Home | Publications

Publications 2016

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.

Functionalized surfaces with tailored wettability determine influenza A infectivity.

I. Mannelli, R. Reigada, I. Suárez, D. Janner, A. Carrilero, P. Mazumder, F. Sagués, V. Pruneri, M. Lakadamyali. ACS Appl. Mater. Interfaces 8 (2016) 15058.

Highly versatile polyelectrolyte complexes for improving the enzyme replacement therapy of lysosomal storage disorders.

M. I. Giannotti, I. Abasolo, M. Oliva, F. Andrade, N. Garcia-Aranda, M. Melgarejo, D. Pulido, J. L. Corchero, Y. Fernandez, A. Villaverde, M. Royo, M. F. Garcia-Parajo, F. Sanz, S. Schwartz. ACS Appl. Mater. Interfaces 8 (2016) 25741.

The interplay between homogeneous and heterogeneous phases of PdAu catalysts for the oxidation of alcohols.

J. Jover, M. García-Ratés, N. López. ACS Catal. 6 (2016) 4135.

A β-mannannase with a lysozyme fold and a novel molecular catalytic mechanism.

Y. Jin, M. Petricevic, A. John, L. Raich, H. Jenkins, L. Portela De Souza, F. Cuskin, H. J. Gilbert, C. Rovira, E. D. Goddard-Borger, S. J. Williams, G. J. Davies. ACS Cent. Sci. 2 (2016) 896.

Sequential electron transport and vibrational excitations in an organic molecule coupled to few-layer graphene electrodes.

E. Burzuri, J. O. Island, R. Diaz-Torres, A. Fursina, A. Gonzalez-Campo, O. Roubeau, S. J. Teat, N. Aliaga-Alcalde, E. Ruiz, H. S. J. van der Zant. ACS Nano 6 (2016) 2521.

Tuning crystal ordering, electronic structure, and morphology in organic semiconductors: tetrathiafulvalenes as a model case.

R. Pfattner, S. T. Bromley, C. Rovira, M. Mas-Torrent. Adv. Funct. Mat. 26 (2016) 2256.

Force-induced reversal of ß-eliminations: stressed disulfide bonds in alkaline solution.

P. Dopieralski, J. Ribas-Ariño, P. Anjukandi, M. Krupicka, D. Marx. Angew. Chem. Int. Ed. 55 (2016) 1304.

High efficiency of Pt2+ – CeO2 novel thin film catalyst as anode for proton exchange membrane fuel cells

.

R. Fiala, A. Figueroba, A. Bruix, M. Vaclavu, A. Rednyk, I. Khalakhan, M. Vorokhta, J. Lavkova, F. Illas, V. Potin, I. Matolinova, K. M. Neyman, V. Matolín. Appl. Catal. B – Environ. 197 (2016) 262.

Surface composition of magnetron sputtered Pt-Co thin film catalyst for proton exchange membrane fuel cells

M. Vorokhta, I. Khalakhan, M. Václavu, G. Kovács, S. M. Kozlov, P. Kúš, T. Skála, N. Tsud, J. Lavková, V. Potin, I. Matolínová, K. M. Neyman, V. Matolín. Appl. Surf. Sci. 365 (2016) 245.

Dust formation in the oxygen-rich AGB star IK Tauri.

D. Gobrecht, I. Cherchneff, A. Sarangi, J. M. C. Plane, S. T. Bromley. Astronomy & Astrophysics 585 (2016) A6.

The reaction mechanism of retaining glycosyltransferases.

A. Ardèvol, J. Iglesias-Fernández, V. Rojas-Cervellera, C. Rovira. Biochem. Soc. Transac. 44 (2016) 51.

First-principles study of structural, elastic and electronic properties of alpha-, beta- and gamma-graphyne.

A. Ruiz-Puigdollers, G. Alonso, P. Gamallo. Carbon 96 (2016) 879.

Role of structural symmetry breaking in the structurally induced robust superlubricity of graphene and h-BN homo- and heterojunctions.

N. Ansari, F. Nazari, F. Illas. Carbon 96 (2016) 911.

Modeling ceria-based nanomaterials for catalysis and related applications.

A. Bruix, K. M. Neyman. Catal. Lett. 146 (2016) 2053.

Towards stable single-atom catalysts: strong binding of atomically dispersed transition metals on the surface of nanostructured ceria.

A. Figueroba, G. Kovács, A. Bruix, K. M. Neyman. Catal. Sci. Technol. 6 (2016) 6806.

Reaction mechanism and regioselectivity of the Bingel-Hirsch addition of dimethyl bromomalonate to La@C2v-C82

.

J. P. Martínez, M. Garcia-Borràs, S. Osuna, J. Poater, F. M. Bickelhaupt, M. Solà. Chem. Eur. J. 22 (2016) 5953.

Hückel’s rule of aromaticity categorizes aromatic closo boron hydride clusters.

J. Poater, M. Solà, C. Viñas, F. Teixidor. Chem. Eur. J. 22 (2016) 7437.

The tetracyanopyridinide dimer dianion, σ‐[TCNPy]22−.

J. Hao, A. L. Rheingold, M. Kavand, K. J. van Schooten, C. Boehme, M. Capdevila- Cortada, J. J. Novoa, E. Woss, G. Knor, J. S. Miller. Chem. Eur. J. 22 (2016) 12312.

Electronic structure modulation in an exceptionally stable non-heme nitrosyl iron(II) spin- crossover complex.

L. Piñeiro-López, N. Ortega-Villar, M. C. Muñoz, G. Molnár, J. Cirera, R. Moreno- Esparza, V. M. Ugalde-Saldívar, A. Bousseksou, E. Ruiz, J. A. Real. Chem. Eur. J. 22 (2016) 12741.

Rational design of lanthanoid single-ion magnets: predictive power of the theoretical Models.

J. J. Baldovi, Y. Duan, R. Morales, A. Gaita-Ariño, E. Ruiz, E. Coronado. Chem. Eur. J. 22 (2016) 13532.

Lanthanide tetrazolate complexes combining single-molecule magnet and luminescence properties: the effect of the replacement of tetrazolate N3 by β-diketonate ligands on the anisotropy energy barrier.

J.-R. Jimenez, I. F. Diaz-Ortega, E. Ruiz, D. Aravena, S. J. A. Pope, E. Colacio, J. M. Herrera. Chem. Eur. J. 22 (2016) 14548.

Redox-assisted self-assembly of a water-soluble cyanido-bridged mixed valence {CoIII/FeII}2 square.

L. Alcázar, G. Aullón, M. Ferrer, M. Martínez. Chem. Eur. J. 22 (2016) 15227.

  • Formation of long, multicenter π-[TCNE]22- dimers in solution: solvation and stability assessed through molecular dynamics simulations. M. Capdevila-Cortada, J. Ribas-Ariño, A. Chaumont, G. Wipff, J.J. Novoa. Chem. Eur. J. 22 (2016) 17037.

    • Formation of a trifluorophosphane platinum(II) complex by P-F bond activation and phosphorus pentafluoride with a Pt0 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 (2016) 5948-5952 accepted doi: 10.1002/chem.201604997

    A push-pull organic dye with a quinoidal thiophene linker: photophysical properties and solvent effects.

    C. Climent, A. Carreras, P. Alemany, D. Casanova. Chem. Phys. Lett. 663 (2016) 45.

    From widely accepted concepts in coordination chemistry to inverted ligand fields

    .
    R. Hoffmann, S. Alvarez, C. Mealli, A. Falceto, T. J. Cahill, T. Zeng, G. Manca. Chem. Rev. 116 (2016) 8173.

    Multiscale study of mononuclear Co-II SMMs based on curcuminoid ligands.

    R. Diaz-Torres, M. Menelaou, O. Roubeau, A. Sorrenti, G. Brandariz-de-Pedro, E. C. Sanudo, S. J. Teat, J. Fraxedas, E. Ruiz, N. Aliaga-Alcalde. Chem. Sci. 7 (2016) 2793.

    Violation of DNA neighbor exclusion principle in RNA recognition.

    M. Yousuf, I. S. Youn, J. Yun, L. Rasheed, R. Valero, G. Shi, K. S. Kim. Chem. Sci. 7 (2016) 3581.

    A low spin manganese(IV) nitride single molecule magnet.

    M. Ding, G. E. Cutsail Iii, D. Aravena, M. Amoza, M. Rouzieres, P. Dechambenoit, Y. Losovyj, M. Pink, E. Ruiz, R. Clérac, J. M. Smith. Chem. Sci. 7 (2016) 6132.

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

    I. Alcón, D. Reta, I. de P. R. Moreira, S. T. Bromley. Chem. Sci. accepted doi: 10.1039/C6SC01412G

    Exploring the origin of ‘aggregation induced emission’ activity and ‘crystallization induced emission’ in organometallic iridium(III) cationic complexes: influence of counterions.

    P. Alam, C. Climent, G. Kaur, D. Casanova, A.R. Choudhury, A. Gupta, P. Alemany, I. R. Laskar. Cryst. Growth Des. 16 (2016) 5738.

    Structural and electronic characterisation of pi-extended tetrathiafulvalene derivatives as active components in field-effect transistors.

    A. Campos, N. Oxtoby, S. Galindo, R. Pfattner, J. Veciana, S. T. Bromley, C. Rovira, M. Mas-Torrent. CrystEngComm 18 (2016) 6149.

    Redox flexibility of iron complexes supported by sulfur-based tris(o-methylenethiophe- nolato)amine relative to its tripodal oxygen-based congener.

    A. Mondragón, P. R. Martínez-Alanis, G. Aullón, S. Hernández-Ortega, E. Robles-Marín, M. Flores-Alamo, V. M. Ugalde-Saldívar, I. Castillo. Dalton Trans. 45 (2016) 9996.

    Magnetic and transport properties of Fe4 single-molecule magnets: a theoretical insight.

    N. Gallego-Planas, A. Martin-Rodriguez, E. Ruiz. Dalton Trans. 45 (2016) 18867.

    Transition metal carbides as novel materials for CO2 capture, storage, and activation

    .
    C. Kunkel, F. Viñes, F. Illas. Energy Environ. Sci. 9 (2016) 141.

    Synthesis and hydrolysis of alkoxy(aminoalkyl)diorganylsilanes of the formula type R2(RO)Si(CH2)nNH2 (R = Alyl, n = 1-3): a systematic experimental and computational study.

    J. Ehbets, S. Lorenzen, C. Mahler, R. Bertermann, A. Berkefeld, J. Poater, E. Fritz- Langhals, R. Weidner, F. M. Bickelhaupt, R. Tacke. Eur. J. Inorg. Chem. (2016) 1641.

    First-principles analysis of the charge transfer in the NMP-TCNQ molecular metal and (NMP)x(Phen)1-xTCNQ solid solutions.

    P. Alemany, E. Canadell, J.-P. Pouget. Europhys. Lett. 113 (2016) 27006.

    Sequential measurement of displacement and conduction currents in electronic devices.

    G. Albareda, F. L. Traversa, A. Benali. Fluct. Noise Lett. 15 (2016) 1640004.

    Theoretical modeling of the ligand-tuning effect over the transition temperature in four- coordinated Fe(II) molecules.

    J. Cirera, E. Ruiz. Inorg. Chem. 55 (2016) 1657.

    Non-switching 1,2-dithienylethene-based diplatinum(II) complex showing high cytotoxicity.

    A. Presa, L. Barrios, J. Cirera, L. Korrodi-Gregório, R. Pérez-Tomás, S. J. Teat, P. Gamez. Inorg. Chem. 55 (2016) 5356.

    Single-molecule magnet properties of transition-metal ions encapsulated in lacunary polyoxometalates: a theoretical study.

    D. Aravena, D. Venegas-Yazigi, E. Ruiz. Inorg. Chem. 55 (2016) 6405.

    Predetermined ferromagnetic coupling via strict control of M-O-M angles.

    M. Fondo, J. Doejo, A. M. Garcia-Deibe, J. Sanmartin-Matalobos, R. Vicente, M. S. El- Fallah, M. Amoza, E. Ruiz. Inorg. Chem. 55 (2016) 11707.

    Ferromagnetism in polynuclear systems based on non-linear [MnII2MnIII] building blocks.

    J. Cirera, Y. Jiang, L. Qin, Y.-Z. Zheng, G. Li, G. Wu, E. Ruiz. Inorg. Chem. Front. 3 (2016) 1272.

    A trapped covalent intermediate of a glycoside hydrolase on the pathway to transglycosylation. Insights from experiments and quantum mechanics/molecular mechanics simulations.

    L. Raich, V. Borodkin, W. Fang, J. Castro-López, D. van Aalten, R. Hurtado-Guerrero, C. Rovira. J. Am. Chem. Soc. 138 (2016) 3325.

    Helical folding-induced stabilization of ferromagnetic polyradicals based on triarylmethyl radical derivatives.

    D. Reta, I. de P. R. Moreira, F. Illas. J. Am. Chem Soc. 138 (2016) 5271.

    Molecular mechanisms of spin crossover in the {Fe(pz)[Pt(CN)4]} metal-organic framework upon water adsorption.

    C. H. Pham, J. Cirera, F. Paesani. J. Am. Chem. Soc. 138 (2016) 6123.

    Localization versus delocalization in chiral single component conductors of gold bis(dithiolene) complexes.

    D.G. Branzea, F. Pop, P. Auban-Senzier, R. Clérac, P. Alemany, E. Canadell, N. Avarvari. J. Am. Chem. Soc. 138 (2016) 6838.

    Highly active Au/delta-MoC and Cu/delta-MoC catalysts for the conversion of CO2: the metal/C ratio as a key factor defining activity, selectivity, and stability.

    S. Posada-Pérez, P. J. Ramírez, J. Evans, F. Viñes, P. Liu, F. Illas, J. A. Rodriguez. J. Am. Chem. Soc. 138 (2016) 8269.

    Structure of the reduced copper active site in pre-processed galactose oxidase: ligand tuning for one-electron O2 activation in cofactor biogenesis.

    R. E. Cowley, J. Cirera, M. F. Qayyum, D. Rokhsana, B. Hedman, K. O. Hodgson, D. M. Dooley, E. I. Solomon. J. Am. Chem. Soc. 138 (2016) 13219.

    Relaxation dynamics of identical trigonal bipyramidal cobalt molecules with different local symmetries and packing arrangements: magnetostructural correlations and ab initio calculations.

    T. J. Woods, M. F. Ballesteros-Rivas, S. Gomez-Coca, E. Ruiz, K. R. Dunbar. J. Am. Chem. Soc. 138 (2016) 16407.

    Kinetic Monte Carlo simulations of the water gas shift reaction on Cu(111) from density functional theory based calculations.

    H. Prats, L. Álvarez, F. Illas, R. Sayós. J. Catal. 333 (2016) 217.

    Insights from methane decomposition on nanostructured palladium.

    S. M. Kozlov, K. M. Neyman. J. Catal. 337 (2016) 111.

    Comparing the catalytic activity of the water gas shift reaction on Cu(321) and Cu(111) surfaces: step sites do not always enhance the overall reactivity.

    H. Prats, P. Gamallo, F. Illas, R. Sayós. J. Catal. 342 (2016) 75.

    Effects of electron transfer in model catalysts composed of Pt nanoparticles on CeO2(111) surface.

    S. M. Kozlov, K. M. Neyman. J. Catal. 344 (2016) 507.

    Assessment of the sampling performance of multiple-copy dynamics versus a unique trajectory.

    J. J. Pérez, M. S. Tomas, J. Rubio-Martinez. J. Chem. Inf. Model. 56 (2016) 1950.

    Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO.

    P. S. Bagus, C. Sousa, F. Illas. J. Chem. Phys. 145 (2016) 144303.

  • Performance of the TPSS functional on predicting core level binding energies of main group elements containing molecules: a good choice for molecules adsorbed on metal surfaces.
    N. Pueyo-Bellafont, F. Viñes, F. Illas. J. Chem. Theo. Comput. 12 (2016) 324.

    • Effect of the exchange-correlation potential on the transferability of Brønsted-Evans- Polanyi relationships in heterogeneous catalysis.

    J. L. C. Fajín, F. Viñes, M. N. D. S. Cordero, F. Illas, J. R. B. Gomes. J. Chem. Theo. Comput. 12 (2016) 2121.

    Magnetic coupling constants in three electrons three centers problems from effective hamiltonian theory and validation of broken symmetry-based approaches.

    D. Reta, I. de P. R. Moreira, F. Illas. J. Chem. Theo. Comput. 12 (2016) 3228.

    Effect of size and structure on the ground-state and excited-state electronic structure of TiO2 nanoparticles.

    D. Cho, K. C. Ko, O. Lamiel-Garcia, S. T. Bromley, J. Y. Lee, F. Illas. J. Chem. Theo. Comput. 12 (2016) 3751.

    On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds

    .
    S. Vela, M. Fumanal, J. Ribas-Ariño, V. Robert. J. Comput. Chem. 37 (2016) 947.

    Complexes of adamantane-based groups 13 Lewis acids and superacids: bonding analysis and thermodynamics of hydrogen splitting.

    M. El-Hamdi, M. Solà, J. Poater, A. T. Timoshkin. J. Comput. Chem. 37 (2016) 1355.

    Reaction rates in a theory of mechanochemical pathways.

    W. Quapp, J. M. Bofill. J. Comput. Chem. 37 (2016) 2467.

    Analyzing slowly exchanging protein conformations by ion mobility mass spectrometry: study of the dynamic equilibrium of prolyl oligopeptidase.

    A. López, M. Vilaseca, S. Madurga, M. Varese, T. Tarragó, E. Giralt. J. Mass Spectrom. 5 (2016) 504-511.

    Boron oxide glasses and nanocomposites: synthetic, structural and statistical approach. H. Hristov, M. Nedyalkova, S. Madurga, V. Simeonov.

    J. Mater. Sci. Technol. accepted doi: 10.1016/j.jmst.2016.07.016

    From the LiI-(CH3CN)1–10 small clusters to the solvation process in acetonitrile solutions of lithium iodide.

    M. Albertí, A. Amat, F. De Angelis, F. Pirani. J. Mol. Liq. 218 (2016) 294.

    Aqueous N-methylacetamide new analytic potentials and a molecular dynamics study.

    N. Faginas-lago, A. Lombardi, M. Albertí. J. Mol. Liq. 224 (2016) 792.

    Synthesis, characterization, crystal structures and computational studies on novel cyrhetrenyl hydrazones.

    J. Gómez, N. Leiva, R. Arancibia, J. Oyarzo, G. E. Buono-Core, A. H. Klahn, V. Artigas, M. Fuentealba, R. Bosque, G. Aullón, C. López, M. Font-Bardía, T. Calvet J. Organomet. Chem. 819 (2016) 129-137.

    Molecular dynamics simulations of small clusters and liquid hydrogen sulfide at different thermodynamic conditions.

    M. Albertí, A. Amat, A. Aguilar; F. Pirani. J. Phys. Chem. A 120 (2016) 4749.

    Dehydrohalogenation and dehydration reactions of i-C3H7Br and i-C3H7OH by sodium ions studied by guided ion beams techniques and quantum chemical methods.

    E. López, J. M. Lucas, J. de Andrés, M. Albertí, J. M. Bofill, A. Aguilar. J. Phys. Chem. A 120 (2016) 4758.

    Adsorption of hydrogen molecules on carbon nanotubes using quantum chemistry and molecular dynamics.

    N. Faginas-Lago, D. Yeni, F. Huarte, Y. Wang, M. Alcamí, F. Martin. J. Phys. Chem. A 120 (2016) 6451.

    Diffusion of H2 and D2 confined in single-walled carbon nanotubes: quantum dynamics and confinement effects.

    M. Mondelo-Martell, F. Huarte-Larrañaga. J. Phys. Chem. A 120 (2016) 6501.

    Near-edge X-ray absorption fine structure investigation of the quasi-one-dimensional organic conductor (TMTSF)2PF6.

    K. Medjanik, A. Chernenkaya, X. Kozina, S. A. Nepijko, G. Öhrwall, P. Foury-Leylekian, P. Alemany, G. Schönhense, E. Canadell, J.-P. Pouget. J. Phys. Chem. A 120 (2016) 8574.

    Reaction coordinates and pathways of mechanochemical transformations.

    W. Quapp, J. M. Bofill. J. Phys. Chem. B 120 (2016) 2644.

    Structure and properties of zirconia nanoparticles from density functional theory calculations.

    A. Ruiz-Puigdollers, F. Illas, G. Pacchioni. J. Phys. Chem. C 120 (2016) 4392.

    Atomically dispersed Pd, Ni and Pt species in ceria-based catalysts: Principal differences in stability and reactivity.

    A. Neitzel, A. Figueroba, Y. Lykhach, T. Skála, M. Vorokhta, N. Tsud, S. Mehl, K. Ševcíková, K. C. Prince, K. M. Neyman, V. Matolín, J. Libuda. J. Phys. Chem. C 120 (2016) 9852.

    Effect of nanostructuring on the reactivity of zirconia: a DFT plus U study of Au atom adsorption.

    A. Ruiz-Puigdollers, F. Illas, G. Pacchionni. J. Phys. Chem. C 120 (2016) 17604.

    Stabilization of small platinum nanoparticles on Pt-CeO2 thin film electrocatalysts during methanol oxidation.

    O. Brummel, F. Waidhas, F. Faisal, R. Fiala, M. Vorokhta, I. Khalakhan, M. Dubau, A. Figueroba, G. Kovács, H. A. Aleksandrov, G. N. Vayssilov, S. M. Kozlov, K. M. Neyman, V. Matolín, J. Libuda. J. Phys. Chem. C 120 (2016) 19723.

    Evidence for multi-polymorphic islands during epitaxial growth of ZnO on Ag(111)

    . I. Demiroglu, S. T. Bromley. J. Phys.: Condens. Matter 28 (2016) 224007.

    Local energy and power in many-particle quantum systems driven by an external electrical field.

    G. Albareda, F. L. Traversa, X. Oriols. J. Stat. Mech. Theo. Exp. 5 (2016) 054026.

    Lipid vesicle interaction with hydrophobic surfaces: a coarse-grained molecular dynamics study.

    I. Mannelli, F. Sagués, V. Pruneri, R. Reigada. Langmuir 32 (2016) 12632.

    Disclosing the ligand- and solvent-induced changes on the spin transition and optical properties of Fe(II)-indazolylpyridine complexes.

    S. Vela, C. Gourlaouen, M. Fumanal, J. Ribas-Ariño. Magnetochemistry 2 (2016) 6.

    Enzymatic cleavage of glycosidic bonds: strategies on how to setup and control a QM/MM metadynamics simulation.

    L. Raich, A. Nin-Hill, A. Ardèvol, C. Rovira. Methods Enzymol. 577 (2016) 159.

    Large conductance switching in a single-molecule device through room temperature spin- dependent transport.

    A. C. Aragones, D. Aravena, J. I. Cerda, Z. Acis-Castillo, H. Li, J. A. Real, F. Sanz, J. Hihath, E. Ruiz, I. Diez-Perez Nano Lett. 16 (2016) 218.

    Exchange coupling inversion in a high-spin organic triradical molecule.

    R. Gaudenzi, E. Burzuri, D. Reta, I. de P. R. Moreira, S. T. Bromley, C. Rovira, J. Veciana, H. S. J. van der Zant. Nano Lett. 16 (2016) 2066.

    Electrostatic catalysis of a Diels–Alder reaction.

    A. C. Aragonès, N. L. Haworth, N. Darwish, S. Ciampi, N. J. Bloomfield, G. G. Wallace, I. Diez-Perez, M. L. Coote. Nature 531 (2016) 88.

    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. Nature Chem. (2016) doi: 10.1038/nchem.2632

    Counting electrons on supported nanoparticles.

    Y. Lykhach, S. M. Kozlov, T. Skála, A. Tovt, V. Stetsovych, N. Tsud, F. Dvorák, V. Johánek, A. Neitzel, J. Myslivecek, S. Fabris, V. Matolín, K. M. Neyman, J. Libuda. Nature Mater. 15 (2016) 284.

    Simultaneous and coordinated rotational switching of all molecular rotors in a network.

    Y. Zhang, H. Kersell, R. Stefak, J. Echeverría, V. Iancu, U. G. E. Perera, Y. Li, A. Deshpande, K.–F. Braun, C. Joachim, G. Rapenne, S.–W. Hla. Nature Nanotechnol. 11 (2016) 706.

  • Size and shape trump charge in interactions of oxovanadates with self-assembled interraces: application of continuous shape measure analysis to the decavanadate anion. I. Sanchez-Lombardo, B. Baruah, S. Alvarez, K. R. Werst, N. A. Segaline, N. E. Levinger, D. C. Crans. New J. Chem. 40 (2016) 962.

    • Pyridinethiolate titanocene metalloligands and their self-assembly reactions to yield early- late metallamacrocycles.

    M. Ferrer, D. Gómez-Bautista, A. Gutiérrez, G. Orduna-Marco, L. A. Oro, J. J. Pérez- Torrente, O. Rossell, E. Ruiz. Organometallics 35 (2016) 336.

    Mechanistic investigation of iridium-catalyzed C–H borylation of methyl benzoate: Ligand effects in regioselectivity and activity.

    J. Jover, F. Maseras. Organometallics 35 (2016) 3221.

    Selective derivatization of N-terminal cysteines using cyclopentenediones.

    O. Brun, J. Agramunt, L. Raich, C. Rovira, E. Pedroso, A. Grandas. Org. Lett. 18 (2016) 4836.

    FMOC-RGDS based fibrils: atomistic details of their hierarchical assembly.

    D. Zanuy, J. Poater, M. Solà, I. Hamley, C. Alemán. Phys. Chem. Chem. Phys. 18 (2016) 1265.

    Quantum dynamics of the pick up process of atoms by superfluid helium nanodroplets: the Ne + (4He)1000 system.

    A. Vilà, M. González, R. Mayol. Phys. Chem. Chem. Phys. 18 (2016) 2016.

    Relaxation dynamics of helium nanodroplets after photodissociation of a dopant homonuclear diatomic molecule. The case of Cl2@(4He)N.

    A. Vilà, M. González, R. Mayol. Phys. Chem. Chem. Phys. 18 (2016) 2409.

    Unexpectedly large impact of van der Waals interactions on the description of heterogeneously catalyzed reactions: the water gas shift reaction on Cu(321) as a case example.

    H. Prats, P. Gamallo, R. Sayós, F. Illas. Phys. Chem. Chem. Phys. 18 (2016) 2792.

    Paramagnetic spherical nanoparticles by the self-assembly of persistent trityl radicals.

    I. Marin-Montesinos, J. C. Paniagua, A. Peman, M. Vilaseca, F. Luis, S. Van Doorslaer, M. Pons. Phys. Chem. Chem. Phys. 18 (2016) 3151.

    Reactivity of atomically dispersed Pt2+ species towards H2: Model Pt-CeO2 fuel cell catalysts.

    Y. Lykhach, A. Figueroba, M. F. Camellone, A. Neitzel, T. Skála, F. R. Negreiros, M. Vorokhta, N. Tsud, K. C. Prince, S. Fabris, K. M. Neyman, V. Matolín, J. Libuda. Phys. Chem. Chem. Phys. 18 (2016) 7672.

    Octahedral aromaticity in 2S+1A1g X6q clusters (X = Li-C and Be-Si, S = 0-3, and q = -2 to +4).

    O. El-Bakouri, M. Duran, J. Poater, F. Feixas, M. Solà. Phys. Chem. Chem. Phys. 18 (2016) 11700.

    Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2 polymorphs.

    K. C. Ko, O. Lamiel-Garcia, J. Y. Lee, F. Illas. Phys. Chem. Chem. Phys. 18 (2016) 12357.

    Impact of the water dimer on the atmospheric reactivity of carbonyl oxides.

    J. M. Anglada, A. Solé. Phys. Chem. Chem. Phys. 18 (2016) 17698.

    The quest for rationalizing the magnetism in purely organic semiquinone-bridged bisdithiazolyl molecular magnets.

    M. Fumanal, M. Deumal. Phys. Chem. Chem. Phys. 18 (2016) 20738.

    Planar vs. three-dimensional X62-, X2Y42-, and X3Y32- (X, Y = B, Al, Ba) metal clusters: an analysis of their relative energies through the turn-upside-down approach.

    O. El-Bakouri, M. Solà, J. Poater. Phys. Chem. Chem. Phys. 18 (2016) 21102.

    Can the state of platinum species be unambiguously determined by the stretching frequency of adsorbed CO probe molecule?

    H. A. Aleksandrov, K. M. Neyman, K. I. Hadjiivanov, G. N. Vayssilov. Phys. Chem. Chem. Phys. 18 (2016) 22108.

    Single oxygen vacancies of (TiO2)35 as a prototype reduced nanoparticle: implication for photocatalytic activity.

    S. Kim, K. C. Ko, J. Y. Lee, F. Illas. Phys. Chem. Chem. Phys. 18 (2016) 23755.

    Under what conditions does (SiO)N nucleation occur? A bottom-up kinetic modelling evaluation.

    S. T. Bromley, J. C. Gómez Martín, J. M. C. Plane. Phys. Chem. Chem. Phys. 18 (2016) 26913.

    Mass effects in the photodissociation of homonuclear diatomic molecules in helium nanodroplets: inelastic collision and viscous flow energy exchange regimes.

    A. Vilà, M. González. Phys. Chem. Chem. Phys. 18 (2016) 27630.

  • Reaction dynamics inside superfluid helium nanodroplets: the formation of the Ne2 molecule from Ne + Ne@(4He)N. A. Vilà, M. González. Phys. Chem. Chem. Phys. 18 (2016) 31869.

    • The reaction mechanism of polyalcohol dehydration in hot pressurized water.

    S. Ruiz-Barragan, J. Ribas-Ariño, M. Shiga. Phys. Chem. Chem. Phys. 18 (2016) 32438.

    Universal steps in quantum dynamics with time-dependent potential-energy surfaces: beyond the born-oppenheimer picture.

    G. Albareda, A. Abedi, I. Tavernelli, A. Rubio. Phys. Rev. A 94 (2016) 062511.

    Equilibrium microphase separation in the two-leaflet model of lipid membranes.

    R. Reigada, A. S. Mikhailov. Phys. Rev. E 93 (2016) 010401(R).

    Atomic and molecular collisional data for spacecraft re-entry plasmas.

    R. Celiberto, I. Armenise, M. Cacciatore, M. Capitelli, F. Esposito, P. Gamallo, R. K. Janev, A. Laganà, V. Laporta, A. Laricchiuta, A. Lombardi, M. Rutigliano, R. Sayós, J. Tennyson, J. M. Wadehra. Plasma Sources Sci. Technol. 25 (2016) 033004.

    Antiferro- to ferromagnetic crossover in diphenoxido bridged NiII2MnII complexes derived from N2O2 donor Schiff base ligands.

    P. Seth, A. Figuerola, J. Jover, E. Ruiz, A. Ghosh. Polyhedron 117 (2016) 59.

    Self-assembly of discrete metallocycles versus coordination polymers based on Cu(I) and Ag(I) ions and flexible ligands: structural diversification and luminescent properties.

    J. Vallejos, I. Brito, A. Cárdenas, M. Bolte, S, Conejeros, P. Alemany, J. Llanos. Polymers 8 (2016) 46.

    Steering the formation of supported Pt-Sn nanoalloys by reactive metal-oxide interaction.

    A. Neitzel, G. Kovács, Y. Lykhach, N. Tsud, S. M. Kozlov, T. Skála, M. Vorokhta, V. Matolín, K. M. Neyman, J. Libuda. RSC Adv. 6 (2016) 85688.

    Fractal dimension of the trajectory of a single particle diffusing in crowded media

    . L. Pitulice, D. Craciun, E. Vilaseca, S. Madurga, I. Pastor, F. Mas, A. Isvoran. Romanian Journal of Physics 61 (2016) 1276-1286.

    Exchange interactions on the highest-spin reported molecule: the mixed-valence Fe42 complex.

    D. Aravena, D. Venegas-Yazigi, E. Ruiz
    Sci. Rep. 6 (2016) 23847.

    Alteration of interleaflet coupling due to compounds displaying rapid translocation in lipid membranes.

    R. Reigada. Sci. Rep. 6 (2016) 32934.

    Tuning the electrical conductance of metalloporphyrin supramolecular wires.

    M. Noori, A. C. Aragonès, G. Di Palma, N. Darwish, S. W. D. Bailey, Q. Al-Galiby, I. Grace, D. B. Amabilino, A. González-Campo, I. Díez-Pérez, C. J. Lambert. Sci. Rep. 6 (2016) 37352.

    How carbo-benzenes fit molecules in their inner core as do biologic ion carriers.

    F. Turias, J. Poater, R. Chauvin, A. Poater. Struct. Chem. 27 (2016) 249.

    On the hydrogen adsorption and dissociation on Cu surfaces and nanorows.

    L. Álvarez-Falcón, F. Viñes, A. Notario-Estevez, F. Illas. Surf. Sci. 646 (2016) 221.

    DFT approaches to transport calculations in magnetic single-molecule devices.

    A. Martín-Rodríguez, D. Aravena, E. Ruiz. Theor. Chem. Acc. 135 (2016) 1.

    The variational nature of the gentlest ascent dynamics and the relation of a variational minimum of a curve and the minimum energy path

    .
    J. M. Bofill, W. Quapp. Theor. Chem. Acc. 134 (2016) 11.


    Performance of Minnesota functionals on predicting core-level binding energies of molecules containing main-group elements.

    N. Pueyo-Bellafont, G. Alvarez-Saiz, F. Viñes, F. Illas. Theor. Chem. Acc. 135 (2016) 35.

    A contribution to a theory of mechanochemical pathways by means of Newton trajectories.

    W. Quapp, J. M. Bofill. Theor. Chem. Acc. 135 (2016) 113.

    A force field for acetone: the transition from small clusters to liquid phase investigated by molecular dynamics simulations.

    N. Faginas-Lago, M. Albertí, A. Lombardi. Theor. Chem. Acc. 135 (2016) 161.

    The contact of graphene with Ni(111) surface: description by modern dispersive forces approaches.

    H. Muñoz-Galán, F. Viñes, J. Gebhardt, A. Görling, F. Illas. Theor. Chem. Acc. 135 (2016) 165.

    Exploring the validity of the Glidewell-Lloyd extension of Clar’s pi-sextet rule: assessment from polycyclic aromatic hydrocarbons.

    O. El-Bakouri, J. Poater, F. Feixas, M. Solà. Theor. Chem. Acc. 135 (2016) 205.

    Book Chapters and Proceedings

    QM/MM calculations on selectivity in homogeneous catalysis

    J. Jover, F. Maseras. Structure and Bonding 167 (2016) 59

    Comparison of the Cr-Cr quadruple and quintuple bonding mechanisms

    A. Falceto, S. Alvarez. Structure and Bonding 170 (2016) 249

    Modeling Magnetic Properties with Density Functional Theory-Based Methods

    J. Cirera, E. Ruiz. Molecular Magnetic Materials edited by B. Sieklucka and D. Pinkowicz (2016), 417, Wiley-VCH.

    Ab Initio Wavefunction Approaches to Spin States

    C. Sousa, C. de Graaf. Spin States in Biochemistry and Inorganic Chemistry. Influence on Structure and Reactivity (2016) Wiley.

    An Application of the Maximum Principle in Chemistry: A Method to Locate Transition States

    J. M. Bofill, W. Quapp. Theoretical & Quantum Chemistry at the Dawn’s End of 21st Century edited by R. Carbó-Dorca and T. Chakraborty (2016) Taylor & Francis Group, London.

    Electron Devices Simulation with Bohmian Trajectories

    G. Albareda, D. Marian, A. Benali, A. Alarcón, S. Moises, X. Oriols. Simulation of Transport in Nanodevices edited by F. Triozon and P. Dollfus (2016) ISTE Ltd., Wiley & Sons Inc.

    Rules of aromaticity

    F. Feixas, E. Matito, J. Poater, M. Solà. Challenges and advances in computational chemistry and physics edited by R. Chauvin, C. Lepetit, B. Silvi and E. Alikhani (2016) Springer.

    QM/MM simulations of Au nanoclusters and glutathione ligands in water solvent

    V. Rojas-Cervellera, C. Rovira, J. Akola. Proceedings of the 16th International Conference on Computational and Mathematical Methods in Science and Engineering, CMMSE (2016).

    Unraveling enzymatic mechanisms by means of computational tools: biotechnological implications in the study of glycosidases

    L. Raich, C. Rovira. Revista de la Societat Catalana de Química 15 (2016) 9.

    Modeling reactivity in metalloproteins: hydrogen peroxide decomposition by heme enzymes

    M. Alfonso-Prieto, C. Rovira. Simulating Enzyme Reactivity, 15 (2016) 453 Royal Society of Chemistry, Cambridge.

    Acetone clusters Molecular Dynamics using a semiempirical intermolecular potential

    N. Faginas-Lago, M. Albertí, A. Lombardi. Lecture Notes in Comput. Sci. 9786 (2016) 129.