Home | Publications

Publications 2019

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.


La1.5Sr0.5NiMn0.5Ru0.5O6 double perovskite with enhanced ORR/OER bifunctional catalytic activity.

M. Retuerto, F. Calle-Vallejo, L. Pascual, G. Lumbeeck, M. Fernández-Díaz, M. Croft, J.Gopalakrishnan, M. A. Peña, J. Hadermann, M. Greenblatt, S. Rojas. ACS Appl. Mater. Inter. 11 (2019) 21454-21464.

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

B. Wang, P. H. Walton, C. Rovira. ACS Catal. 9 (2019) 4958-4969.

Adsorption preference determines segregation direction: a shortcut to more realistic surface models of alloy catalysts.

S. Liu, Z.-J. Zhao, C. Yang, S. Zha, K. M. Neyman, F. Studt, J. Gong. ACS Catal. 9 (2019) 5011-5018.

Kinetic Monte Carlo simulations unveil synergic effects at work on bifunctional catalysts.

H. Prats, S. Posada-Pérez, J. A. Rodríguez, R. Sayós, F. Illas. ACS Catal. 9 (2019) 9117-9126

Outlining the scaling-based and scaling-free optimization of electrocatalysts.

N. Govindarajan, M. T. M. Koper, E. J. Meijer, F. Calle-Vallejo. ACS Catal. 9 (2019) 4218-4225.

Dynamic and functional profiling of xylan-degrading enzymes in Aspergillus secretomes using activity-based probes.

S. Schröder, C. de Boer, Casper, N. McGregor, R. Rowland, O. Moroz, E. Blagova, J. Reijngoud, M. Arentshorst, D. Osborn, M. Morant, E. Abbate, M. Stringer, K. Krogh, L. Raich, C. Rovira, J.-G. Berrin, G. van Wezel, A. Ram, B. Florea, G. A. van der Marel, J. Codée, K. Wilson, L. Wu, G. J. Davies, H. S. Overkleeft. ACS Cent. Sci. 5 (2019) 1067-1078.

What can infrared spectra tell us about the crystallinity of nanosized interstellar silicate dust grains?

L. Zamirri, A. Macia Escatllar, J. Marinoso Guiu, P. Ugliengo, S. T. Bromley. ACS Earth Space Chem. 3 (2019) 2323-2338

Structure and properties of nanosilicates with olivine (Mg2SiO4)N and pyroxene (MgSiO3)N compositions.

A. Macia Escatllar, T. Lazaukas, S. M. Woodley, S. T. Bromley. ACS Earth Space Chem. 3 (2019) 2390-2403.

Oxidative cleavage of cellobiose by lytic polysaccharide monooxygenase (LPMO)- inspired copper complexes.

A. C. Neira, P. R. Martínez-Alanis, G. Aullón, M. Flores-Alamo, P. Zerón, A. Company, J. Chen, J. B. Kasper, W. R. Browne, E. Nordlander, I. Castillo. ACS Omega 4 (2019) 10729-10740.

Subsurface carbon – a general feature of noble metals.

Piqué, I. Z. Koleva, F. Viñes, H. A. Aleksandrov, G. N. Vayssilov.Angew. Chem. Int. Ed. 58 (2019) 1744-1748

Enhanced electroreduction of carbon dioxide to methanol using zinc dendrites pulse- deposited on silver foam.

Q. H. Low, N. W. X. Loo, F. Calle-Vallejo, B. S. Yei. Angew. Chem. Int. Ed. 58 (2019) 2256-2260

The periodic table – a universal icon: its birth 150 years ago, and its popularization through literature, art and music.

S. Shaik, E. Cremades, S. Alvarez. Angew. Chem. Int. Ed. 58 (2019) 13194-13206.

Electrochemically gated long distance charge transport in photosystem.

M. López-Martínez, M. López-Ortiz, M. E. Antinori, E. Wientjes, A. Nin-Hill, C. Rovira, R. Croce, I. Díez-Pérez, P. Gorostiza. Angew. Chem. Int. Ed. 58 (2019) 13280-13284.

[UF6]2-: A molecular hexafluorido actinide(IV) complex with compensating spin and orbital magnetic moments.

S. Pedersen, K. R. Meihaus, A. Rogalev, F. Wilhelm, D. Aravena, M. Amoza, E. Ruiz,J. R. Long, J. Bendix, R. Clerac. Angew. Chem. Int. Ed. 58 (2019) 15650-15654.

A proposal for evading the measurement uncertainty in classical and quantum computing: application to a resonant tunneling diode and a Mach-Zehnder interferometer.

D. Pandey, L. Bellentani, M. Villani, G. Albareda, P. Bordone, A. Bertoni, X. Oriols. Appl. Sci. 9 (2019) 2300-2320.

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

M. Aragó, J. Moreno-Felici, S. Abás, S. Rodríguez-Arévalo, P. Hyrossová, 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 (2019) 109601.

A photoswitchable GABA receptor channel blocker.

G. Maleeva, D. Wutz, K. Rustler, A. Nin-Hill, M. Alfonso-Prieto, E. Petukhova, A. Bautista-Barrufet, A. Gomila-Juaneda, P. Scholze, F. Peiretti, C. Rovira, B. König, P. Gorostiza, P. Bregestovski. Br. J. Pharmacol. 176 (2019) 2661-2677.

Nickel-catalyzed aryl trifluoromethyl sulfides synthesis: a DFT study.

J. Jover. Catal. Sci. Technol. 9 (2019) 5962-5970.

Synthesis, characterization, solution behavior and theoretical studies of Pd(II) allyl complexes with 2-phenyl-3H-indoles as ligands.

M. Tomé, A. Grabulosa, M. Rocamora, G. Aullón, T. Calvet, M. Font-Bardía, C. López. Catalysts 10 (2019) 811.

Conformational effects of [Ni2(µ-SAr)2] cores on their electrocatalytic activity

A. Mondragón-Díaz, E. Robles-Marín, B. A. Murueta-Cruz, J. C. Aquite, P. R. Martínez- Alanis, M. Flores-Alamo, G. Aullón, L. N. Benítez, I. Castillo. Chem. Asian J. 14 (2019) 3301-3312

Slow-spin relaxation of a low-spin S = 1/2 FeIII carborane complex.

A. B. Buades, V. S. Arderiu, L. Maxwell, M. Amoza, D. Choquesillo-Lazarte, N. Aliaga- Alcalde, C. Viñas, F. Teixidor, E. Ruiz. Chem. Commun. 55 (2019) 3825-3828.

Open-shell jellium aromaticity in metal clusters.

J. Poater, M. Solà. Chem. Commun. 55 (2019) 5559-5562.

Assessing the usefulness of transition metal carbides for hydrogenation reactions.

H. Prats, J. J. Piñero, F. Viñes, S. T. Bromley, R. Sayós, F. Illas. Chem. Commun. 55 (2019) 12797-12800.

Pressure selection for non-reactive and reactive pressure-swing distillation.

A. Risco, V. Plesu, J. A. Heydenreich, J. Bonet, A. E. Bonet-Ruiz, A. Calvet, P. Iancu, J. Llorens. Chem. Eng. Process. – Process Intensification 135 (2019) 9-21

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. 

Castor oil biorefinery: conceptual process design, simulation and economic analysis

A. C. Dimian, P. Iancu, V. Plesu, A. E. Bonet-Ruiz, J. Bonet-Ruiz. Chem. Eng. Res. Des. 141 (2019) 198-219.

Hydration of cyclohexene to cyclohexanol in a hybrid reactive distillation with a side decantar.

I. Marchante, A. E. B. Ruiz, V. Plesu, J. Bonet-Ruiz, P. Iancu, J. Llorens. Chem. Eng. Trans. 76 (2019) 25-30.

Integrated reaction-separation processes sequencing and screening at early stages of design.

K. Marin, J. Bonet-Ruiz, A. E. Bonet-Ruiz, V. Plesu, P. Iancu, J. Llorens. Chem. Eng. Trans. 76 (2019) 631-636.

Deactivation of excited states in transition metal complexes: Insight from computational chemistry.

C. Sousa, M. Alías, A. Domingo, C. de Graaf. Chem. Eur. J. 25 (2019) 1152-1164.

Effects of temperature on the shape and symmetry of molecules and solids.

A. Carreras, E. Bernuz, X. Marugan, M. Llunell, P. Alemany. Chem. Eur. J. 25 (2019) 673-691.

Ammonia–borane derived BN fragments trapped on bi- and trimetallic titanium(III) systems

E. del Horno, J. Jover, M. Mena, A. Pérez-Redondo, C. Yélamos. Chem. Eur. J. 25 (2019) 7096-7100

Magnetization slow dynamics in ferrocenium complexes.

M. Ding, A. K. Hickey, M. Pink, J. Telser, D. L. Tierney, M. Amoza, M. Rouzieres, T. J. Ozumerzifon, W. A. Hoffert, M. P. Shores, E. Ruiz, R. Clerac, J. M. Smith. Chem. Eur. J. 25 (2019) 10625-10632.

IUPAC in Brussels in 1921: a historical photo.

E. Homburg, D. Fauque, P. J. T. Morris, F. Calascibetta, S. Alvarez. Chem. Int. 41 (2019) 11-15.

Computational exploration of NO single-site disproportionation on Fe-MOF-5.

J. Jover, C. K. Brozek, M. Dincă, N. López. Chem. Mater. 31 (2019) 8875-8885.

Approaching multiplet splitting in X-ray photoelectron spectra by density functional theory methods:

NO and O2 molecules as examples. C. Sousa, P. S. Bagus, F. Illas. Chem. Phys. Lett. 731 (2019) 136617

Carbon monoxide insertion at a heavy p-block element: unprecedented formation of a cationic bismuth carbamoyl.

J. Ramler, J. Poater, F. Hirsch, B. Ritschel, I. Fischer, F. M. Bickelhaupt, C. Lichtenberg. Chem. Sci. 10 (2019) 4169-4176

Revealing the nature of active sites in electrocatalysis.

B. Garlyyev, J. Fichtner, O. Piqué, O. Schneider, A. S. Bandarenka, F. Calle-Vallejo. Chem. Sci. 10 (2019) 8060-8075.

α D-Gal-cyclophellitol cyclosulfamidate is a Michaelis complex analog that stabilizes therapeutic lysosomal α – galactosidase A in Fabry disease.

M. Artola, C. Hedberg, R. J. Rowland, L. Raich, K. Kytidou, L. Wu, A. Schaaf, M. J. Ferraz, G. A. van der Marel, J. D. C. Codée, C. Rovira, J. M. F. G. Aerts, G. J. Davies, H. S. Overkleeft. Chem. Sci. 10 (2019) 9233–9243

Spectral variability in phycocyanin cryptophyte antenna complexes is controlled by changes in the α – polypeptide chains.

M. Corbella, L. Cupellini, F. Lipparini, G.D. Scholes, C. Curutchet. ChemPhotoChem 3 (2019) 945-956.

Ligand binding rate constants in heme proteins using Markov state models and molecular dynamics simulations.

M. Bringas, L. E. Lombardi, F. J. Luque, D. Estrin, L. Capece. ChemPhysChem 20 (2019) 2451-2460

Influence of van der Waals interactions on the solvation energies of adsorbates at Pt- based Eelectrocatalysts.

L. P. Granda-Marulanda, S. Builes, M. T. M. Koper, F. Calle-Vallejo. ChemPhysChem 20 (2019) 2968-2972

Using density functional calculations to elucidate atomic ordering of Pd-Rh nanoparticles at sizes relevant for catalytic applications

L. Vega, H. A. Aleksandrov, K. M. Neyman.Chinese J. Catal. 40 (2019) 1749-1757

Computational modeling of transition temperatures in spin-crossover systems.

J. Cirera, E. Ruiz. Comment. Inorg. Chem. 39 (2019) 216-241.

Theoretical justification of stable ferromagnetism in ferroelectric BiFeO3 by first-principles.

H. H’Mok, E. Martínez-Aguilar, J. Antúnez García, J. Ribas-Ariño, L. Mestres, P. Alemany, D. H. Galván, J. M. Siqueiros-Beltrones, O. RaymondHerrera. Comput. Mater. Sci. 164 (2019) 66-73.

Marvellous molecular shapes.

S. Alvarez. Compt. Rend. Chim. 22 (2019) 437-444 

Experimental and theoretical study of Pb···S and Pb···O sigma-hole interactions in the cristal structures of Pb(II) complexes.

J. D. Velásquez, G. Mahmoudi, E. Zangrando, A. V. Gurbanov, F. I. Zubkov, Y. Zorlu, A. Masoudiasl, J. Echeverría. CrystEngComm. 21 (2019) 6018-6025.

Designing of antiferromagnetically coupled mono-, di- and tri-bridged copper(II) based  catecholase models by varying “auxiliary part” of ligand and anionic co-ligand.

S. Dasgupta, P. Chakraborty, P. Kundu, H. Kara, G. Aullón, E. Zangrando, D. Das. CrystEngComm. 21 (2019) 7094-7107

Effect of the substituents on the nature and strength of lone pair-carbonyl interactions in acyl halides.

J. D. Velasquez, J. Echeverría, S. Alvarez. Cryst. Growth Des. 19 (2019) 6511-6518

Reorganization of intermolecular interactions in the polymorphic phase transition of a prototypical dithiazolyl-based bistable material.

T. Francese, F. Mota, M. Deumal, J. J. Novoa, R. W. A. Havenith, R. Broer, J. Ribas- Ariño. Cryst. Growth Des. 19 (2019) 2329−2339

Modeling catalytic reaction mechanisms in glycoside hydrolases.

J. Coines, L. Raich, C. Rovira. Curr. Opin. Chem. Biol. 53 (2019) 183-191

Single-ion magnetic anisotropy in a vacant octahedral Co(II) complex.

A. K. Mondal, J. Jover, E. Ruiz, S. Konar. Dalton Trans. 48 (2019) 25-29.

Microwave assisted synthesis of heterometallic 3d–4f M4Ln complexes.

L. Rosado Piquer, S. Dey, L. Castilla-Amorós, S. J. Teat, J. Cirera, G. Rajaraman, E. C. Sañudo. Dalton Trans. 48 (2019) 12440-12450.

Dinuclear CoIIYIII vs. tetranuclear CoII2YIII2 complexes: the effect of increasing molecular size on magnetic anisotropy and relaxationdynamics.

A. Masegosa, M. A. Palacios, E. Ruiz, S. Gómez-Coca, J. Krzystek, J. M. Moreno, E. Colacio. Dalton Trans. 48 (2019) 14873-14884.

Computational assessment on the Tolman cone angles for P-ligands.

J. Jover, J. Cirera. Dalton Trans. 48 (2019) 15036-15048.

Stochastic Schrödinger equations and conditional states: a general non-Markovian quantum electron transport simulator for THzelectronics.

D. Pandey, E. Colomés, G. Albareda, X. Oriols. Entropy 21 (2019) 1148-1172.

Trinuclear gold–carborane cluster as a host structure.

G. Aullón, A. Laguna, O. A. Filippov, J. M. Oliva-Enrich. Eur. J. Inorg. Chem. 1 (2019) 18-22.

Electronic structure of the α – (BEDT-TTF)2I3 surface by photoelectron spectroscopy.

Tisserond, N. Nilforoushan, M. Caputo, P. Alemany, E. Canadell, L. Khalil, I. Vobornik, J. Fujii, P. Das Kumar, C. Mézière, P. Batail, J.-P. Pouget, C. Pasquier, M. Marsi, M. Monteverde. Eur. Phys. J. B 92 (2019) 70.

A model for a driven Frenkel-Kontorova chain

W. Quapp, J. M. Bofill. Eur. Phys. J. B 92 (2019) 95-109

Sliding paths for series of Frenkel-Kontorova models – a contribution to the concept of 1D-superlubricity.

Quapp, J. M. Bofill Eur. Phys. J. B 92 (2019) 193-213.

Pt/CeO2 and Pt/CeSnOx catalysts for low-temperature CO oxidation prepared by plasma- arc technique.

T. Y. Kardash, E. A. Derevyannikova, E. M. Slavinskaya, A. I. Stadnichenko, V. A. Maltsev, A. V. Zaikovskii, S. A. Novopashin, A. I. Boronin, K. M. Neyman. Front. Chem. 7 (2019) 1-17.

Oxygen vacancies in oxide nanoclusters: when silica is more reducible than titania.

A. Cuko, S. T. Bromley, M. Calatayud. Front. Chem. 7 (2019) 37.

Ion-pair formation in neutral potassium-neutral pyrimidine collisions: electron transfer experiments.

M. Mendes, B. Pamplona; S. Kumar, F. Ferreira da Silva, A. Aguilar; G. García; M-C Bacchus-Montabonel, P. Limao-Vieira.Front. Chem. 7 (2019) 157.

Conformational itinerary of sucrose during hydrolysis by retaining amylosucrase.

S. Alonso-Gil, J. Coines, I. André, C. Rovira.Front. Chem. 7 (2019) 269.

Toward understanding calmodulin plasticity by molecular dynamics.

E. Garrido, M. Jaumot, N. Agell, J. M. Granadino-Roldán, J. Rubio-Martinez.Future Med. Chem. 11 (2019) 975-991.

Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies.

T. Ginex, J. Vazquez, E. Gibert, E. Herrero, F. J. Luque.Future Med. Chem. 11 (2019) 1177-1193.

Charge delocalization, oxidation states and silver mobility in the mixed silver-copper oxide AgCuO2.

A. Carreras, S. Conejeros, A. Camón, A. García, N. Casañ-Pastor, P. Alemany, E. Canadell. Inorg. Chem. 58 (2019) 7026-7035.

On the silicon-silicon bonds σ – coordinated to group 10 transition metals.

Aullón. Inorg. Chim. Acta 486 (2019) 449-457

Control over near-ballistic electron transport through formation of parallel pathways in a single-molecule wire.

A. C. Aragones, N. Darwish, S. Ciampi, L. Jiang, R. Roesch, E. Ruiz, C. A. Nijhuis, I. Diez-Perez. J. Am. Chem. Soc. 141 (2019) 240-250

Room temperature methane capture and activation by Ni clusters supported on TiC(001): effects of metal carbide interactions on the cleavage of the C-H bond.

Prats, R. A. Gutiérrez, J. J. Piñero, F. Viñes, S. T. Bromley, P. J. Ramírez, J. A. Rodríguez, F. Illas. J. Am. Chem. Soc. 141 (2019) 5303-5313

para-Selective C-H olefination of aniline derivatives via Pd/S,O-ligand catalysis.

K. Naksomboon, J. Poater, F. M. Bickelhaupt, M. A. Fernández-Ibáñez. J. Am. Chem. Soc. 141 (2019) 6719-6725.

Fenton-derived OH radicals enable the MPnS enzyme to convert 2- hydroxyethylphosphonate to methylphosphonate: insights from ab initio QM/MM MD simulations.

B. Wang, Z. Cao, C. Rovira, J. Song, S. Shaik. J. Am. Chem. Soc. 141 (2019) 9284-9291.

Calculating the partition coefficients of organic solvents in octanol/water and octanol/air.

M. Nedyalkova, S. Madurga, M. Tobiszewski, V. Simeonov. J. Chem. Inf. Model. 59 (2019) 2257-2263

Understanding the mechanism of direct activation of AMP-kinase: toward a fine allosteric tuning of the kinase activity.

E. Aledavood, G. Moraes, J. Lameira, A. Castro, F. J. Luque, C. Estarellas. J. Chem. Inf. Model. 59 (2019) 2859-2870.

Efficient preparation of TiO2 nanoparticles models using interatomic potentials.

A. Macià-Escatllar, Á. Morales-García, F. Illas, S. T. Bromley. J. Chem. Phys. 150 (2019) 214305.

Electronic properties of realistic anatase TiO2 nanoparticles from G0W0 calculations on a gaussian and plane wave scheme.

Á. Morales-García, R. Valero, F. Illas. J. Chem. Theory Comput. 15 (2019) 5024-5030.

Interplay between the gentlest ascent dynamics method and conjugate directions to locate transition states.

J. M. Bofill, J. Ribas-Ariño, R. Valero, G. Albareda, I. d. P. R. Moreira, W. Quapp. J. Chem. Theory Comput. 15 (2019) 5426-5439.

PyFrag 2019 – Automating the exploration and analysis of reaction mechanisms.

Sun, T. M. Soini, J. Poater, T. A. Hamlin, F. M. Bickelhaupt. J. Comput. Chem. 40 (2019) 2227-2233.

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

W. J. Zamora, S. Pinheiro, K. German, C. Ràfols, C. Curutchet, F. J. Luque. J. Comput. Aided Mol. Des. 34 (2019) 443-451.

Identification of dihydrofuro[3,4-d]pyrimidine derivatives as novel HIV-1 non-nucleoside reverse transcriptase inhibitors with promising antiviral activities and desirable physicochemical properties.

D. Kang, H. Zhang, Z. Wang, T. Zhao, T. Ginex, F. J. Luque, Y. Yang, G. Wu, D. Feng, F. Wei, J. Zhang, E. De Clercq, C. Pannecouque, C. H. Chen, K.-H. Lee, N. A. Murugan, T. Steitz, P. Zhan, X. Liu. J. Med. Chem. 62 (2019) 1484-1501.

Exploiting the tolerant region I of the non-nucleoside reverse transcriptase inhibitor (NNRTI) binding pocket: discovery of potent diarylpyrimidine-typed HIV-1 NNRTIs against wild-type and E138K mutant virus with significantly improved water solubility and favorable safety profiles.

Huang, W. Chen, T. Zhao, L. Tong, J. Zhenyu, X. Jiang, T. Ginex, D. Vilchez, F. J. Luque, D. Kang, P. Gao, J. Zhang, Y. Tian, D. Daelemans, E. De Clercq, C. Pannecouque, P. Zhan, X. L. Xinyong. J. Med. Chem. 62 (2019) 2083-2098.

Probing through-space polar-pi interactions in 2,6-diarylphenols

V. Bosmans, J. Poater, R. Hammink, P. Tinnemans, F. M. Bickelhaupt, J. Mecinovic. J. Org. Chem. 84 (2019) 3632-3637.

“Aggregation-induced emission’’ of transition metal compounds: design, mechanistic insights, and applications.

P. Alam, C. Climent, P. Alemany, I. R. Laskar. J. Photochem. Photobiol. C: Photochem. Rev. 41 (2019) 100317

Understanding H2 formation on hydroxylated pyroxene nanoclusters: ab initio study of the reaction energetics and kinetics

Kerkeni, M-C.Bacchus-Montabonel, X. Shan, S. T. Bromley. J. Phys. Chem. A 123 (2019) 9282-9291

Understanding competition of polyalcohol dehydration reactions in hot water.

Y-L. Chang, T. Sasaki, J. Ribas-Ariño, M. Machida, M. Shiga. J. Phys. Chem. B 123 (2019) 1662-1671

Surface activity of early transition metal oxycarbides: CO2 adsorption case study.

Kunkel, F. Viñes, F. Illas. J. Phys. Chem. C 123 (2019) 3664-3671

Affordable estimation of solvation contributions to the adsorption energies of oxygenates on metal nanoparticles.

F. Calle-Vallejo, R. de Morais, F. Illas, D. Loffreda, P. Sautet. J. Phys. Chem. C 123 (2019) 5578-5582

Combining theory and experiment for a multitechnique characterization of activated CO2 on transition metal carbide (001) surfaces.

C. Kunkel, F. Viñes, P. J. Ramírez, J. A. Rodríguez, F. Illas. J. Phys. Chem. C 123 (2019) 7567-7576.  

Pd segregation on the surface of bimetallic PdAu nanoparticles induced by low coverage of adsorbed CO

M. Mamatkulov, I. V. Yudanov, A. V. Bukhtiyarov, I. P. Prosvirin, V. I. Bukhtiyarov, K. M. Neyman. J. Phys. Chem. C 123 (2019) 8037-8046.

Correcting flaws in the assignment of nitrogen chemical environments in n-doped graphene

M. Figueras, I. Villar-Garcia, F. Viñes, C. Sousa, V. de la Peña O’Shea, F. Illas. J. Phys. Chem. C 123 (2019) 11319-11327

Approaching the quantitative description of enantioselective adsorption by the density functional means.

F. Viñes, O. Lamiel-García.J. Phys. Chem. C 123 (2019) 11714-11722

Optical properties and chemical ordering of Ag-Pt nanoalloys: a computational study.

S. Olobardi, L. Vega, A. Fortunelli, M. Stener, F. Viñes, K. M. Neyman. J. Phys. Chem. C 123 (2019) 25482-25491.

Grazynes: carbon-based two-dimensional composites with anisotropic properties.

S. Kamalinahad, F. Viñes, P. Gamallo. J. Phys. Chem. C 123 (2019) 27140-27149

Development of a structure-based pH-dependent lipophilicity scale of amino acids from continuum solvation calculations

W. J. Zamora, J. M. Campanera, F. J. Luque. J. Phys. Chem. Lett. 10 (2019) 883-889.

Modulating ligand dissociation through methyl isomerism in accessory sites: binding of retinol to cellular carriers.

C. Estarellas, S. Scaffidi, G. Saladino, F. Spyrakis, L. Franzoni, C. Galdeano, A. Bidon- Chanal, F. L. Gervasio, F. J. Luque. J. Phys. Chem. Lett. 10 (2019) 7333-7339.

Effect of charge regulation and conformational equilibria in the stretching properties of weak polyelectrolytes.

P. M. Blanco, S. Madurga, F. Mas, J. L. Garcés. Macromolecules 52 (2019) 8017-8031

The role of vibrational anharmonicity in the computational study of thermal spin  crossover.

J. Wu, C. Sousa, C. de Graaf. Magnetochemistry 5 (2019) 49.

Newton trajectories for the tilted FrenkelKontorova model.

W. Quapp, J. M. Bofill. Mol. Phys. 117 (2019) 1541-1558.

The gas phase oxidation of HCOOH by Cl and NH2 radicals. Proton coupled electron transfer versus hydrogen atom transfer.

J. M. Anglada, R. Crehuet, A. Solé. Mol. Phys. 117 (2019) 1430-1441.

Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles.

A. Morales-Garcia, A. Macia Escatllar,F. Illas, S. T. Bromley. Nanoscale 11 (2019) 9032-9041.

Fast identification of optimal pure platinum nanoparticle shapes and sizes for efficient oxygen electroreduction.

O. GM. Rück, A. Bandarenka, F. Calle-Vallejo, A. Gagliardi. Nanoscale Adv. 1 (2019) 2901-2909.

Structural principles to steer the selectivity of the electrocatalytic reduction of aliphatic ketones on platinum.

C. J. Bondue, F. Calle-Vallejo, M. C. Figueiredo, M. T. M. Koper. Nat. Catal. 2 (2019) 243-250.

Deciphering the enzymatic mechanism of sugar ring contraction in UDP-apiose biosynthesis.

S. Savino, A. J. E. Borg, A. Dennig, M. Pfeiffer, F. de Giorgi, H. Weber, K. D. Dubey, C. Rovira, A. Mattevi, B. Nidetzky. Nat. Catal. 2 (2019) 1115-1123

Discovery of processive catalysis by an exo-hydrolase with a pocket-shaped active site.

A. Streltsov, S. Luang, A. Peisley, J. N. Varghese, J. R. Ketudat Cairns, S. Fort, M. Hijnen, I. Tvaroška, A. Ardá, J. Jiménez-Barbero, M. Alfonso-Prieto, C. Rovira, F. Mendoza, L. Tiessler-Sala, J.-E. Sánchez-Aparicio, J. Rodríguez-Guerra, J. M. Lluch, J.-D. Maréchal, L. Masgrau, M. Hrmova. Nat. Commun. 10 (2019) 2222. 

Na-doped ruthenium perovskite electrocatalysts with improved oxygen evolution activity and durability in acidic media

Retuerto, L. Pascual, F. Calle-Vallejo, P. Ferrer, D. Gianolio, A. G. Pereira, Á. García, J. Torrero, M. T. Fernández-Díaz, P. Bencok, M. A. Peña, J. L. G. Fierro, S. Rojas. Nat. Commun. 10 (2019) 2041.

Advances and challenges in understanding the electrocatalytic conversion of carbon dioxide to fuels.

Y. Y. Birdja, E. Pérez-Gallent, M. C. Figueiredo, A. J. Göttle, F. Calle-Vallejo, M. T. M. Koper. Nat. Energy 4 (2019) 732-745

Mapping of the working route of phosphatase activity of copper based models with special emphasis on the role of oxo-anions by combined experimental and theoretical studies.

S. Dasgupta, G. Aullón, E. Zangrando, D. Das. New J. Chem. 43 (2019) 2501-2512.

Supramolecular tripodal Au(I) assemblies in water. Interactions with pyrene fluorescent probe.

A. Pinto, G. Hernández, R. Gavara, E. Aguiló, A. J. Moro, G. Aullón, M. Malfois, J. C. Lima, L. Rodríguez. New J. Chem. 43 (2019) 8279-8289.

Applying discriminant and cluster analyses to separate allergenic from non-allergenic proteins.

L. Naneva, M. Nedyalkova, S. Madurga, F. Mas, V. Simeonov. Open Chem. 17 (2019) 401-407

Direct and asymmetric nickel(II)-catalyzed construction of carbon-carbon bonds from N- acyl thiazinanethiones.

C. D. Kennington, A. J. Taylor, P. Romea, F. Urpí, G. Aullón, M. Font-Bardia, L. Ferré, J. Rodrigalvarez. Org. Lett. 21 (2019) 305-309.

Role of charge regulation and fluctuations in the conformational and mechanical properties of weak flexible polyelectrolyte.

P. M. Blanco, S. Madurga, C. Narambuena, F. Mas, J. L. Garcés. Polymers 11 (2019) 1962.

Glucose transport via the pseudomonads porin OprB. Implications for the design of trojan-horse antinfectives.

J. Coines, S. Acosta-Gutierrez, I. Bodrenko, C. Rovira, M. Ceccarelli. Phys. Chem. Chem. Phys. 21 (2019) 8557-8463.

Effect of electron correlation in the decomposition of core level binding energy shifts into initial and final state contributions.

M. Figueras, C. Sousa, F. Illas. Phys. Chem. Chem. Phys. 21 (2019) 9399-9406

Understanding the differences between iron and palladium in cross-coupling.

X. Sun, M. V. J. Rocha, T. A. Hamlin, J. Poater, F. M. Bickelhaupt. Phys. Chem. Chem. Phys. 21 (2019) 9651-9664.

Double-well potential energy in the interaction between h-BN and Ni(111).

J. Ontaneda, F. Viñes, F. Illas, R. Grau-Crespo. Phys. Chem. Chem. Phys. 21 (2019) 10888-10894.

Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n- helicenes.

A. Carreras, L. Fuligni, P. Alemany, M. Llunell, J. M. Bofill, W. Quapp. Phys. Chem. Chem. Phys. 21 (2019) 11395-11404.

Revising the common understanding of metamagnetism in the molecule-based bisdithiazolyl BDTMe compound.

C. Climent, S. Vela, J. Jornet-Somoza, M. Deumal. Phys. Chem. Chem. Phys. 21 (2019) 12184-12191.

CeO2(111) electronic reducibility tuned by ultra-small supported bimetallic Pt-Cu clusters.

L. O. Paz-Borbón, F. Buendía, I. L. Garzón, A. Posada Amarillas, F. Illas. Phys. Chem. Chem. Phys. 21 (2019) 15286-15296.

Implicit solvent effect in the determination of Bronsted-Evans-Polanyi relationships for heterogeneously catalyzed reactions.

J. R. B. Gomes, F. Viñes, F. Illas, J. Fajín. Phys. Chem. Chem. Phys. 21 (2019) 17687-17695.

Rotational energy relaxation quantum dynamics of a diatomic molecule in a superfluid helium nanodroplet and study of the hydrogen isotopes case

M. Blancafort-Jorquera, A. Vilà, M. González. Phys. Chem. Chem. Phys. 21 (2019) 21007.

Electronic and symmetry engineering of an organic charge-transfer salt with metallic conductivity.

Y. Kiyota, I.-R. Jeon, O. Jeannin, M. Beau, T. Kawamoto, P. Alemany, E. Canadell, T. Mori, M. Fourmigué. Phys. Chem. Chem. Phys. 21 (2019) 22639-22646.

Thickness biased capture of CO2 on carbide MXenes.

Á. Morales-García, M. Mayans-Llorach, F. Viñes, F. Illas. Phys. Chem. Chem. Phys. 21 (2019) 23136-23142.

Quantum-classical approach to the reaction dynamics in a superfluid helium nanodroplet. The Ne2 dimer and Ne-Ne adduct formation reaction Ne + Ne-doped nanodroplet.

M. Blancafort-Jorquera, A. Vilà, M. González. Phys. Chem. Chem. Phys. 21 (2019) 24218.

Electron self-organization in NbSe3 revealed by polarization-dependent nano-ARPES.

M. A. Valbuena, P. Chudzinski, S. Pons, S. Conejeros, P. Alemany, E. Canadell, H. Berger, E. Frantzeskakis, J. Avila, M. C. Asensio, T. Giamarchi, M. Grioni. Phys. Rev. B 99 (2019) 75118.

Fermi surface properties of the bifunctional organic metal κ-(BETS)2Mn[N(CN)2]3 near the metal–insulator transition.

V. N. Zverev, W. Biberacher, S. Oberbauer, I. Sheikin, P. Alemany, E. Canadell, M. V.  Kartsovnik. Phys. Rev. B 99 (2019) 125136.

Selective nanomechanics of aromatic versus aliphatic thiolates on gold surfaces.

M. E. Zoloff-Michoff, J. Ribas-Ariño, D. Marx. Phys. Rev. Lett. 122 (2019) 086801.

Nonadiabatic quantum dynamics without potential energy surfaces.

G. Albareda, A. Kelly, A. Rubio.Phys. Rev. Mater. 3 (2019) 023803-023809.

Effect of set up protocols on the accuracy of alchemical free energy calculation over a set of ACK1 inhibitors.

J. M. Granadino-Roldán, A. S. J. S. Mey, J. J. Pérez González, S. Bosisio, J. Rubio- Martinez, J.Michel. PLoS ONE 14 (2019) e0213217.

Interaction of human hemoglobin and semi-hemoglobins with the Staphylococcus aureus hemophore IsdB: a kinetic and mechanisticinsight.

E. Gianquinto, I. Moscetti, O. De Bei, B. Campanini, M. Marchetti, F. J. Luque, S. Cannistraro, L. Ronda, A. R. Bizzarri, F. Spyrakis, S. Bettati. Sci. Rep. 9 (2019) 18629.

Silver atom, trimer and tetramer species supported on a ceria nanoparticle: a density functional study.

V. A. Nasluzov, E. A. Ivanova-Shor, A. M. Shor, K. M. Neyman. Surf. Sci. 681 (2019) 38-46.

Study of active surface centers of Pt/CeO2 catalysts prepared using radio-frequency plasma sputtering technique.

I. Stadnichenko, V. V. Muravev, S. V. Koscheev, V. I. Zaikovskii, H. A. Aleksandrov, K.M. Neyman, A. I. Boronin. Surf. Sci. 679 (2019) 273-283.

Differential many-body effects for initial and core-ion states: impact on XPS spectra.

P. S. Bagus, C. Sousa, F. Illas.Theor. Chem. Acc. 138 (2019) 61.

Electronic energy transfer in biomacromolecules.

L. Cupellini, M. Corbella, B. Mennucci, C. Curutchet. WIREs Comput. Mol. Sci. 9 (2019) e1392