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Publications 2011

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.

2011

  • Zwijnenburg, M.A., Sousa, C., Illas, F., Bromley, S.T., 2011. The fate of optical excitations in small polyhedral ZnS clusters: A theoretical study of the excitation and localization of electrons in Zn4S4 and Zn6S6. J. Chem. Phys. 134.
  • Zwijnenburg, M.A., Illas, F., Bromley, S.T., 2011. The fate of optical excitations in small hydrated ZnS clusters: a theoretical study into the effect of hydration on the excitation and localisation of electrons in Zn4S4 and Zn6S6. PCCP Phys. Chem. Chem. Phys. 13, 9311-9317.
  • Zwijnenburg, M.A., Bromley, S.T., 2011. Structure direction in zinc oxide and related materials by cation substitution: an analogy with zeolites. J. Mater. Chem. 21, 15255-15261.
  • Zwijnenburg, M.A., Bromley, S.T., 2011. Structural richness of ionic binary materials: An exploration of the energy landscape of magnesium oxide. Phys. Rev. B 83.
  • Zimmerman, P.M., Bell, F., Casanova, D., Head-Gordon, M., 2011. Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets. J. Am. Chem. Soc. 133, 19944-19952.
  • Wannarit, N., Siriwong, K., Chaichit, N., Youngme, S., Costa, R., Moreira, I.d.P.R., Illas, F., 2011. New Series of Triply Bridged Dinuclear Cu(II) Compounds: Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Study. Inorg. Chem. 50, 10648-10659.
  • Vilaseca, E., Pastor, I., Isvoran, A., Madurga, S., Garces, J.-L., Mas, F., 2011. Diffusion in macromolecular crowded media: Monte Carlo simulation of obstructed diffusion vs. FRAP experiments. Theor. Chem. Acc. 128, 795-805.
  • Vilaseca, E., Isvoran, A., Madurga, S., Pastor, I., Lluis Garces, J., Mas, F., 2011. New insights into diffusion in 3D crowded media by Monte Carlo simulations: effect of size, mobility and spatial distribution of obstacles. PCCP Phys. Chem. Chem. Phys. 13, 7396-7407.
  • Vidossich, P., Carpena, X., Loewen, P.C., Fita, I., Rovira, C., 2011. Oxygen Binding to Catalase-Peroxidase. J. Phys. Chem. Lett. 2, 196-200.
  • Vela, S., Huarte-Larranaga, F., 2011. A molecular dynamics simulation of methane adsorption in single walled carbon nanotube bundles. Carbon 49, 4544-4553.
  • Vayssilov, G.N., Mihaylov, M., St Petkov, P., Hadjiivanov, K.I., Neyman, K.M., 2011. Reassignment of the Vibrational Spectra of Carbonates, Formates, and Related Surface Species on Ceria: A Combined Density Functional and Infrared Spectroscopy Investigation. J. Phys. Chem. C 115, 23435-23454.
  • Vayssilov, G.N., Migani, A., Neyman, K., 2011. Density Functional Modeling of the Interactions of Platinum Clusters with CeO2 Nanoparticles of Different Size. J. Phys. Chem. C 115, 16081-16086.
  • Vayssilov, G.N., Lykhach, Y., Migani, A., Staudt, T., Petrova, G.P., Tsud, N., Skala, T., Bruix, A., Illas, F., Prince, K.C., Matolin, V., Neyman, K.M., Libuda, J., 2011. Support nanostructure boosts oxygen transfer to catalytically active platinum nanoparticles. Nat. Mater. 10, 310-315.
  • Valero, R., Illas, F., Truhlar, D.G., 2011. Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory. J. Chem. Theory Comput. 7, 3523-3531.
  • Syzgantseva, O.A., Gonzalez-Navarrete, P., Calatayud, M., Bromley, S., Minot, C., 2011. Theoretical Investigation of the Hydrogenation of (TiO2)(N) Clusters (N=1-10). J. Phys. Chem. C 115, 15890-15899.
  • Sanchez, L., Madurga, S., Pukala, T., Vilaseca, M., Lopez-Iglesias, C., Robinson, C.V., Giralt, E., Carulla, N., 2011. A beta 40 and A beta 42 Amyloid Fibrils Exhibit Distinct Molecular Recycling Properties. J. Am. Chem. Soc. 133, 6505-6508.
  • Ruiz, E., 2011. Exchange Coupling Constants using Density Functional Theory: Long-Range Corrected Functionals. J. Comput. Chem. 32, 1998-2004.
  • Roldan, A., Ricart, J.M., Illas, F., 2011. Origin of the size dependence of Au nanoparticles toward molecular oxygen dissociation. Theor. Chem. Acc. 128, 675-681.
  • Roldan, A., Illas, F., Tarakeshwar, P., Mujica, V., 2011. Stability and Quenching of Plasmon Resonance Absorption in Magnetic Gold Nanoparticles. J. Phys. Chem. Lett. 2, 2996-3001.
  • Rodriguez, J.A., Liu, P., Takahashi, Y., Vines, F., Feria, L., Florez, E., Nakamura, K., Illas, F., 2011. Novel Au-TiC catalysts for CO oxidation and desulfurization processes. Catal. Today 166, 2-9.
  • Reigada, R., 2011. Influence of Chloroform in Liquid-Ordered and Liquid-Disordered Phases in Lipid Membranes. J. Phys. Chem. B 115, 2527-2535.
  • Quapp, W., Maria Bofill, J., Aguilar-Mogas, A., 2011. Exploration of cyclopropyl radical ring opening to allyl radical by Newton trajectories: importance of valley-ridge inflection points to understand the topography. Theor. Chem. Acc. 129, 803-821.
  • Quapp, W., Maria Bofill, J., 2011. Reply to the Comment by Sheppard and Henkelman on the Nudged Elastic Band Method. J. Comput. Chem. 32, 1772-1773.
  • Preda, G., Migani, A., Neyman, K.M., Bromley, S.T., Illas, F., Pacchioni, G., 2011. Formation of Superoxide Anions on Ceria Nanoparticles by Interaction of Molecular Oxygen with Ce3+ Sites. J. Phys. Chem. C 115, 5817-5822.
  • Prates Ramalho, J.P., Illas, F., 2011. Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(110) surface. Chem. Phys. Lett. 501, 379-384.
  • Pinto, M., del Mar Orzaez, M., Delgado-Soler, L., Perez, J.J., Rubio-Martinez, J., 2011. Rational Design of New Class of BH3-Mimetics As Inhibitors of the Bcl-X-L Protein. J. Chem Inf. Model. 51, 1249-1258.
  • Pastor, I., Vilaseca, E., Madurga, S., Lluis Garces, J., Cascante, M., Mas, F., 2011. Effect of Crowding by Dextrans on the Hydrolysis of N-Succinyl-L-phenyl-Ala-p-nitroanilide Catalyzed by alpha-Chymotrypsin. J. Phys. Chem. B 115, 1115-1121.
  • Obiol-Pardo, C., Rubio-Martinez, J., Imperial, S., 2011. The Methylerythritol Phosphate (MEP) Pathway for Isoprenoid Biosynthesis as a Target for the Development of New Drugs Against Tuberculosis. Curr. Med. Chem. 18, 1325-1338.
  • Novoa, J.J., Kantorovich, L., Mo, O., 2011. Special issue: Electronic Structure: Principles and Applications. From basic theory Preface. Computational and Theoretical Chemistry 975, 1-1.
  • Novoa, J.J., Deumal, M., Jornet-Somoza, J., 2011. Calculation of microscopic exchange interactions and modelling of macroscopic magnetic properties in molecule-based magnets. Chem. Soc. Rev. 40, 3182-3212.
  • Moskaleva, L.V., Roehe, S., Wittstock, A., Zielasek, V., Kluener, T., Neyman, K.M., Baeumer, M., 2011. Silver residues as a possible key to a remarkable oxidative catalytic activity of nanoporous gold. PCCP Phys. Chem. Chem. Phys. 13, 4529-4539.
  • Moron, V., Gamallo, P., Sayos, R., 2011. DFT and kinetics study of O/O-2 mixtures reacting over a graphite (0001) basal surface. Theor. Chem. Acc. 128, 683-694.
  • Moron, V., Gamallo, P., Martin-Gondre, L., Crespos, C., Larregaray, P., Sayos, R., 2011. Recombination and chemical energy accommodation coefficients from chemical dynamics simulations: O/O-2 mixtures reacting over a beta-cristobalite (001) surface. PCCP Phys. Chem. Chem. Phys. 13, 17494-17504.
  • Moreira, I.d.P.R., Rivero, P., Illas, F., 2011. Electronic structure of HgBa(2)Ca(n-1)CunO(2n+2) (n=1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory. J. Chem. Phys. 134.
  • Maria Lucas, J., de Andres, J., Alberti, M., Maria Bofill, J., Aguilar-Navarro, A., 2011. An Ab Initio Theoretical Approach to the Gas Phase Decomposition of C3H7+ Produced in Ground State Li+ + i-C3H7Cl Collisions. Int. J. Quantum Chem. 111, 493-504.
  • Maria Bofill, J., Quapp, W., 2011. Variational nature, integration, and properties of Newton reaction path. J. Chem. Phys. 134.
  • Malave Osuna, R., Hernandez, V., Lopez Navarrete, J.T., D’Oria, E., Novoa, J.J., 2011. Theoretical evaluation of the nature and strength of the F center dot center dot center dot F intermolecular interactions present in fluorinated hydrocarbons. Theor. Chem. Acc. 128, 541-553.
  • Madurga, S., Rey-Castro, C., Pastor, I., Vilaseca, E., David, C., Lluis Garces, J., Puy, J., Mas, F., 2011. A semi-grand canonical Monte Carlo simulation model for ion binding to ionizable surfaces: Proton binding of carboxylated latex particles as a case study. J. Chem. Phys. 135.
  • Lopez, E., Lucas, J.M., de Andres, J., Alberti, M., Bofill, J.M., Bassi, D., Aguilar, A., 2011. Cross-section energy dependence of the C6H6-M (+) adduct formation between benzene molecules and alkali ions ( M = Li, Na, K). PCCP Phys. Chem. Chem. Phys. 13, 15977-15984.
  • Krainara, N., Limtrakul, J., Illas, F., Bromley, S.T., 2011. Structural and electronic bistability in ZnS single sheets and single-walled nanotubes. Phys. Rev. B 83.
  • Kozlov, S.M., Cabeza, G.F., Neyman, K.M., 2011. Bonding and vibrations of CHxO and CHx species (x=1-3) on a palladium nanoparticle representing model catalysts. Chem. Phys. Lett. 506, 92-97.
  • Huarte-Larranaga, F., Aguilar, A., Lucas, J.M., Alberti, M., 2011. A 3D-analysis of the Cl–benzene dimer solvation by Ar atoms. Theor. Chem. Acc. 128, 757-767.
  • Goumans, T.P.M., Bromley, S.T., 2011. Hydrogen and oxygen adsorption on a nanosilicate – a quantum chemical study. Mon. Not. Roy. Astron. Soc. 414, 1285-1291.
  • Gonzalez, M., Saracibar, A., Garcia, E., 2011. Capture and dissociation in the complex-forming CH+H-2 -> CH2+H, CH+H-2 reactions. PCCP Phys. Chem. Chem. Phys. 13, 3421-3428.
  • Gonzalez, M., Mayneris-Perxachs, J., Saracibar, A., Garcia, E., 2011. Capture and dissociation in the complex-forming CH(v=0,1) + D-2 -> CHD + D, CD2 + H, CD + HD reactions and comparison with CH(v=0,1) + H-2. PCCP Phys. Chem. Chem. Phys. 13, 13638-13644.
  • Gonzalez, J., Caballero, M., Aguilar-Mogas, A., Torrent-Sucarrat, M., Crehuet, R., Sole, A., Gimenez, X., Olivella, S., Bofill, J.M., Anglada, J.M., 2011. The reaction between HO and (H2O) (n) (n=1, 3) clusters: reaction mechanisms and tunneling effects. Theor. Chem. Acc. 128, 579-592.
  • Gomez, T., Florez, E., Rodriguez, J.A., Illas, F., 2011. Reactivity of Transition Metals (Pd, Pt, Cu, Ag, Au) toward Molecular Hydrogen Dissociation: Extended Surfaces versus Particles Supported on TiC(001) or Small Is Not Always Better and Large Is Not Always Bad. J. Phys. Chem. C 115, 11666-11672.
  • Gimenez-Oya, V., Villacanas, O., Obiol-Pardo, C., Antolin-Llovera, M., Rubio-Martinez, J., Imperial, S., 2011. Design of novel ligands of CDP-methylerythritol kinase by mimicking direct protein-protein and solvent-mediated interactions. J. Mol. Recognit. 24, 71-80.
  • Garcia-Bach, M.A., 2011. Dimer-covering resonating-valence-bond treatment of single-walled zigzag carbon nanotubes. Eur. Phys. J. B 80, 469-475.
  • Gamallo, P., Defazio, P., Gonzalez, M., 2011. Time Dependent Quantum Dynamics Study of the Ne + H-2(+)(v(0)=0-4, j(0)=1) -> NeH+ + H Proton Transfer Reaction, Including the Coriolis Coupling. A System with Oscillatory Cross Sections. J. Phys. Chem. A 115, 11525-11530.
  • Fourmigue, M., Reinheimer, E.W., Assaf, A., Jeannin, O., Saad, A., Auban-Senzier, P., Alemany, P., Rodriguez-Fortea, A., Canadell, E., 2011. Syntheses, Crystal Structures, Transport Properties and First-Principles Electronic Structure Study of the (tTTF)(2)X (X = Br, I) Low-Dimensional Antiferromagnets. Inorg. Chem. 50, 4171-4181.
  • Florez, E., Gomez, T., Rodriguez, J.A., Illas, F., 2011. On the dissociation of molecular hydrogen by Au supported on transition metal carbides: choice of the most active support. PCCP Phys. Chem. Chem. Phys. 13, 6865-6871.
  • Feria, L., Rodriguez, J.A., Jirsak, T., Illas, F., 2011. Interaction of SO2 with Cu/TiC(001) and Au/TiC(001): Toward a new family of DeSO(x) catalysts. J. Catal. 279, 352-360.
  • Echeverria, J., Carreras, A., Casanova, D., Alemany, P., Alvarez, S., 2011. Concurrent Symmetries: The Interplay Between Local and Global Molecular Symmetries. Chem.-Eur. J. 17, 359-367.
  • Echeverria, J., Aullon, G., Danovich, D., Shaik, S., Alvarez, S., 2011. Dihydrogen contacts in alkanes are subtle but not faint. Nat. Chem. 3, 323-330.
  • Du, M., Zhang, Z.-H., Li, C.-P., Ribas-Artino, J., Aliaga-Alcalde, N., Ribas, J., 2011. A 3D Cu-II Coordination Framework with mu(4)-/mu(2)-Oxalato Anions and a Bent Dipyridyl Coligand: Unique Zeolite-Type NiP2 Topological Network and Magnetic Properties. Inorg. Chem. 50, 6850-6852.
  • Dryzun, C., Alemany, P., Casanova, D., Avnir, D., 2011. A Continuous Symmetry Analysis of Chemical Bonding. Chem.-Eur. J. 17, 6129-6141.
  • Diaz-Torres, R., Alvarez, S., 2011. Coordinating ability of anions and solvents towards transition metals and lanthanides. Dalton Trans. 40, 10742-10750.
  • Demiroglu, I., Stradi, D., Illas, F., Bromley, S.T., 2011. A theoretical study of a ZnO graphene analogue: adsorption on Ag(111) and hydrogen transport. J. Phys.-Condes. Matter 23.
  • Delgado-Soler, L., Arinez-Soriano, J., Granadino-Roldan, J.M., Rubio-Martinez, J., 2011. Predicting binding energies of CDK6 inhibitors in the hit-to-lead process. Theor. Chem. Acc. 128, 807-823.
  • Defazio, P., Gamallo, P., Akpinar, S., Petrongolo, C., 2011. Quantum dynamics of Renner-Teller and isotopic effects in NH(a(1)Delta) + D(S-2) reactions. PCCP Phys. Chem. Chem. Phys. 13, 8470-8474.
  • De Graaf, C., Sousa, C., 2011. On the Role of the Metal-to-Ligand Charge Transfer States in the Light-Induced Spin Crossover in Fe-II(bpy)(3). Int. J. Quantum Chem. 111, 3385-3393.
  • Daniel Sierra, J., Bonnet, L., Gonzalez, M., 2011. Quasi-Classical Trajectory-Gaussian Binning Study of the OH + D-2 -> HOD(v(1)’,v(2)’,v(3)’) + D Angle-Velocity and Vibrational Distributions at a Collision Energy of 0.28 eV. J. Phys. Chem. A 115, 7413-7417.
  • D’Oria, E., Novoa, J.J., 2011. Cation-Anion Hydrogen Bonds: A New Class of Hydrogen Bonds That Extends Their Strength beyond the Covalent Limit. A Theoretical Characterization. J. Phys. Chem. A 115, 13114-13123.
  • Crivillers, N., Paradinas, M., Mas-Torrent, M., Bromley, S.T., Rovira, C., Ocal, C., Veciana, J., 2011. Negative differential resistance (NDR) in similar molecules with distinct redox behaviour. Chem. Commun. 47, 4664-4666.
  • Casanova, D., Alemany, P., 2011. Revisiting the foundations of symmetry operation measures for electronic wavefunctions. Chem. Phys. Lett. 511, 486-490.
  • Casanova, D., 2011. The Role of the p Linker in Donor-p-Acceptor Organic Dyes for High-Performance Sensitized Solar Cells. ChemPhysChem 12, 2979-2988.
  • Capel Ferron, C., Ruiz Delgado, M.C., Hernandez, V., Lopez Navarrete, J.T., Vercelli, B., Zotti, G., Capdevila Cortada, M., Novoa, J.J., Niu, W., He, M., Hartl, F., 2011. Substituent and counterion effects on the formation of pi-dimer dications of end-capped heptathienoacenes. Chem. Commun. 47, 12622-12624.
  • Capdevila-Cortada, M., Novoa, J.J., Bell, J.D., Moore, C.E., Rheingold, A.L., Miller, J.S., 2011. Unusually Long, Multicenter, Cation(delta+)center dot center dot center dot Anion(delta-) Bonding Observed for Several Polymorphs of TTF TCNE. Chem.-Eur. J. 17, 9326-9341.
  • Bruix, A., Nazari, F., Neyman, K.M., Illas, F., 2011. On the adsorption and formation of Pt dimers on the CeO2(111) surface. J. Chem. Phys. 135.
  • Bruix, A., Migani, A., Vayssilov, G.N., Neyman, K.M., Libuda, J., Illas, F., 2011. Effects of deposited Pt particles on the reducibility of CeO2(111). PCCP Phys. Chem. Chem. Phys. 13, 11384-11392.
  • Branda, M.M., Ferullo, R.M., Causa, M., Illas, F., 2011. Relative Stabilities of Low Index and Stepped CeO2 Surfaces from Hybrid and GGA plus U Implementations of Density Functional Theory. J. Phys. Chem. C 115, 3716-3721.
  • Boronat, M., Corma, A., Illas, F., Radilla, J., Rodenas, T., Sabater, M.J., 2011. Mechanism of selective alcohol oxidation to aldehydes on gold catalysts: Influence of surface roughness on reactivity. J. Catal. 278, 50-58.
  • Biarnes, X., Ardevol, A., Iglesias-Fernandez, J., Planas, A., Rovira, C., 2011. Catalytic Itinerary in 1,3-1,4-beta-Glucanase Unraveled by QM/MM Metadynamics. Charge Is Not Yet Fully Developed at the Oxocarbenium Ion-like Transition State. J. Am. Chem. Soc. 133, 20301-20309.
  • Banerjee, D., Paniagua, J.C., Mugnaini, V., Veciana, J., Feintuch, A., Pons, M., Goldfarb, D., 2011. Correlation of the EPR properties of perchlorotriphenylmethyl radicals and their efficiency as DNP polarizers. PCCP Phys. Chem. Chem. Phys. 13, 18626-18637.
  • Auban-Senzier, P., Jerome, D., Doiron-Leyraud, N., de Cotret, S.R., Sedeki, A., Bourbonnais, C., Taillefer, L., Alemany, P., Canadell, E., Bechgaard, K., 2011. The metallic transport of (TMTSF)(2)X organic conductors close to the superconducting phase. J. Phys.-Condes. Matter 23.
  • Asara, G.G., Feria, L., Florez, E., Ricart, J.M., Liu, P., Rodriguez, J.A., Illas, F., 2011. Theoretical Study of the Interaction of CO on TiC(001) and Au Nanoparticles Supported on TiC(001): Probing the Nature of the Au/TiC Interface. J. Phys. Chem. C 115, 22495-22504.
  • Alfonso-Prieto, M., Oberhofer, H., Klein, M.L., Rovira, C., Blumberger, J., 2011. Proton Transfer Drives Protein Radical Formation in Helicobacter pylori Catalase but Not in Penicillium vitale Catalase. J. Am. Chem. Soc. 133, 4285-4298.
  • Alemany, P., Rodriguez-Fortea, A., Canadell, E., 2011. Electronic Structure of the Two-Leg Spin Ladder (C5H12N)(2)CuBr4. Inorg. Chem. 50, 6399-6401.
  • Alemany, P., Casanova, D., Dryzun, C., 2011. Electronic Structure and Symmetry in Conjugated pi-Electron Systems. Chem.-Eur. J. 17, 14896-14906.
  • Ardèvol A.,  Rovira C, 2011. The Molecular Mechanism of Enzymatic Glycosyl Transfer with Retention of Configuration: Evidence for a Short-Lived Oxocarbenium-Like Species Angew. Chem. Int. Ed. 2011, 50, 10897-10901
  • Alberti, M., Pirani, F., 2011. Features of Ar Solvation Shells in Neutral and Ionic Clustering: The Competitive Role of Two-Body and Many-Body Interactions. J. Phys. Chem. A 115, 6394-6404.
  • Alberti, M., Lago, N.F., Pirani, F., 2011. Ar Solvation Shells in K+-HFBz: From Cluster Rearrangement to Solvation Dynamics. J. Phys. Chem. A 115, 10871-10879.
  • Alberti, M., Lago, N.F., Lagana, A., Pirani, F., 2011. A portable intermolecular potential for molecular dynamics studies of NMA-NMA and NMA-H2O aggregates. PCCP Phys. Chem. Chem. Phys. 13, 8422-8432.
  • Alberti, M., Huarte-Larranaga, F., Aguilar, A., Lucas, J.M., Pirani, F., 2011. A 3D-analysis of cluster formation and dynamics of the X–benzene (X = F, Cl, Br, I) ionic dimer solvated by Ar atoms. PCCP Phys. Chem. Chem. Phys. 13, 8251-8258.
  • Aguilar, J., Lucas, J.M., de Andres, J., Alberti, M., Bassi, D., Aguilar, A., 2011. Reactive processes in gas phase Na+-iso-C3H7Cl collisions: experimental guided-ion-beam and ab initio studies of the reactions on the ground singlet potential surface of the system up to 12.00 eV. PCCP Phys. Chem. Chem. Phys. 13, 18581-18591.
  • Addington, T., Calisto, B., Alfonso-Prieto, M., Rovira, C., Fita, I., Planas, A., 2011. Re-engineering specificity in 1,3-1,4-beta-glucanase to accept branched xyloglucan substrates. Proteins 79, 365-375.