II) complexes with different azido-bonding, nuclearity and dimensionality.
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Quantum-mechanical simulations of pressure effects on MgIn2S4 polymorphs.
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On the H2 interaction on transition metal adatoms supported on graphene: a systematic density functional theory.
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On the prediction of core level binding energies in molecules, surfaces and solids.
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Reliable and computationally affordable prediction of the energy gap of (TiO2)n (10 ≤ n ≤ 563) nanoparticles from density functional theory.
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How abasic sites impact hole transfer dynamics in GC-rich DNA sequences.
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Exploring potential energy surfaces with gentlest ascent dynamics in combination with the shrinking dimer method and Newtonian dynamics.
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Pt-CeO2 catalysts for fuel cell applications: from surface science to electrochemistry.
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On the use of quantum mechanical solvation continuum models in drug design: IEF/PCM-MST hydrophobic descriptors in 3D-QSAR analysis of AMPA inhibitors.
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QM/MM studies into the H 2O2-dependent activity of lytic polysaccharide monooxygenases: evidence for the formation of a caged hydroxyl radical intermediate.
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Can an alcohol act as an acid/base catalyst in water solution? An experimental and theoretical study of imidazole catalysis of the aqueous Morita–Baylis–Hillman reaction.
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An unprecedented stimuli-controlled single-crystal reversible phase transition of a metal- organic framework and its application to a novel method of guest encapsulation.
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Immission Assessment Inside an Industrial Ventilated Room Using CFD.
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A pseudo-octahedral Cobalt(II) complex with bispyrazolylpyridine ligands acting as a zero-field single-molecule magnet with easy axis anisotropy.
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Oxazoline or oxazolinium ion? the protonation state and conformation of the reaction intermediate of chitinase enzymes revisited.
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Harnessing electrostatic catalysis in single molecule, electrochemical and chemical systems: a rapidly growing experimental tool box.
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Enabling generalized coordination numbers to describe strain effects.
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Evaluation of novel platinum(II) based AIE compound-encapsulated mesoporous silica nanoparticles for cancer theranostic application.
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Pre-selection and assessment of green organic solvents by clustering chemometric tools.
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First homology model of plasmodium falciparum glucose-6-phosphate dehydrogenase: discovery of selective substrate analog-based inhibitors as novel antimalarial agents.
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A multistep docking and scoring protocol for congeneric series: implementation on kinase DFG-out type II inhibidors.
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Designing a Dy2 single-molecule magnet with two well differentiated relaxation processes by using a nonsymmetric bisbidentate bipyrimidine-N-oxide ligand: a comparison with mononuclear counterparts.
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