Publications 2017

Two-dimensional crystal CuS-electronic and structural properties.

A. L. Soares Jr., E. C. dos Santos, A. Morales-Garcia, T. Heine, H. A. de Abreu, H. A. Duarte.
2D Mater., 4 (2017) 015041.

Effective and highly selective CO generation from CO₂ using a polycrystalline α-Mo₂C catalyst.

X. Liu, C. Kunkel, P. Ramírez de la Piscina, N. Homs, F. Viñes, F. Illas.
ACS Catalysis 7 (2017) 4323.

Quantitative coordination-activity relations for the design of enhanced Pt catalysts for CO electro-oxidation.

F. Calle-Vallejo, M. D. Pohl, A. S. Bandarenka.
ACS Catalysis 7 (2017) 4355.

Structure- and coverage-sensitive mechanism of NO reduction on platinum electrodes.

I. Katsonauros, M. C. Figueiredo, X. Chen, F. Calle-Vallejo, M. T. M. Koper.
ACS Catalysis 7 (2017) 4660.

Accounting for bifurcating pathways in the screening for CO₂ reduction catalysts.

F. Calle-Vallejo, M. T. M. Koper.
ACS Catalysis 7 (2017) 7346.

1,6-Cyclophellitol cyclosulfates: a new class of irreversible glycosidase inhibitor.

M. Artola, L. Wu, M. J. Ferraz, C.-L. Kuo, L. Raich, I. Z. Breen, W. A. Offen, J. D. C.
Codée, G. A. van der Marel, C. Rovira, J. M. F. G. Aerts, G. J. Davies, H. S. Overkleeft.
ACS Centr. Sci., 3 (2017) 784–793.

Precise probing of residue roles by post-translational β,γ-C,N aza-Michael mutagenesis in enzyme active sites.

J. Dadová, K.-J. Wu, P. G. Isenegger, J. C. Errey, G. J. L. Bernardes, J. M. Chalker, L. Raich, C. Rovira, B. G. Davis.
ACS Centr. Sci., 3 (2017) 1168–1173.

Redox-induced gating of the exchange interactions in a single organic diradical.

R. Gaudenzi, J. De Bruijckere, D. Reta, I. d. P. R. Moreira, C. Rovira, J. Veciana, H. S. J. Van der Zant, E. Burzurí.
ACS Nano 11 (2017) 5879-5883.

Iron oxide nanoparticles – in vivo/in vitro biomedical applications and in silico studies.

M. Nedyalkova, B. Donkova, J. Romanova, G. Tzvetkov, S. Madurga, V. Simeonov.
Adv. Colloid Interface Sci., 249 (2017) 192-212.

Spectroscopic observation of a hydrogenated CO dimer intermediate during CO reduction on Cu(100) electrodes.

E. Pérez-Gallent, M. C. Figueiredo, F. Calle-Vallejo, M. T. M. Koper.
Angew. Chem. Int. Ed., 56 (2017) 3621.

Zn-Zn double bonds, a theoretical study.

J. Echeverría, A. Falceto, S. Alvarez.
Angew. Chem. Int. Ed., 56 (2017) 10151-10155.

Nucleation of small silicon carbide dust clusters in AGB stars.

D. Gobrecht, S. Cristallo, L. Piersanti, S. T. Bromley.
Astrophys. J., 840 (2017) 117.

The catalase activity of catalase-peroxidases is modulated by changes in the pKa of the distal histidine.

M. Machuqueiro, B. Victor, J. Switala, J. Villanueva, C. Rovira, I. Fita, P. C. Loewen.
Biochemistry 56 (2017) 2271–2281.

Effects of fullerene on lipid bilayers displaying different liquid ordering: a coarse-grained molecular dynamics study.

J. Sastre, I. Mannelli, R. Reigada.
Biochim. Biophys. Acta – General Subjects 1861 (2017) 2872-2882.

Exploring the stability and reactivity of Ni₂P and Mo₂C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches.

A. Morales-Garcia, J. He, P. Lyu, P. Nachtigall.
Biomass Conv. Bioref., 7 (2017) 377.

Functionalization of γ-graphyne by transition metal adatoms.

S. Kim, A. Ruiz Puigdollers, P. Gamallo, F. Viñes, J. Y. Lee.
Carbon 120 (2017) 63.

DFT study of the role of N- and B-doping on structural, elastic and electronic properties of α-, β- and γ-graphyne.

A. Ruiz-Puigdollers, P. Gamallo.
Carbon 114 (2017) 301.

Carbon dissolution and segregation in platinum.

P. Janthon, F. Viñes, J. Sirijaraense, J. Limtrakul, J. Y. Lee.
Catal. Sci. Technol., 7 (2017) 807.

Oxide-based nanomaterials for fuel cell catalysis: the interplay between supported Pt atoms and particles.

Y. Lykhach, A. Bruix, S. Fabris, V. Potin, I. Matolínová, V. Matolín, J. Libuda, K. M. Neyman.
Catal. Sci. Technol., 7 (2017) 4315-4345.

Highly active Au/δ-MoC and Au/β-Mo₂C catalysts for the low-temperature water gas shift reaction: effects of the carbide metal/carbon ratio on the catalyst performance.

S. Posada-Pérez, R. A. Gutiérrez, Z. Zuo, P. J. Ramírez, F. Viñes, P. Liu, F. Illas, J. A. Rodriguez.
Catal. Sci. Technol., 7 (2017) 5332.

Surface composition changes of CuNi-ZrO₂ catalysts during methane decomposition: an operando NAP-XPS and density functional study.

A. Wolfbeisser, G. Kovács, S. M. Kozlov, K. Föttinger, J. Bernardi, B. Klötzer, K. M. Neyman, G. Rupprechter.
Catal. Today 283 (2017) 134-143.

Conformational analysis of the mannosidase inhibitor kifunensine: a quantum mechanical and structural approach.

A. Males, L. Raich, S. J. Williams, C. Rovira, G. J. Davies.
ChemBioChem 18 (2017) 1496–1501.

A new type of scaling relations to assess the accuracy of computational predictions of catalytic activities applied to the oxygen evolution reaction.

L. G. V. Briquet, M. Sarwar, J. Mugo, G. Jones, F. Calle-Vallejo.
ChemCatChem 9 (2017) 1261.

Investigation of easy-plane magnetic anisotropy in P-ligand square-pyramidal Co^II single ion magnets.

K. Mondal, J. Jover, E. Ruiz, S. Konar.
Chem. Commun., 53 (2017) 5338-5341.

An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-α-mannanase inhibitor.

T. Belz, Y. Jin, J. Coines, C. Rovira, G. J. Davies, S. J. Williams.
Chem. Commun., 3 (2017) 9238–9241.

Effect of second-order spin-orbit coupling on the interaction between spin states in spincrossover systems.

C. Sousa, A. Domingo, C. de Graaf.
Chem. Eur. J., 23 (2017) 1-8.

An unsaturated four-coordinate dimethyl dimolybdenum complex with a molybdenummolybdenum quadruple bond.

N. Curado, M. Carrasco, J. Campos, C. Maya, R. Peloso, A. Rodríguez, E. Ruiz, S. Alvarez, E. Carmona.
Chem. Eur. J., 23 (2017) 194-205.

Bistability in organic magnetic materials: a comparative study of the key differences between hysteretic and non-hysteretic spin transitions in dithiazolyl radicals.

S. Vela, M. B. Reardon, C. E. Jakobsche, M. M. Turnbull, J. Ribas-Ariño, J. J. Novoa.
Chem. Eur. J., 23 (2017) 3479-3489.

Formation of a trifluorophosphane platinum(II) complex by P-F bond activation of phosphorus pentafluoride with a Pt-0 complex.

N. Arnold, R. Bertermann, F. M. Bickelhaupt, H. Braunschweig, M. Drisch, M. Finze, F. Hupp, J. Poater, J. A. P. Sprenger.
Chem. Eur. J., 23 (2017) 5948-5952.

Bifunctional tripeptide including a phosphonic acid as Brønsted acid for Michael addition: mechanistic insights.

M. Cortes-Clerget, J. Jover, J. Dussart, E. Kolodziej, M. Monteil, E. Migianu-Griffoni, O. Gager, J. Deschamp, M. Lecouvey.
Chem. Eur. J., 23 (2017) 6654-6662.

Origin of bistability in the butyl-substituted spirobiphenalenyl-based neutral radical material.

M. Fumanal, J. J. Novoa, J. Ribas-Ariño
Chem. Eur. J., 23 (2017) 7772-7784.

Analysis of magnetic anisotropy and the role of magnetic dilution in triggering SMM behaviour in a family of Co^II-Y^III dinuclear complexes with easy-plane anisotropy.

M. A. Palacios, J. Nehrkorn, E. A. Suturina, E. Ruiz, S. Gómez-Coca, K. Holldack, A. Schnegg, J. Krzystek, J. M. Moreno, E. Colacio.
Chem. Eur. J., 23 (2017) 11649-11661.

Quantitative estimation of ising-type magnetic anisotropy in a family of C₃ symmetric Co^II complexes.

K. Mondal, J. Jover, E. Ruiz, S. Konar.
Chem. Eur. J., 23 (2017) 12550-12558.

Molecules designed to contain two weakly coupled spins with a photoswitchable spacer.

J. Salinas-Uber, M. Estrader, J. Garcia, P. Lloyd-Williams, A. Sadurní, D. Dengler, J. van Slageren, N. F. Chilton, O. Roubeau, S. J. Teat, J. Ribas-Ariño, G. Aromí.
Chem. Eur. J., 23 (2017) 13648-13659.

Frustrated Lewis trios and long-range hole interactions: a combined structural and theoretical study of LB−AX₃—LB and LB—AX₃—LB (A=B, Al, Ga, In) systems.

J. Echeverría.
ChemPhysChem 18 (2017) 2864-2872.

Selectivity for CO₂ over CH₄ on a functionalized periodic mesoporous phenylene-silica explained by transition state theory.

C. Kunkel, F. Viñes, M. A. O. Lourenço, P. Ferreira, J. R. B. Gomes, F. Illas.
Chem. Phys. Lett., 7 (2017) 807.

Design of multi-functional 2D open-shell organic networks with mechanically controllable properties.

I. Alcón, D. Reta, I. d. P. R. Moreira, S. T. Bromley.
Chem. Sci., 8 (2017) 1027-1039.

Why conclusions from platinum model surfaces do not necessarily lead to enhanced nanoparticle catalysts for the oxygen reduction reaction.

F. Calle-Vallejo, M. D. Pohl, D. Reinisch, D. Loffreda, P. Sautet, A. S. Bandarenka.
Chem. Sci., 8 (2017) 2283.

The photophysics of naphthalene dimers controlled by sulfur bridge oxidation.

C. Climent, M. Barbatti, M. O. Wolf, C. J. Bardeen, D. Casanova.
Chem. Sci., 8 (2017) 4941-4950.

Sequential uncaging with green light can be achieved by fine-tuning the structure of a dicyanocoumarin chromophore.

A. Gandioso, M. Palau, A. Nin-Hill, I. Melnyk, C. Rovira, S. Nonell, D. Velasco, J. García-
Amorós, V. Marchán.
ChemistryOpen 6 (2017) 375–384.

Nature of Ru-NO coordination bond: Kohn-Sham molecular orbital and energy decomposition analysis.

R. P. Orenha, M. V. J. Rocha, J. Poater, S. E. Galembeck, F. M. Bickelhaupt.
ChemistryOpen 6 (2017) 410-416.

Global optimisation of hydroxylated silica clusters: a cascade Monte Carlo basin hopping approach.

A. Cuko, T. Macia, M. Calatayud, S. T. Bromley.
Comp. Theor. Chem., 1102 (2017) 38-43.

The Gyrobifastigium, not an uncommon shape in chemistry.

S. Alvarez.
Coord. Chem. Rev., 350 (2017) 3-13.

Surfaces and morphologies of covellite (CuS) nanoparticles by means of: ab initio atomistic thermodynamics.

A. Morales-Garcia, J. He, A. L. Soares, H. A. Duarte.
CrystEngComm., 19 (2017) 3078.

Abundance and strength of M-H···H-C (M = Al, Ga, In) dihydrogen bonds.

J. Echeverría.
Cryst. Growth Des., 17 (2017) 2097.

Group 12 metal complexes of (2-piperazine-1-yl-ethyl)-pyridin-2-yl-methylene-amine: rare participation of terminal piperazine N in coordination leads to structural diversity.

S. Purkait, G. Aullón, E. Zangrando, P. Chakraborty.
Dalton Trans., 46 (2017) 2184-2195.

Dihydrogen Interactions in group 13 compounds.

J. Echeverría, G. Aullón, S. Alvarez.
Dalton Trans., 46 (2017) 2844-2854.

Tailoring electroactive surfaces by non-template molecular assembly. Towards electrooxidation of L-cysteine.
M. Santander-Nelli, C. P. Silva, J. Espinoza-Vergara, J. F. Silva, C. F. Olguín, D. Cortés-
Arriagada, J. H. Zagal, F. Mendizabal, I. Díez-Pérez, J. Pavez.
Electrochim. Acta 254 (2017) 201-213.

Structural transformations and adsorption properties of PtNi nanoalloy thin film electrocatalysts prepared by magnetron co-sputtering.

O. Brummel, F. Waidhas, I. Khalakhan, M. Vorokhta, G. Kovács, H. A. Aleksandrov, K.
M. Neyman, V. Matolín, J. Libuda.
Electrochim. Acta 251 (2017) 427-441.

Brownian dynamics computational model of protein diffusion in crowded media with dextran macromolecules as obstacles.

P. M. Blanco, J. L. Garcés, S. Madurga, F. Mas.
Entropy 19 (2017) 105.

Assessing the optimal conditions for surface-mediated disinfection of Influenza A virus solutions.

I. Mannelli, D. Janner, F. Sagués, R. Reigada.
Environ. Chem., 14 (2017) 319-326.

Silylene-induced reduction of [Mn₂(CO)₁₀]: Formation of a five-coordinate silicon(IV) complex with an O-bound [(OC)₄Mn=Mn(CO)₄]²– ligand.

J. A. Baus, J. Poater, F. M. Bickelhaupt, R. Tacke.
Eur. J. Inorg. Chem., (2017) 186-191.

Computing free energies of hydroxylated silica nanoclusters: forcefield versus density functional calculations.

A. Macia, P. Ugliengo, S. T. Bromley.
Inorganics 5 (2017) 41.

Lattice-solvent effects in the spin-crossover of an Fe(II)-based material. The key role of intermolecular interactions between solvent molecules.

M. Fumanal, F. Jiménez-Grávalos, J. Ribas-Ariño, S. Vela.
Inorg. Chem., 56 (2017) 4474-4483.

Ferromagnetic exchange in bichloride bridged Cu(II) chains: magnetostructural correlations between ordered and disordered systems.

S. N. Herringer, C. P. Landee, M. M. Turnbull, J. Ribas-Ariño, J. J. Novoa, M. Polson, J. L. Wikaira.
Inorg. Chem., 56 (2017) 5441-5454.

Influence of the disposition of the anisotropy axes into the magnetic properties of Mn^III dinuclear compounds with benzoato derivative bridges.

B. García-Cirera, S. Gómez-Coca, M. Font-Bardía, E. Ruiz, M. Corbella.
Inorg. Chem., 56 (2017) 8135-8146.

Tunable magnetization dynamics through solid-state ligand substitution reaction.

L.-F. Wang, J.-Z. Qiu, J.-Y. Hong, Y.-C. Chen, Q.-W. Li, J.-H. Jia, J. Jover, E. Ruiz, J.-L. Liu, M.-L. Tong.
Inorg. Chem., 56 (2017) 8829-8836.

Models to predict the magnetic properties of single- and multiple-bridged phosphate Cu^II systems: a theoretical DFT insight.

K. Muñoz-Becerra, D. Aravena, E. Ruiz, E. Spodine, N. Soto-Donoso, V. Paredes-Garcia,
D. Venegas Yazigi.
Inorg. Chem. Front., 4 (2017) 509-520.

Zero- and mono-coordinated transition metals in crystal structures: a box full of surprises.

S. Alvarez.
Inorg. Chim. Acta 470 (2017) 74-81.

Intermolecular interactions in group 14 hydrides: beyond CH···HC contacts.

J. Echeverría, G. Aullón, S. Alvarez.
Int. J. Quantum Chem., 117 (2017) e25432, 1-15 (doi: 10.1002/qua.25432).

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. Quant. Chem., (2017) e25518, 1-14 (doi: 10.1002/qua.25518).

Mechanochemistry on the Müller-Brown surface.

W. Quapp, J. M. Bofill.
Int. J. Quantum Chem., (2017) e25522, 1-14 (doi: 10.1002/qua.25522).

Operative mechanism of hole-assisted negative charge motion in ground states of radical-anion molecular wires.

C. Franco, P. Mayorga Burrezo, V. Lloveras, R. Caballero, I. Alcon, S. T. Bromley, M.
Mas-Torrent, F. Langa, J. T. Lopez Navarrete, C. Rovira, J. Casado, J. Veciana.
J. Am. Chem. Soc., 139 (2017) 1027-1039.

Computational design of experiment unveils the conformational reaction coordinate of GH125 α-mannosidases.

S. Alonso-Gil, A. Males, P. Z. Fernandes, S. J. Williams, G. J. Davies, C. Rovira.
J. Am. Chem. Soc., 139 (2017) 1085–1088.

Contribution of shape and charge to the inhibition of a family GH99 endo-alpha-1,2-

mannanase.

M. Petricevic, L. F. Sobala, P. Z. Fernandes, L. Raich, A. J. Thompson, G. Bernardo-Seisdedos, O. Millet, S. Zhu, M. Sollogoub, J. Jiménez-Barbero, C. Rovira, G. J. Davies, S. J. Williams.
J. Am. Chem. Soc., 139 (2017) 1089–1097.

Metal-controlled magnetoresistance at room temperature in single-molecule devices.

A. C. Aragonès, D. Aravena, F. J. Valverde-Muñoz, J. A. Real, F. Sanz, I. Díez-Pérez, E. Ruiz.
J. Am. Chem. Soc., 139 (2017) 5768-5778.

Carba-cyclophellitols are neutral retaining glucosidase inhibitors.

T. J. M. Beenakker, D. P. A. Wander, W. A. Offen, M. Artola, L. Raich, M. J. Ferraz, K.-Y. Li, J. H. P. M. Houben, E. R. van Rijssel, T. Hansen, G. A. van der Marel, J. D. C. Codée, J. M. F. G. Aerts, C. Rovira, G. J. Davies, H. S. Overkleeft.
J. Am. Chem. Soc., 139 (2017) 6534–6537.

Six states switching of redox-active molecular tweezers by three orthogonal stimuli.

B. Doistau, L. Benda, J. L. Cantin, L.-M. Chamoreau, E. Ruiz, V. Marvaud, B. Hasenkopf, G. Vives.
J. Am. Chem. Soc., 139 (2017) 9213-9220.

Bioengineering a single-protein junction.

M. P. Ruiz, A. C. Aragonès, N. Camarero, J. G. Vilhena, M. Ortega, L. A. Zotti, R. Pérez, J. C. Cuevas, P. Gorostiza, I. Díez-Pérez.
J. Am. Chem. Soc., 139 (2017) 15337-15346.

Structure- and potential-dependent cation effects on CO reduction at copper singlecrystal electrodes.

E. Pérez-Gallent, G. Marcandalli, M. C. Figueiredo, F. Calle-Vallejo, M. T. M. Koper.
J. Am. Chem. Soc., 139 (2017) 16412.

Identification of potential small molecule binding pockets in p38alpha MAP kinase.

P. Gomez-Gutierrez, J. Rubio-Martinez, J. J. Pérez
J. Chem. Inf. Model., 57 (2017) 2566−2574.

Assessing the ability of DFT methods to describe static electron correlation effects: CO core level binding energies as a representative case.

N. Pueyo Bellafont, P. S. Bagus, C. Sousa, F. Illas.
J. Chem. Phys., 147 (2017) 024106.

Quantum dynamics of H₂ in a carbon nanotube: separation of time scales and resonance enhanced tunneling.

M. Mondelo-Martell, F. Huarte- Larrañaga, U. Manthe.
J. Chem. Phys., 147 (2017) 084103.

74.

The role of Li⁺ ions in the gas phase dehydrohalogenation and dehydration reactions of i-C₃H₇Br and i-C₃H₇OH molecules studied by radiofrequency-guided ion beams techniques

and ab initio methods.

E. López, J. M. Lucas, J. de Andrés, M. Albertí, J. M. Bofill, A. Aguilar.
J. Chem. Phys., 146 (2017) 134301-134312.

An algorithm to locate optimal bond breaking points on a potential energy surface for applications in mechanochemistry and catalysis.

J. M. Bofill, J. Ribas-Ariño, S. P. García, W. Quapp.
J. Chem. Phys., 147 (2017) 152710-152719.

Boron oxide glasses and nanocomposites: synthetic, structural and statistical approach.

D. Dimova, S. Pisov, N. Panchev, M. Nedyalkova, S. Madurga, A. Proykova.
J. Chem. Phys.,146 (2017) 194703.

Modeling hydroxylated nanosilica: testing the performance of ReaxFF and FFSiOH force fields.

A. Macia, P. Ugliengo, S. T. Bromley.
J. Chem. Phys., 146 (2017) 224704.

Performance of the G₀W₀ method in predicting the electronic gap of TiO₂ nanoparticles.

A. Morales-García, R. Valero, F. Illas.
J. Chem. Theory Comput., 13 (2017) 3746-3753.

When anatase nanoparticles become bulk-like: properties of realistic TiO₂ nanoparticles in the 1-6 nm size range from all electron relativistic density functional theory based calculations.

A. Morales-García, R. Valero, F. Illas.
J. Chem. Theory Comput., 13 (2017) 1785-1793.

Computational study of ibuprofen removal from water by adsorption in realistic activated carbons.

D. Bahamon, L. Carro, S. Guri, L. F. Vega.
J. Colloid Interface Sci., 498 (2017) 323.

Predicting core level binding energies shifts: suitability of the projector augmented wave approach as implemented in VASP.

N. Pueyo Bellafont, F. Viñes, W. Hieringer, F. Illas.
J. Comput. Chem., 38 (2017) 518.

Electronic structure of stoichiometric and reduced ZnO from periodic relativistic all electron hybrid density functional calculations using numeric atom-centered orbitals.

F. Viñes, F. Illas.
J. Comput. Chem., 38 (2017) 523.

Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides.

F. Viñes, O. Lamiel-Garcia, K. C. Ko, J. Y. Lee, F. Illas.
J. Comput. Chem., 38 (2017) 781.

Redox-mediated conversion of atomically dispersed platinum to sub-nanometer particles.

Y. Lykhach, A. Figueroba, T. Skála, T. Duchoň, N. Tsud, M. Aulická, A. Neitzel, K. Veltruská, K. C. Prince, V. Matolín, K. M. Neyman, J. Libuda.
J. Mater. Chem. A 5 (2017) 9250-9261.

Single-molecule magnetism arising from cobalt(II) nodes of a crystalline sponge.

G. Brunet, D. A. Safin, J. Jover, E. Ruiz, M. Murugesu.
J. Mater. Chem. C 5 (2017) 835-841.

Dual emission and multi-stimuli-response in Iridium(III) complexes with aggregationinduced enhanced emission: application for quantitative CO₂ detection.

C. Climent, P. Alam, S. S. Pasha, G. Kaur, A. R. Choudhury, I. R. Laskar, P. Alemany, D. Casanova.
J. Mater. Chem. C 5 (2017) 7784-7798.

Insight into electric field-induced rupture mechanism of water-in-toluene emulsion films from a model system.

H. Hristov, M. Nedyalkova, S. Madurga, V. Simeonov.
J. Mater. Sci. Technol., 33 (2017) 535-540.

Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations.

J. Rubio-Martinez, M. S. Tomas, J. J. Pérez.
J. Mol. Graph. Model., 78 (2017) 118-128.

Optimal faujasite structures for post combustion CO₂ capture and separation in different swing adsorption processes.

H. Prats, D. Bahamón, G. Alonso, X. Giménez, P. Gamallo, R. Sayós.
J. of CO₂ Util., 19 (2017) 100.

Computational simulation study of the influence of faujasite Si/Al ratio on CO₂ capture by temperature swing adsorption.

H. Prats, D. Bahamón, X. Giménez, P. Gamallo, R. Sayós.
J. of CO₂ Util., 21 (2017) 261.

Experimental and computational evidence for a new paradigm of the structure and reactivity of titanium(IV) enolates.

C. Heras, A. Gómez, P. Romea, F. Urpí, J. M. Bofill, I. de P. R. Moreira.
J. Org. Chem., 82 (2017) 8909-8916.

Stabilization of 2,6-diarylanilinum cation by through-space cation-pi interactions.

J. S. Padial, J. Poater, D. T. Nguyen, P. Tinnemans, F. M. Bickelhaupt, J. Mecinovic.
J. Org. Chem., 82 (2017) 9418-9424.

Binding of the anticancer drug BI-2536 to human serum albumin. A spectroscopic and

theoretical study.

J. Fernández-Sainz, P. J. Pacheco-Liñán, J. M. Granadino-Roldán, I. Bravo, A. Garzón, J. Rubio-Martínez, J. Albaladejo.
J. Photochem. Photobiol., 172 (2017) 77-87.

Analysis of the acting forces in a theory of catalysis and mechanochemistry.

W. Quapp, J. M. Bofill, J. Ribas-Ariño.
J. Phys. Chem. A 121 (2017) 2820-2838.

Ionization and conformational equilibria of citric acid: delocalized proton binding in solution

S. Madurga, M. Nedylkova, F. Mas, J. L. Garcés.
J. Phys. Chem. A 121 (2017) 5894-5906.

The atmospheric oxidation of HONO by OH, Cl, and ClO radicals.

J. M. Anglada, A. Solé.
J. Phys. Chem. A 121 (2017) 9698-9707.

Theoretical study of the light-induced spin crossover mechanism in [Fe(mtz)₆]²⁺ and [Fe(phen)₃]²⁺.

C. Sousa, C. de Graaf, A. Rudavskyi, R. Broer.
J. Phys. Chem. A 121 (2017) 9720.

Adding pieces to the CO/Pt(111) puzzle: the role of dispersion.

P. Janthon, F. Viñes, J. Sirijaraense, J. Limtrakul, F. Illas.
J. Phys. Chem. C 121 (2017) 3970.

Versatile optimization of chemical ordering in bimetallic nanoparticles.

G. Kovács, S. M. Kozlov, K. M. Neyman.
J. Phys. Chem. C 121 (2017) 10803-10808.

Development of interatomic potentials for supported nanoparticles: the Cu/ZnO case.

D. Mora-Fonz, T. Lazauskas, S. M. Woodley, S. T. Bromley, C. R. A. Catlow, A. A. Sokol.
J. Phys. Chem. C 121 (2017) 16831-16844.

An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculations.

A. Morales-García, R. Valero, F. Illas.
J. Phys. Chem. C 121 (2017) 18862-18666.

Importance of solvation for the accurate prediction of oxygen reduction activities of Ptbased electrocatalysts.

Z. D. He, S. Hanselman, Y. X. Chen, M. T. M. Koper, F. Calle-Vallejo.
J. Phys. Chem. Lett., 8 (2017) 2243.

Size-dependent level alignment between rutile and anatase TiO₂ nanoparticles: implications for photocatalysis.

K. C. Ko, S. T. Bromley, J. Y. Lee, F. Illas.
J. Phys. Chem. Lett., 22 (2017) 5593-5598.

Dealing with long-range interactions in the determination of polyelectrolyte ionization properties. Extension of the transfer matrix formalism to the full range of ionic strengths.

J. L. Garcés, S. Madurga, C. Rey-Castro, F. Mas.
J. Polym. Sci. Part B. Polym. Phys., 55 (2017) 275-284.

Pharmaceuticals removal from water effluents by adsorption on activated carbons: a Monte Carlo simulation study.

D. Bahamon, L. F. Vega.
Langmuir 33 (2017) 11146.

How hydroxylation affects hydrogen adsorption and formation on nanosilicates.

B. Kerkeni, M-C. Bacchus-Montabonel, S. T. Bromley.
Mol. Astrophys., 7 (2017) 1-8.

Kekulene: structure, stability and nature of H···H interactions in large PAHs.

J. Poater, J. Paauwe, S. Pan, G. Merino, C. Fonseca Guerra, F. M. Bickelhaupt.
Mol. Astrophys., 8 (2017) 19-26.

Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals.

O. Lamiel-Garcia, A. Cuko, M. Calatayud, F. Illas, S. T. Bromley.
Nanoscale 9 (2017) 1049-1058.

The molecular mechanism of the ligand exchange reaction of an antibody against a glutathione-coated gold cluster.

V. Rojas-Cervellera, L. Raich, J. Akola, C. Rovira.
Nanoscale 9 (2017) 3121–3127.

Size dependent structural and polymorphic transitions in ZnO: from nanocluster to bulk.

F. Viñes, O. Lamiel-Garcia, F. Illas, S. T. Bromley.
Nanoscale 9 (2017) 10067-10074.

Existence of multi-radical and closed-shell semiconducting states in post-graphene organic Dirac materials.

I. Alcón, F. Viñes, I. d. P. R. Moreira, S. T. Bromley.
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Single-molecule electrical contacts on silicon electrodes under ambient conditions.

C. Aragonès, N. Darwish, S. Ciampi, F. Sanz, J. J. Gooding, I. Díez-Pérez.
Nat. Commun., 8 (2017) 15056.

High conductance values in π-folded molecular junctions.

M. Carini, M. P. Ruiz, I. Usabiaga, J. A. Fernández, E. J. Cocinero, M. Melle-Franco, I. Diez-Perez, A. Mateo-Alonso.
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Unexpected mechanochemical complexity in the mechanistic scenarios of disulfide bond reduction in alkaline solution.

P. Dopieralski, J. Ribas-Ariño, P. Anjukandi, M. Krupicka, D. Marx.
Nat. Chem., 9 (2017) 164-170.

A front-face ‘S_Ni synthase’ engineered from a retaining ‘double-S_N2’ hydrolase.

J. Iglesias-Fernández, S. M. Hancock, S. S. Lee, M. Khan, J. Kirkpatrick, N. J. Oldham, K. McAuley, A. Fordham-Skelton, C. Rovira, B. G. Davis.
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Computational materials: open data settled in materials theory.

C. Draxl, M. Scheffler, F. Illas.
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Testing the effectiveness of the isoelectronic substitution principle through the transformation of aromatic osmathiophene derivatives into their inorganic analogues.

A. Vasquez-Espinal, J. Poater, M. Solà, W. Tiznado, R. Islas.
New J. Chem., 41 (2017) 1168-1178.

Total synthesis of (+)-herboxidiene/GEX 1A.

Gómez-Palomino, M. Pellicena, K. Krämer, P. Romea, F. Urpí, G. Aullón, J. M. Padrón.
Org. Biomol. Chem., 15 (2017) 1842-1862.

A global optimization perspective on molecular clusters.

J. M. C. Marques, F. B. Pereira, J. K. Llanio-Trujillo, P. E. Abreu, M. Albertí, A. Aguilar, F. Pirani, M. Bartolomei.
Phil. Trans. R. Soc. A 375 (2017) 201601.

Adsorption of CO on the rutile TiO2(110) surface: A dispersion-corrected density functional theory study.

J. P. Prates Ramalho, F. Illas, J. R. B. Gomes.
Phys. Chem. Chem. Phys., 19 (2017) 2487.

Influence of NO and (NO)₂ adsorption on the properties of Fe-N₄ porphyrin-like graphene sheets.

E. Ashori, F. Nazari, F. Illas.
Phys. Chem. Chem. Phys., 19 (2017) 3201.

Understanding room-temperature pi-dimerisation of radical ions: intramolecular pi-[TTF](2)(2+) in functionalised calix[4]arenes.

M. Fumanal, M. Capdevila-Cortada, J. J. Novoa.
Phys. Chem. Chem. Phys., 19 (2017) 3807-3819.

Dynamics of the O + H2⁺ → OH⁺ + H, OH + H⁺ proton and hydrogen atom transfer reactions on the two lowest potential energy surfaces.

R. Martínez, M. Paniagua, J. Mayneris-Perxachs, P. Gamallo, M. González.
Phys. Chem. Chem. Phys., 19 (2017) 3857.

Nonadiabatic Renner-Teller quantum dynamics of OH(X²Π) + H⁺ reactive collisions.

P. Gamallo, S. Akpinar, P. Defazio, C. Petrongolo.
Phys. Chem. Chem. Phys., 19 (2017) 4454.

ZnO powders as multi-facet single crystals.

F. Haque, S. Chenot, F. Viñes, F. Illas, S. Stankic, J. Jupille.
Phys. Chem. Chem. Phys., 19 (2017) 10622.

Mercurophilic interactions: a theoretical study on the importance of ligands.

J. Echeverría, J. Cirera, S. Alvarez.
Phys. Chem. Chem. Phys., 19 (2017) 11645-11654.

Methanol–methanol and methanol–water systems: the intermolecular interactions controlling the transition from small clusters to the liquid phase.

M. Albertí, A. Amat, A. Aguilar; F. Pirani.
Phys. Chem. Chem. Phys., 19 (2017) 16765.

B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication.

T. A. Hamlin, J. Poater, C. Fonseca Guerra, F. M. Bickelhaupt.
Phys. Chem. Chem. Phys., 19 (2017) 16969-16978.

Approaching complexity of alkyl hydrogenation on Pd by density functional modelling.

H. A. Aleksandrov, S. M. Kozlov, G. N. Vayssilov, K. M. Neyman.
Phys. Chem. Chem. Phys., 19 (2017) 21514-21521.

Metal-doped ceria nanoparticles: stability and redox processes.

A. Figueroba, A. Bruix, G. Kovács, K. M. Neyman.
Phys. Chem. Chem. Phys., 19 (2017) 21729-21738.

Calix[: N] arene-based polyradicals: enhancing ferromagnetism by avoiding edge effects.

D. Reta, I. d. P. R. Moreira, F. Illas.
Phys. Chem. Chem. Phys., 19 (2017) 24264-24270.

Bandgap engineering by cationic disorder: case study on AgBiS₂.

F. Viñes, G. Konstantatos, F. Illas.
Phys. Chem. Chem. Phys., 19 (2017) 27940.

Fine tuning of optical transition energy of twisted bilayer graphene via interlayer distance modulation.

E. del Corro, M. Peña-Alvarez, A. Morales-Garcia, M. Bousa, M. Mračko, R. Kolman, B.
Pacakova, L. Kavan, M. Kalbac, O. Frank.
Phys. Rev B 95 (2017) 085138.

ZrO₂ nanoparticles: a density functional theory study of structure, properties and reactivity.

A. Ruiz Puigdollers, F. Illas, G. Pacchioni.
Rend. Lincei Sci. Fis. Nat., 28 (2017) 19.

Continuous symmetry measures: a new tool in quantum chemistry.

P. Alemany, D. Casanova, S. Alvarez, C. Dryzun, D. Avnir.
Rev. Comput. Chem., 30 (2017) 289-352.

‘Aggregation induced emission’ active iridium(III) complexes with applications in mitochondrial staining.

P. Alam, S. Dash, C. Climent, G. Kaur, A. R. Choudhury, D. Casanova, P. Alemany, R.
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Structural properties, Judd – Ofelt calculations, and near infrared to visible photon upconversion in Er³⁺/Yb³⁺/doped BaTiO₃ phosphors under excitation at 1500 nm.

M. Vega, J. Llanos, P. Alemany, I. R. Martin.
RSC Adv., 7 (2017) 10529-10538.

Study of the E–Z stilbene isomerisation in perchlorotriphenyl-methane (PTM) derivatives.

F. Bejarano, I. Alcon, N. Crivillers, M. Mas-Torrent, S. T. Bromley, J. Veciana, C. Rovira.
RSC Adv., 7 (2017) 15278-15283.

Direct covalent grafting of an organic radical core on gold and silver.

M. R. Ajayakumar, I. Alcon, S. T. Bromley, J. Veciana, C. Rovira, M. Mas-Torrent.
RSC Adv., 7 (2017) 20076-20083.

Measuring the spin-polarization power of a single chiral molecule.

C. Aragonès, E. Medina, M. Ferrer-Huerta, N. Gimeno, M. Teixidó, J. L. Palma, N. Tao, J.M. Ugalde, E. Giralt, I. Díez-Pérez, V. Mujica.
Small 13 (2017) 1602519.

Differential electrochemical conductance imaging at the nanoscale.

M. López-Martínez, J. M. Artés, V. Sarasso, M. Carminati, I. Díez-Pérez, F. Sanz, P. Gorostiza.
Small 13 (2017) 1700958.

Adsorption and dissociation of molecular hydrogen on orthorhombic β-Mo₂C and cubic δ-MoC (001) surfaces.

S. Posada-Pérez, F. Viñes, R. Valero, J. A. Rodriguez, F. Illas.
Surf. Sci., 656 (2017) 24-32.

Cohesion and coordination effects on transition metal surface energies.

J. Ruvireta, L. Vega, F. Viñes.
Surf. Sci., 664 (2017) 45.

Substrate-Controlled Aldol Reactions from α-hydroxy ketones.

G. Aullón, P. Romea, F. Urpí.
Synthesis 49 (2017) 484-503.

Substrate-mediated single-atom isolation: dispersion of Ni and La on γ-graphyne.

S. Kim, P. Gamallo, F. Viñes, J. Y. Lee, F. Illas.
Theor. Chem. Acc., 136 (2017) 80.

Modelization of the H₂ adsorption on graphene and molecular dynamics simulation.

N. Faginas-Lago, Md Bin Yeamin, J. Sánchez Marín, I. G. Cuesta, M. Albertí, A. Sánchez de Merás.
Theor. Chem. Acc., 136 (2017) 91.

Atomic ordering and Sn segregation in Pt-Sn nanoalloys supported on CeO₂ thin films.

A. Neitzel, G. Kovács, Y. Lykhach, S. M. Kozlov, N. Tsud, T. Skála, M. Vorokhta, V. Matolín, K. M. Neyman, J. Libuda.
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De dones, homes i molècules. Notes d’història, art i literatura de la química.

S. Alvarez. Edicions UB, Barcelona (2017), ISBN 978-84-475-3982-6.

2.Diarylplatinum(II) scaffolds for kinetics and-mechanistic studies on the formation of platinacycles via an oxidative addition/reductive elimination/oxidative addition sequence.

G. Aullón, M. Crespo, J. Jover, M. Martínez.
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Intermolecular interactions in crystals. Fundamentals of crystal engineering.

editat per J. J. Novoa, Royal Society of Chemistry, Regne Unit (2017).

An application of the maximum principle in chemistry: a method to locate transition states.

J.M. Bofill, W. Quapp.
Theoretical and Quantum Chemistry at the Dawn of the 21st Centuryeditat per Ramon Carbó-Dorca i Tanmoy Chakraborty, Apple Academic Press Inc., USA (2017).

Modelling enzymatic reaction-diffusion processes in in vivo-like systems.

P. M. Blanco, S. Madurga; J. L. Garcés; M. Cascante, F. Mas.
Biology for Physics: Is there New Physics in Living Matter? European Physical
Society Ed., ISBN: 979-10-96389-03-2? 20 (2017).

Silicate nanoclusters: understanding their cosmic relevance from bottom-up modelling.

S. T. Bromley.
Clusters: Structure, Bonding and Reactivity editat per M. T. Nguyen i B. Kiran, Springer, Suïssa (2017).

Pharmaceuticals removal from water effluents by adsorption in activated carbons using Monte Carlo simulations.

D. Bahamon, L. F. Vega.
27th European Symposium on Computer Aided Process Engineering editat per Antonio Espuña, Moisès Graells i Luis Puigjaner, Elsevier, Països Baixos (2017).