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Publications 2014

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.

Optical control of enzyme enantioselectivity in solid phase.

A. Bautista-Barrufet,F. López-Gallego, V. Rojas-Cervellera, C. Rovira, M. A. Pericàs, J. M. Guisán, P. Gorostiza.

ACS Catal. 4 (2014), 1004.

Theoretical study of the free energy surface and kinetics of the hepatitis C virus NS3/NS4A serine protease reaction with the NS5A/5B substrate. Does the generally accepted tetrahedral intermediate really exist?.

J. A. Martínez-González, M. González, L. Masgrau, R. Martínez

ACS Catal. in press (dx.doi.org/10.1021/cs5011162).

Hydrogen/Deuterium Exchange-Protected Oligomers Populated during A² Fibril Formation Correlate with Neuronal Cell Death.

B. Serra-Vidal, L. Pujadas, D. Rossi, D. Soriano, S. Madurga, N. Carulla

ACS Chemical Biology 9 (2014), 2678.

Combined inhibitor free-energy landscape and structural analysis reports on the mannosidase conformational coordinate.

R. J. Williams, J. Iglesias-Fernández, J. Stepper, A. Jackson, A. J. Thompson, E. C. Lowe, J. M. White, H. J. Gilbert, C. Rovira, G. J. Davies, S. J. Williams.

Angew. Chem. Int. Ed. 53 (2014), 1087.

Fluorocarbons modulate the coordination sphere of f-element complexes.

S. Álvarez, B. Menjón

Angew. Chem. Int. Ed. 53 (2014), 2810.

Combined structural snapshots and metadynamics reveal a substrate-guided front-face reaction for polypeptide GalNAc-transferase T2.

E. Lira-Navarrete, J. Iglesias-Fernández, W. F. Zandberg, I. Compañón, Y. Kong, F. Corzana, B. M. Pinto, H. Clausen, J. M. Peregrina, D. Vocadlo, C. Rovira,R. Hurtado-Guerrero

Angew. Chem. Int. Ed. 53 (2014), 8206.

Maximum Noble-Metal Efficiency in Catalytic Materials: Atomically Dispersed Surface Platinum.

A. Bruix, Y. Lykhach, I. Matolínová, A. Neitzel, T. Skála, N. Tsud, M. Vorokhta, V. Stetsovych, K. Ševčíková, J. Mysliveček, R. Fiala, M. Václavů, K.C. Prince, S. Bruyère, V. Potin, F. Illas, V. Matolín, J. Libuda, K.M. Neyman

Angew. Chem. Int. Ed. 53 (2014), 10525.

Charge Polarization at a Au-TiC Interface and the Generation of Highly Active and Selective Catalysts for the Low-Temperature Water-Gas Shift Reaction .

J.A. Rodriguez, P.J. Ramirez, G.G. Asara, F. Viñes, J. Evans, P. Liu, J.M. Ricart, F. Illas

Angew. Chem. Int. Ed. 53 (2014), 11270.

How absorbed hydrogen affects catalytic activity of transition metals.

H.A. Aleksandrov, S.M. Kozlov, S. Schauermann, G.N. Vayssilov, K.M. Neyman

Angew. Chem. Int. Ed . 53 (2014), 13371.

Dust in brown dwarfs and extra-solar planets. IV. Assessing TiO2 and SiO nucleation for cloud formation modelling.

G. Lee, C. Helling, H. Giles, S. T. Bromley

Astronomy and Astrophysics, Accepted, in press.

Electroporation of heterogeneous lipid membranes.

R. Reigada

Biochim. et Biophys. Acta 1838 (2014), 814.

Effect of crowding by Dextrans in enzymatic reactions.

I. Pastor, C. Balcells, L. Pitulice, E. Vilaseca, S. Madurga, A. Isvoran, M. Cascante, F. Mas

Biophys. Chem. 185 (2014), 8.

Atomic Level Rendering of DNA-Drug Encounter.

M. F. Lucas, I. Cabeza de Vaca, R. Takahashi, J. Rubio-Martinez, V. Guallar

Biophys. J .105 (2014), 421.

Identifying atomic sites in N-doped pristine and defective graphene from ab initio core level binding energies.

N.P. Bellafont, D.R. Mañeru, F. Illas

Carbon 76 (2014), 155.

On the importance of thermal effects and crystalline disorder in the magnetism of benzotriazinyl-derived organic radicals.

M. Fumanal, S. Vela, J. Ribas-Arino, J.J. Novoa

Chem. Asian. J. 9 (2014), 3612.

Enantioselective preparation of δ-valerolactones using horse liver alcohol dehydrogenase.

A. Díaz-Rodríguez, J. Iglesias-Fernández, C. Rovira, V. Gotor-Fernández

ChemCatChem 6 (2014), 977.

All-round robustness of the Mn19 coordination cluster system: Experimental validation of a theoretical prediction.

A. M. Ako, Y. Lan, O. Hampe, E. Cremades, E. Ruiz, C. E. Anson, A. K. Powell

Chem. Commun. 50 (2014), 5847.

A racemic and enantiopure unsymmetric diiron(iii) complex with a chiral o-carborane-based pyridylalcohol ligand: Combined chiroptical, magnetic, and nonlinear optical properties.

F. Di Salvo, M. Y. Tsang, F. Teixidor, C. Vinas, J. G. Planas, J. Crassous, N. Vanthuyne, N. Aliaga-Alcalde, E. Ruiz, G. Coquerel, S. Clevers, V. Dupray, D. Choquesillo-Lazarte, M. E. Light, M. B. Hursthouse

Chem. Eur. J. 20 (2014), 1081.

Experimental and theoretical studies on arene-bridged metal-metal-bonded dimolybdenum complexes.

M. Carrasco, N. Curado, E. Álvarez, C. Maya, R. Peloso, M. L. Poveda, A. Rodríguez, E. Ruiz, S. Álvarez, E. Carmona

Chem. Eur. J. 20 (2014), 6092.

Elucidating the 2D magnetic topology of the “metal-radical” TTTA·Cu(hfac)2 system.

S. Vela, A. Sopena, J. Ribas-Arino, J.J. Novoa, M. Deumal

Chem. Eur. J. 20 (2014), 7083.

The Origin of the Room-Temperature Stability of [TTF]···[TTF] Long, Multicenter Bonds Found in Functionalized p -[R-TTF](2)(2+) Dimers Included in the Cucurbit[8]uril Cavity.

M. Capdevila-Cortada, J.S. Miller, J.J. Novoa

Chem. Eur. J. 20 (2014), 7784.

S=1/2 one dimensional random-exchange ferromagnetic zigzag ladder, which exhibits competing interactions in a critical regime.

S.N. Herringer, M. Deumal, J. Ribas-Arino, J.J. Novoa, C.P. Landee, J.L. Wikaira, M.M. Turnbull

Chem. Eur. J . 20 (2014), 8355.

Two C3-symmetric Dy3III complexes with triple di-μ-methoxo-μ-phenoxo bridges, magnetic ground state, and single-molecule magnetic behavior.

M. M. Haenninen, A. J. Mota, D. Aravena, E. Ruiz, R. Sillanpaeae, A. Camon, M. Evangelisti, E. Colacio

Chem. Eur. J. 20 (2014), 8410.

Molecular mechanism of a hotdog-fold Acyl-CoA thioesterase.

D. Cantu, A. Ardèvol, C. Rovira, P. Reilly

Chem. Eur. J. 20 (2014), 9045.

Multistep pi Dimerization of Tetrakis(n-decyl) heptathienoacene Radical Cations: A Combined Experimental and Theoretical Study.

C.C. Ferron, M. Capdevila-Cortada, R. Balster, F. Hartl, W.J. Niu, M.Q. He, J.J. Novoa, J.T.L. Navarrete, V. Hernández, M.C.R. Delgado

Chem. Eur. J. 20 (2014), 10351.

Characterization of a robust Co(II) fluorescent nanomagnet deposited intacto on HOPG.

M.J. Heras Ojea, D.R. Mañeru, L. Rosado, J.A. Zuazo, G.R. Castro, S. Tewary, G. Rajamaran, G. Aromí, E. Jiménez, E.C. Sañudo

Chem. Eur. J. ,20 (2014), 10439.

Guest modulation of spin-crossover transition temperature in a porous iron(ii) metal organic framework: Experimental and periodic DFT studies.

D. Aravena, Z. A. Castillo, M. C. Muñoz, A. B. Gaspar, K. Yoneda, R. Ohtani, A. Mishima, S. Kitagawa, M. Ohba, J. A. Real, E. Ruiz

Chem. Eur. J. 20

(2014), 12864.

Rational electrostatic design of easy-axis magnetic anisotropy in a Zn(II)-Dy(III)-Zn(II) single-molecule magnet with a high energy barrier.

I. Oyarzábal, J. Ruiz, J. M. Seco, M. Evangelisti, A. Camon, E. Ruiz, D. Aravena, E. Colacio

Chem. Eur. J. 20 (2014), 14262.

Distortions of π-coordinated arenes with anionic character.

A. Falceto, D. Casanova, P. Alemany, S. Álvarez

Chem. Eur. J. 20 (2014), 14674.

HOMO Stabilisation in π-Extended Dibenzotetrathiafulvalene Derivatives for Their Application in Organic Field-Effect Transistors.

Y. Geng, R. Pfattner, A. Campos, W. Wang, O. Jeannin, J. Hauser, J. Puigdollers, S. T. Bromley, S. Decurtins, J. Veciana, C. Rovira, M. Mas-Torrent, and S.-X. Liu

Chem. Eur. J. 20 (2014), 14754.

Experimental and computational studies of the molybdenum-flanking arene interaction in quadruply bonded dimolybdenum complexes with terphenyl ligands.

M. Carrasco, I. Mendoza, E. Álvarez, A. Grirrane, C. Maya, R. Peloso, A. Rodríguez, A. Falceto, S. Álvarez, E. Carmona

Chem. Eur. J. (2014), doi: 10.1002/chem.2014040573.

Exploring excited-state tunability in luminescent tris-cyclometalated platinum(IV) complexes: Synthesis of heteroleptic derivatives and computational calculations.

F. Julia, G. Aullón, D. Bautista, P. González-Herrero

Chem. Eur. J. (2014), doi: 10.1002/chem.201404583.

Further theoretical insight into the reaction mechanism of the hepatitis C NS3/NS4A serine protease.

J. A. Martínez-González, A. Rodríguez, M. P. Puyuelo, M. González, R. Martínez.

Chem. Phys. Lett. in press (dx.doi.org/10.1016/j.cplett.2014.11.041).

Understanding the reactivity of metallic nanoparticles: beyond the extended surface model for catalysis.

F. Viñes, J.R.B. Gomes, F. Illas

Chem. Soc. Rev. 43 (2014), 4922.

A spectrophotometer-based diffusivity assay reveals that diffusion hindrance of small molecules in extracellular matrix gels used in 3D cultures is dominated by viscous effects.

R. Galgoczy, I. Pastor, A. Colom, R. Sunyer, A. Giménez, F. Mas, J. Alcaraz

Coll. Surf. B-Biointerfaces 120 (2014), 200.

Spin state behavior of iron(ii)/dipyrazolylpyridine complexes. New insights from crystallographic and solution measurements.

L. J. K. Cook, R. Mohammed, G. Sherborne, T. D. Roberts, S. Álvarez, M. Halcrow

Coord. Chem. Rev. (2014), ref. CCR-D-14-00100.

The polymorphism of a triarylphosphine oxide: a case of missing isomers.

C. Puigjaner, S. Vela, M. Font-Bardia, J.J. Novoa

CrystEngComm 16 (2014) 8214.

The nature of the C-Cl···Cl-C intermolecular interactions found in molecular crystals: a general theoretical-database study covering the 2.75-4.0 angstrom range.

M. Capdevila-Cortada, J. Castello, J.J. Novoa

CrystEngComm 16 (2014), 8232.

C-H···BF2O2 interactions in crystals: a case for boron hydrogen bonding?

P. Alemany, A. D’Aléo, M. Giorgi, E. Canadell, F. Fages

Cryst. Growth Des. 14 (2014), 3700.

Highly fluorescent complexes with 3-isocyanoperylene and n-(2,5-di-tert-butylphenyl)-9-isocyano-perylene-3,4-dicarboximide.

S. Lentijo, J. E. Exposito, G. Aullón, J. A. Miguel, P. Espinet

Dalton Trans. 43 (2014), 10885.

The effect of thermal motion on the electron localization in metal-to-ligand charge transfer excitations in [Fe(bpy)3]2+ .

A. Domingo, C. Sousa, C. de Graaf

Dalton Trans. 43 (2014), 17838.

Copper(II) complexes of bis(aryl-imino)acenaphthene ligands: Synthesis, structure, DFT studies and evaluation in reverse ATRP of styrene.

C. Fliedel, V. Rosa, C. I. M. Santos, P. J. González, R. M. Almeida, C. S. B. Gomes, P. T. Gomes, M. A. N. D. A. Lemos, G. Aullón, R. Welter, T. Avilés

Dalton Trans. 43 (2014), 13041.

New ‘Aggregation Induced Emission (AIE)’ Active Cyclometalated Iridium(III) Based Fluorescent Sensors: High Sensitivity for Mercury(II) Ions

P. Alam, G. Kaur, C. Climent, S. Pasha, D. Casanova, P. Alemany, A. R. Choudhury, I. R. Laskar

Dalton Trans. 43 (2014), 16431.

Microwave-Assisted Synthesis of Substituted Pyrrolo[2,3-d]pyrimidines

V. Prieur, J. Rubio-Martínez, M. Font-Bardia, G. Guillaumet, M. Dolors Pujol

Eur. J. Org. Chem . 7 (2014), 1514.

Applied Bohmian mechanics.

A. Benseny, G. Albareda, Á. S. Sanz, J. Mompart, X. Oriols.

Eur. Phys. J. D 68 (2014), 286.

Potassium ions surrounded by aromatic rings: molecular dynamics of the first solvation shell.

M.Alberti, A. Aguilar and J. M. C. Marques

Eur. Phys. J. D 68 (2014), 364.

Spin-crossover behavior in two new supramolecular isomers.

Z. Yan, Z.-P. Ni, F.-S. Guo, J.-Y. Li, Y.-C. Chen, J.-L. Liu, W.-Q. Lin, D. Aravena, E. Ruiz, M.-L. Tong

Inorg. Chem. 53 (2014), 201.

Computational insights on the geometrical arrangements of Cu(II) with a mixed-donor N3S3 macrobicyclic ligand.

A. G. Algarra, G. Aullón, P. V. Bernhardt, M. Martínez

Inorg. Chem. 53 (2014), 512.

Huge magnetic anisotropy in a trigonal-pyramidal nickel(II) complex.

S. Gómez-Coca, E. Cremades, N. Aliaga-Alcalde, E. Ruiz

Inorg. Chem. 53 (2014), 676.

Linear or cyclic clusters of Cu(II) with a hierarchical relationship.

G.A. Craig, M. Schütze, D. Aguilà, O. Roubeau, J. Ribas-Arino, S. Vela, S.J. Teat, G. Aromí

Inorg. Chem . 53 (2014), 3290.

On the van der Waals radii of noble gases.

J. Vogt, S. Álvarez

Inorg. Chem. 53 (2014), 9260.

Ferro- to antiferromagnetic crossover angle in diphenoxido- and carboxylato-bridged trinuclear Ni(II)2-Mn(II) complexes: Experimental observations and theoretical rationalization.

P. Seth, A. Figuerola, J. Jover, E. Ruiz, A. Ghosh

Inorg. Chem. 53 (2014), 9296.

Structural and magnetic diversity based on different imidazolate linkers in Cu(II)-azido coordination compounds.

A. Chakraborty, S. R. Lingampalli, A. Kumari, J. Ribas, J. Ribas-Arino, T.K. Maji

Inorg. Chem . 53 (2014), 11991.

Stereochemistry of complexes with double and triple metal-ligand bonds: A continuous shape measures analysis.

S. Álvarez, B. Menjón, A. Falceto, D. Casanova, P. Alemany

Inorg. Chem. 53 (2014), 12151.

Nature of Holes, Oxidation States, and Hypervalency in Covellite (CuS).

S. Conejeros, I.d.P.R. Moreira, P. Alemany, E. Canadell.

Inorg. Chem. 53 (2014), 12402.

Ion mobility and Top-down MS complementary approaches for the structural analysis of protein models bound to anticancer metallodrugs.

E. Escribano, S. Madurga, M. Vilaseca, V. Moreno

Inorganica Chimica Acta 423 (2014), 60.

Adsorption of H2S on carbonaceous materials of different dimensionality.

E. Ashori, F. Nazari, F. Illas

Int. J. Hydrogen Ener. 39 (2014), 6610.

Effect of metal complexation on the conductance of single-molecular wires measured at room temperature.

J. Ponce, C. R. Arroyo, S. Tatay, R. Frisenda, P. Gavina, D. Aravena, E. Ruiz, H. S. J. van der Zant, E. Coronado

J. Am. Chem. Soc. 136 (2014), 8314.

Unexpected Reactivity of Amidogen Radical in the Gas Phase Degradation of Nitric Acid.

J.M. Anglada, S. Olivella, A. Solé

J. Am. Chem. Soc. 136 (2014), 6834.

An ionizable triptophane residue imparts catalase activity to a peroxidase core.

P. C. Loewen, X. Carpena, P. Vidossich, I. Fita, C. Rovira

J. Am. Chem. Soc. 136 (2014), 7249. JACS Spotlight.

Generalized Bronsted-Evans-Polanyi relationships and descriptors for O-H bond cleavage of organic molecules on transition metal surfaces.

J.L.C. Fajín, M.N.D.S. Cordeiro, F. Illas, J.R.B. Gomes

J. Catal. 313 (2014), 24.

Molecular Topology Applied to the Discovery of 1Benzyl-2-(3-fluorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)2H pyrrole-5-one as a Non-Ligand-Binding-Pocket Antiandrogen.

L. Caboni, M. Gálvez-Llompart, J. Gálvez, F. Blanco, J. Rubio-Martinez, D. Fayne, D. G. Lloyd

J. Chem. Inf. Model. 54 (2014), 2953.

Experimental guided ion beam and ab initio studies of the reactive processes in gas phase i-C3H7Br and i-C3H 7OH collisions with potassium ions.

E. López, J. M. Lucas, J. de Andrés, M. Albertí, J. M. Bofill, D. Bassi, A. Aguilar.

J. Chem. Phys. 141 (2014), 164310.

Diradicals acting through diamagnetic phenylene vinylene bridges: Raman spectroscopy as a probe to characterize spin delocalization.

S.R. González, B. Nieto-Ortega, R.C.G. Cano, V. Lloveras, J.J. Novoa, F.Mota, J. Vidal-Gancedo, C. Rovira, J. Veciana, E. Del Corro, M. Taravillo, V.G. Baonza, J.T.L. Navarrete, J. Casado

J. Chem. Phys. 140 (2014), 164903.

Computational approach to the study of thermal spin crossover phenomena.

A. Rudavskyi, C. Sousa, C. de Graaf, R.W.A. Havenith, R. Broer

J. Chem. Phys. 140 (2014), 184318.

Quantum dynamical study of the O(1D) + CH4 → CH3 + OH atmospheric reaction.

R. Ben Bouchrit, M. Jorfi, D. Ben Abdallah, N. Jaidane, M. González, B. Bussery-Honvault, P. Honvault.

J. Chem. Phys. 140 (2014), 244315.

The Triplet-Singlet Gap in the m-Xylylene Radical: A Not So Simple One.

D. Reta-Mañeru, K.P. Pal, I.d.P.R. Moreira, S.N. Datta, F. Illas

J. Chem. Theory Comput. 10

(2014), 335.

Assessing the performance of CASPT2 and DFT methods for the description of long, multicenter bonding in dimers between radical ions.

M. Capdevila-Cortada, J. Ribas-Arino, J.J. Novoa

J. Chem. Theory Comput . 10 (2014), 650.

Bulk Properties of Transition Metals: A Challenge for the Design of Universal Density Functionals.

P. Janthon, S.J. Luo, S.M. Kozlov, F. Viñes, J. Limtrakul, D.G. Truhlar, F. Illas

J. Chem. Theory Comput. 10 (2014), 3832.

Oxygen vacancies in self-assemblies of ceria nanoparticles.

M.A. Sk, S.M. Kozlov, K.H. Lim, A. Migani, K.M. Neyman

J. Mater. Chem. A 2 (2014), 18329.

Facile tuning of the aggregation-induced emission wavelength in a common framework of a cyclometalated iridium(III) complex: micellar encapsulated probe in cellular imaging

P. Alam, P. Das, C. Climent, M. Karanam, D. Casanova, A. R. Choudhury, P. Alemany, N. R. Jana, I. R. Laskar

J. Mater. Chem. C 2 (2014), 5615.

Level Sets as Progressing Waves: an Example for Wake-Free Waves in Every Dimension.

W. Quapp, J. M. Bofill

J. Math. Chem. 52 (2014), 654.

Some remarks on the extended Gentlest Ascent Dynamics Model

J. M. Bofill, W. Quapp, E. Bernuz

J. Math. Chem. Accepted, DOI: 10.1007/s10910-014-0409-y

Design of an interface peptide as new inhibitor of human glucose-6-phosphate dehydrogenase

C. Obiol-Pardo, G. Alcarraz-Vizán, S. Díaz-Moralli, M. Cascante, J. Rubio-Martinez

Journal of Molecular Graphics and Modelling 49 (2014), 110.

Molecular dynamics analysis of the interaction between the human Bcl6 BTB domain and its SMRT, NcoR and BCOR corepresors: The quest for a consensus dynamic pharmacophore.

J.M. Granadino-Roldán, C. Obiol-Pardo, M. Pinto, A. Garzón, J. Rubio-Martínez

Journal of Molecular Graphics and Modelling 50 (2014), 142.

Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO 2 reduction .

B. Pascucci, G.S. Otero, P.G. Belelli, F. Illas, M.M. Branda

J. Mol. Model. 20 (2014), 24.

ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface.

P. Gamallo, H.Prats, R.Sayós

J. Mol. Model .20 (2014), 2160.

An innovative synergistic grid approach to the computational study of protein aggregation mechanisms.

N. Faginas-Lago, M. Albertí, A. Costantini, A. Laganà, A. Lombardi, L. Pacifici.

J. Mol. Model. 20 (2014), 2226.

Nanoparticles of Ni(II) and Co(II) Metallo-Organic Molecular Materials.

M.J. Heras Ojea, A. Pons-Balagué, D. Reta-Mañeru, E.C. Sañudo

J. Nanopart. Res. 16 (2014), 2209.

Structure and Properties of Nitrogen-Rich 1,4-Dicyanotetrazine, C4N6: A Comparative Study with Related Tetracyano Electron Acceptors.

H.L. Vo, J.L. Arthur, M. Capdevila-Cortada, S.H. Lapidus, P.W. Stephens, J.J. Novoa, A.M. Arif, R.K. Nagi, M.H. Bartl, J.S. Miller

J. Org. Chem . 79 (2014), 8189.

Benzene-Hydrogen Bond (C6H6-HX) Interactions: the Influence of the X Nature on Their Strength and Anisotropy.

M.Alberti, A. Aguilar, F. Huarte-Larrañaga, J. Lucas, and F. Pirani

J. Phys. Chem. A 118 (2014), 1651.

Optical Properties of 4Bromobenzaldehyde Derivatives in Chloroform Solution

C. Climent, P. Alemany, D. Lee, J. Kim, D. Casanova

J. Phys. Chem. A 118 (2014), 6914.

Theoretical Study of Hydrogen Permeation through Mixed NiO-MgO Films Supported on Mo(100): Role of the Oxide-Metal Interface.

D. Torres, F. Illas, P. Liu

J. Phys. Chem. A 118 (2014), 5756.

Quantum dynamics of the reaction H(2S) + HeH+(X1S+) à H2+ (X2Sg+ ) + He(1S) from cold to hyperthermal energies: time-dependent wavepacket study and comparison with time-independent calculations.

P.Gamallo, S. Akpinar, P. Defazio, C. Petrongolo

J. Phys. Chem. A 118 (2014), 6451.

Binding of the antitubercular pro-drug isoniazid in the heme access channel of catalase-peroxidase (KatG). A combined structural and metadynamics investigation.

P. Vidossich, P. C. Loewen, X. Carpena, G. Fiorin, I. Fita, C. Rovira

J. Phys. Chem. B 118 (2014), 2924.

Macromolecular crowding effect upon in vitro enzyme kinetics: Mixed activation-diffusion control of the oxidation of NADH by pyruvate catalyzed by lactate dehydrogenase .

C. Balcells, I. Pastor, E. Vilaseca, S. Madurga, M. Cascante, F. Mas

J. Phys. Chem. B 118 (2014), 4062.

Effects of Dimethyl Sulfoxide on Lipid Membrane Electroporation.

M.L. Fernández, R. Reigada

J. Phys. Chem. B 118 (2014), 9306.

Hydroxyl Identification on ZnO by Infrared Spectroscopies: Theory and Experiments.

F. Viñes, A. Iglesias-Juez, F. Illas, M. Fernandez-Garcia.

J. Phys. Chem. C 118 (2014), 1492.

Ionic Liquid Chiral Resolution: Methyl 2-Ammonium Chloride Propanoate on Al(854)S Surface.

N. Jalili, N. Ansari, F. Viñes, F. Illas, F. Nazari

J. Phys. Chem. C 118 (2014), 1568.

DFT Study on Ce-Doped Anatase TiO2: Nature of Ce3+ and Ti3+ Centers Triggered by Oxygen Vacancy Formation .

A.R. Albuquerque, A. Bruix, I.M.G. dos Santos, J.R. Sambrano, F. Illas

J. Phys. Chem. C 118 (2014), 9677.

Relative Stability of F-Covered TiO2 Anatase (101) and (001) Surfaces from Periodic DFT Calculations and ab Initio Atomistic Thermodynamics .

O. Lamiel-Garcia, S. Tosoni, F. Illas

J. Phys. Chem. C 118 (2014), 13667.

Adsorbed and subsurface absorbed hydrogen atoms on bare and MgO(100)-supported Pd and Pt nanoparticles.

S.M. Kozlov, H.A. Aleksandrov, K.M. Neyman

J. Phys. Chem. C 118 (2014), 15242.

New Insights into the Structure of the C-Terminated beta-Mo2C (001) Surface from First-Principles Calculations.

G.G. Asara, A. Roldán, J.M. Ricart, J.A. Rodriguez, F. Illas, N.H. de Leeuw

J. Phys. Chem. C 118 (2014), 19224.

Chloroform alters interleaflet coupling in lipid bilayers: an entropic mechanism.

R. Reigada, F. Sagués

J. Royal Soc Interface Accepted, in press

The Molecular Stirrer Catalytic Effect in Methane Ice Formation.

N. Faginas Lago, M. Albertí, A. Laganà, A. Lombardi, L. Pacifici, A. Constantini

Lecture Notes on Computer Science 8579 (2014), 585.

Fermi surface and effect of high magnetic fields
on the metal–semimetal Peierls-like transition of (TSeT)2Cl

V. Laukhin, A. Audouard, D. Vignolles, L. Drigo, P. Alemany, E. Canadell

Low Temp. Phys . 40 (2014), 307.

Monte Carlo simulations of enzymatic reactions in crowded media. Effect of the enzyme-obstacle relative size.

L. Pitulice, E. Vilaseca, I. Pastor, S. Madurga, J.L. Garcés, A. Isvoran, F. Mas

Math. Bios. 251 (2014), 72.

Remarks on the Exact Energy Functional for Fermions: an Analysis using the Löwdin Partitioning Technique.

M. Caballero, I. de P. R. Moreira, J. M. Bofill

Mol. Phys. 112 (2014), 809.

A DFT study of oxygen dissociation on platinum based nanoparticles.

P.C. Jennings, H.A. Aleksandrov, B.G. Pollet, K.M. Neyman, R.L. Johnston

Nanoscale 6 (2014), 1153.

Bandgap engineering through nanoporosity.

I. Demiroglu, S. Tosoni, F. Illas, S.T. Bromley

Nanoscale 6 (2014), 1181.

Vacancy patterning and patterning vacancies: controlled self-assembly of fullerenes on metal surfaces.

A. Kaiser, F. Viñes, F. Illas, M. Ritter, F. Hagelberg, M. Probst.

Nanoscale 6 (2014), 10850.

From monomer to monolayer: a global optimisation study of (ZnO)n nanoclusters on the Ag surface

I. Demiroglu, S. M. Woodley, A. A. Sokol, and S. T. Bromley

Nanoscale 6 (2014), 14754.

Intermolecular interactions, entropy, and melting of polyhedranes.

S. Shaik, S. Álvarez

Nature Chem. (2014), tracking number NCHEM-14111882.

Origin of slow magnetic relaxation in Kramers ions with non-uniaxial anisotropy.

S. Gómez-Coca, E. Cremades, E. Ruiz, A. Urtizberea, P. J. Alonso, A. Camon, F. Luis

Nature Commun. 5 (2014), 4300.

The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials.

S. Vela, F. Mota, M. Deumal, R. Suizu, Y. Shuku, A. Mizuno, K. Awaga, M. Shiga, J.J. Novoa, J. Ribas-Arino.

Nature Commun . 5 (2014), 4411.

Molecular Physics of Elementary Processes relevant to Hypersonics: atom-molecule, molecule-molecule and atom-surface processes.

A. Laganà, A. Lombardi, F. Pirani, P. Gamallo, R.Sayós, I. Armenise, M. Cacciatore, F. Esposito, M. Rutigliano

Open Plasma Physics Journal 7 (2014), 48.

Molecular dipole, dye structure and electron lifetime relationship in efficient dye sensitized solar cells based on donor-π-acceptor organic sensitizers.

C. Climent, L. Cabau, D. Casanova, P. Wang, E. Palomares

Org. Electron. 15 (2014), 3162.

Electronic and structural effects of low-hapticity coordination of arene rings to transition metals.

A. Falceto, E. Carmona, S. Álvarez

Organometallics 33 (2014), 6660.

Charge transport properties of spin crossover systems.

E. Ruiz

Phys. Chem .Chem. Phys. 16 (2014), 14.

Challenges in modelling the reaction chemistry of interstellar dust.

S. T. Bromley, T. P. M. Goumans, E. Herbst, A. P. Jones and B. Slater

Phys. Chem. Chem. Phys. (Perspective) 74 (2014), 58.

Coupling of conformational and ionizatin equilibria in linear poly(ethylenimine): a study based on site binding/rotational isomeric state (SBRIS) model.

J.L. Garcés, S. Madurga, M. Borkovec

Phys. Chem. Chem. Phys. 16 (2014) 4626.

Hydrogen storage on metal oxide model clusters using density-functional methods and reliable van der Waals corrections.

J. Gebhardt, F. Viñes, P. Bleiziffer, W. Hieringer, A. Görling.

Phys. Chem. Chem. Phys. 1 6 (2014), 5382.

Understanding the effect of vibrational excitation in reaction Dynamics: Ne + H2+ (v=0-17, j=1) à NeH+ + H, Ne + H+ + H proton transfer and dissociation cross sections.

P. Gamallo, R. Martínez, José D. Sierra, M. González.

Phys. Chem .Chem. Phys. 16 (2014), 6641.

O vacancies on steps on CeO2(111) surface.

S.M. Kozlov, K.M. Neyman

Phys. Chem. Chem. Phys . 16 (2014), 7823.

A study on adatom transport through (√3×√3)-R30 degrees-CH3S self-assembled monolayers on Au(111) using first principles calculations .

D. Paulius, D. Torres, F. Illas, W.E. Archibald

Phys. Chem. Chem. Phys .16 (2014), 10850.

A Fullerene-Carbene Adduct as a Crystalline Molecular Rotor: Remarkable Behavior of a Spherically-Shaped Rotator

A. Lorbach, E. Maverick, A. Carreras,P. Alemany, G. Wu, M.A. Garcia-Garibay, G.C. Bazan

Phys. Chem. Chem. Phys. 16 (2014), 12980.

The bending machine: CO2 activation and hydrogenation on d-MoC(001) and b-Mo2C(001) surfaces .

S. Posada-Pérez, F. Viñes, P.J. Ramirez, A.B. Vidal, J.A. Rodriguez, F. Illas

Phys. Chem. Chem. Phys. 1 6 (2014), 14912.

Atmospheric formation of the NO3 radical from gas-phase reaction of HNO3 acid with the NH2 radical: proton-coupled electron-transfer versus hydrogen atom transfer mechanisms.

J.M. Anglada, S. Olivella, A. Solé

Phys. Chem. Chem. Phys. 16 (2014) 19437.

Line defects and induced doping effects in graphene, hexagonal boron nitride and hybrid BNC.

N. Ansari, F. Nazari, F. Illas

Phys. Chem. Chem. Phys. 1 6 (2014), 21473.

Potential energy surfaces and quasiclassical trajectory study of the O + H2+ à OH+ + H, OH + H+ proton and hydrogen atom transfer reactions and isotopic variants (D2+, HD+).

M. Paniagua, R. Martínez, P. Gamallo, M. González

Phys. Chem. Chem. Phys . 16 (2014), 23594.

DFT studies of oxygen dissociation on the 116-atom platinum truncated octahedron particle.

P.C. Jennings, H.A. Aleksandrov, K.M. Neyman, R.L. Johnston

Phys. Chem. Chem. Phys . 16 (2014), 26539.

Insights into the crystal-packing effects on the spin crossover of [FeII(1-bpp)]2+-based materials.

S. Vela, J.J. Novoa, J. Ribas-Arino

Phys. Chem. Chem. Phys . 16 (2014), 27012.

Trends in the adsorption and reactivity of hydrogen on magnesium silicate nanoclusters.

I. Oueslati, B. Kerkenia and S. T. Bromley

Phys. Chem. Chem. Phys. Accepted, in press.

Electronic structure and anion ordering in (TMTSF)2ClO4 and (TMTSF)2NO3: a first principles study

P. Alemany, J.P. Pouget, E. Canadell

Phys. Rev. B 89 (2014), 155124.

Charge density wave – metal coexistence in the quasi-one dimensional organic conductor TTF[Ni(dmit)2]2.

W. Kaddour, H. Raffy, M. Monteverde, P. Auban-Senzier, J.-P. Pouget, C.R. Pasquier, P. Alemany, E. Canadell, L. Valade

Phys. Rev. B 89 (2014), 205132.

Correlated Electron-Nuclear Dynamics with Conditional Wave Functions.

G. Albareda, H. Appel, I. Franco, A. Abedi, Á. Rubio.

Phys. Rev. Lett. 113 (2014), 083003.

A molecular dynamics simulation of hydrogen atoms collisions on an H-preadsorbed silica surface.

M. Rutigliano, P. Gamallo, R.Sayós, S. Orlandini, M. Cacciatore

Plasma Sources Science and Technology 23

(2014), 045016

The effect of tensile stress on the conformational free energy landscape of disulfide bonds.

P. Anjukandi, P. Dopieralski, J. Ribas-Arino, D. Marx

PLOS One 9 (2014), e108812.

Theoretical approach to the structure, energy and electronic spectroscopy of O@(4He)N doped nanodroplets.

A. Vilà, M. González, R. Mayol, M. Paniagua.

RSC Adv. 4 (2014), 44972.

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene:coronene as a case.

M.B. Yeamin, N. Faginas-Lago, M. Albertí, I.G. Cuesta, J. Sánchez-Marín, A. Sánchez

RSC Advances 4 (2014), 54447.

A DF-vdW study of the CH4 adsorption on different Ni surfaces.

S. González, F. Viñes, J.F. Garcia, Y. Erazo, F. Illas Surf. Sci. 625 (2014), 64.

Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals.

A.K. Pal, D. Reta-Mañeru, I.A. Latif, I.D.R. Moreira, F. Illas, S.N. Datta Theor. Chem. Acc. 133 (2014), 1472.

Locating Saddle Points of any Index on Potential Energy Surfaces by the Generalized Gentlest Ascent Dynamics.

W. Quapp, J. M. Bofill Theor. Chem. Acc. 133 (2014), 1510.

Fundamentals of Methanol Synthesis on Metal Carbide Based Catalysts: Activation of CO2 and H2.

S. Posada-Pérez, F. Viñes, J.A. Rodriguez, F. Illas Top. Catal. ,(2014) Accepted, in press.

Theoretical and Computational Aspects of Magnetic Organic Molecules. S.N. Datta, C.O. Trindle, F. Illas Theoretical and Computational Aspects of Magnetic Organic Molecules (2014) (Imperial College Press, World Scientific Publishing, Londres)

Chemical bonding in solids. P. Alemany, E. Canadell The Nature of the Chemical Bond Revisited, G. Frenkin, S. Shaik, Eds. (2014) 445 (Wiley-VCH, Weinheim)

Car-Parrinello simulations of chemical reactions in proteins. C. RoviraProtein Modelling (2014) 51 (Springer, Switzerland)