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Publications 2012

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.

2012

  • Zwijnenburg, M.A., Illas, F., Bromley, S.T., 2012. Long range coupling between defect centres in inorganic nanostructures: Valence alternation pairs in nanoscale silica. J. Chem. Phys. 137.
  • Zanuy, M., Ramos-Montoya, A., Villacanas, O., Canela, N., Miranda, A., Aguilar, E., Agell, N., Bachs, O., Rubio-Martinez, J., Dolors Pujol, M., Lee, W.-N.P., Marin, S., Cascante, M., 2012. Cyclin-dependent kinases 4 and 6 control tumor progression and direct glucose oxidation in the pentose cycle. Metabolomics 8, 454-464.
  • Willett, R.D., Gomez-Garcia, C.J., Twamley, B., Gomez-Coca, S., Ruiz, E., 2012. Exchange Coupling Mediated by N-H center dot center dot center dot Cl Hydrogen Bonds: Experimental and Theoretical Study of the Frustrated Magnetic System in Bis(o-phenylenediamine)nickel(II) Chloride. Inorg. Chem. 51, 5487-5493.
  • Welsch, R., Huarte-Larranaga, F., Manthe, U., 2012. State-to-state reaction probabilities within the quantum transition state framework. J. Chem. Phys. 136.
  • Weilach, C., Kozlov, S.M., Holzapfel, H.H., Foettinger, K., Neyman, K.M., Rupprechter, G., 2012. Geometric Arrangement of Components in Bimetallic PdZn/Pd(111) Surfaces Modified by CO Adsorption: A Combined Study by Density Functional Calculations, Polarization-Modulated Infrared Reflection Absorption Spectroscopy, and Temperature-Programmed Desorption. J. Phys. Chem. C 116, 18768-18778.
  • Vines, F., Carrasco, J., Bromley, S.T., 2012. Nanoscale thermal stabilization via permutational premelting. Phys. Rev. B 85.
  • Vidossich, P., Alfonso-Prieto, M., Rovira, C., 2012. Catalases versus peroxidases: DFT investigation of H2O2 oxidation in models systems and implications for heme protein engineering. Journal of Inorganic Biochemistry 117, 292-297.
  • Vidal, A.B., Feria, L., Evans, J., Takahashi, Y., Liu, P., Nakamura, K., Illas, F., Rodriguez, J.A., 2012. CO2 Activation and Methanol Synthesis on Novel Au/TiC and Cu/TiC Catalysts. J. Phys. Chem. Lett. 3, 2275-2280.
  • Vela, S., Deumal, M., Ribas-Arino, J., Novoa, J.J., 2012. Tracing the Sources of the Different Magnetic Behavior in the Two Phases of the Bistable (BDTA)(2) Co(mnt)(2) Compound. Inorg. Chem. 51, 8646-8648.
  • Tosoni, S., Lamiel-Garcia, O., Fernandez Hevia, D., Miguel Dona, J., Illas, F., 2012. Electronic Structure of F-Doped Bulk Rutile, Anatase, and Brookite Polymorphs of TiO2. J. Phys. Chem. C 116, 12738-12746.
  • Tosoni, S., Hevia, D.F., Pena, J.P., Illas, F., 2012. Prediction of optical properties of F centers in oxides from quasiparticle excitations. Phys. Rev. B 85.
  • Tosoni, S., Fernandez Hevia, D., Gonzalez Diaz, O., Illas, F., 2012. Origin of Optical Excitations in Fluorine-Doped Titania from Response Function Theory: Relevance to Photocatalysis. J. Phys. Chem. Lett. 3, 2269-2274.
  • Tomic, A., Gonzalez, M., Tomic, S., 2012. The Large Scale Conformational Change of the Human DPP III-Substrate Prefers the “Closed” Form. J. Chem Inf. Model. 52, 1583-1594.
  • Suarez, J., Huarte-Larranaga, F., 2012. Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels. J. Chem. Phys. 137.
  • Speed, S., Vicente, R., Aravena, D., Ruiz, E., Roubeau, O., Teat, S.J., El Fallah, M.S., 2012. Hexanuclear Copper(II) Cages Built on a Central {mu(3)-O center dot center dot center dot H center dot center dot center dot mu(3)-O} Moiety, 1,3-Bis(dimethylamino)-2-propanolato and Capping R-phosphonates: Crystal Structures, Magnetic Behavior, and DFT Studies. Inorg. Chem. 51, 6842-6850.
  • Rojas-Cervellera, V., Giralt, E., Rovira, C., 2012. Staple Motifs, Initial Steps in the Formation of Thiolate-Protected Gold Nanoparticles: How Do They Form? Inorg. Chem. 51, 11422-11429.
  • Rodriguez, J.A., Illas, F., 2012. Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactions. PCCP Phys. Chem. Chem. Phys. 14, 427-438.
  • Rodriguez, A., Santos Tomas, M., Rubio-Martinez, J., 2012. A benchmark calculation for the fuzzy c-means clustering algorithm: initial memberships. J. Math. Chem. 50, 2703-2715.
  • Ribas-Arino, J., Angels Carvajal, M., Chaumont, A., Masia, M., 2012. Unraveling the Role of Water in the Stereoselective Step of Aqueous Proline-Catalyzed Aldol Reactions. Chem.-Eur. J. 18, 15868-15874.
  • Rampino, S., Lago, N.F., Lagana, A., Huarte-Larranaga, F., 2012. An extension of the grid empowered molecular simulator to quantum reactive scattering. J. Comput. Chem. 33, 708-714.
  • Quapp, W., Maria Bofill, J., Caballero, M., 2012. Search for conical intersection points (CI) by Newton trajectories. Chem. Phys. Lett. 541, 122-127.
  • Quapp, W., Maria Bofill, J., 2012. Topography of cyclopropyl radical ring opening to allyl radical on the CASSCF(3,3) surface: valley-ridge inflection points by Newton trajectories. J. Math. Chem. 50, 2061-2085.
  • Prates Ramalho, J.P., Illas, F., 2012. Assessing the importance of Van der Waals interactions on the adsorption of azobenzene on the rutile TiO2(110) surface. Chem. Phys. Lett. 545, 60-65.
  • Pouget, J.-P., Foury-Leylekian, P., Alemany, P., Canadell, E., 2012. Charge ordering in low dimensional organic conductors: Structural aspects. Physica Status Solidi B-Basic Solid State Physics 249, 937-942.
  • Peigne, B., Cano, J., Aullon, G., 2012. On the Coordination of Dinitrogen to Group 4 Metallocenes. Eur. J. Inorg. Chem., 797-806.
  • Obiol-Pardo, C., Alcarraz-Vizan, G., Cascante, M., Rubio-Martinez, J., 2012. Diphenyl Urea Derivatives as Inhibitors of Transketolase: A Structure-Based Virtual Screening. PLoS One 7.
  • Nedyalkova, M., Madurga, S., Pisov, S., Pastor, I., Vilaseca, E., Mas, F., 2012. Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle: Effect of the surface charge and counterion valence. J. Chem. Phys. 137.
  • Moskaleva, L.V., Zielasek, V., Kluener, T., Neyman, K.M., Baeumer, M., 2012. CO oxidation by co-adsorbed atomic O on the Au(321) surface with Ag impurities: A mechanistic study from first-principles calculations. Chem. Phys. Lett. 525-26, 87-91.
  • Moron, V., Martin-Gondre, L., Gamallo, P., Sayos, R., 2012. Quasiclassical Trajectory Dynamics Study of Atomic Oxygen Collisions on an O-Preadsorbed Graphite (0001) Surface with a New Analytical Potential Energy Surface. J. Phys. Chem. C 116, 13092-13103.
  • Moron, V., Martin-Gondre, L., Gamallo, P., Sayos, R., 2012. Dynamics of the Oxygen Molecules Scattered from the Graphite (0001) Surface and Comparison with Experimental Data. J. Phys. Chem. C 116, 21482-21488.
  • Moron, V., Martin-Gondre, L., Crespos, C., Larregaray, P., Gamallo, P., Sayos, R., 2012. Classical dynamics study of atomic oxygen over graphite (0001) with new interpolated and analytical potential energy surfaces. Computational and Theoretical Chemistry 990, 132-143.
  • Moreno, C., Pfattner, R., Mas-Torrent, M., Puigdollers, J., Bromley, S.T., Rovira, C., Veciana, J., Alcubilla, R., 2012. Evidence of intrinsic ambipolar charge transport in a high band gap organic semiconductor. J. Mater. Chem. 22, 345-348.
  • Migani, A., Neyman, K.M., Bromley, S.T., 2012. Octahedrality versus tetrahedrality in stoichiometric ceria nanoparticles. Chem. Commun. 48, 4199-4201.
  • Martinez-Lillo, J., Tomsa, A.-R., Li, Y., Chamoreau, L.-M., Cremades, E., Ruiz, E., Barra, A.-L., Proust, A., Verdaguer, M., Gouzerh, P., 2012. Synthesis, crystal structure and magnetism of new salicylamidoxime-based hexanuclear manganese(III) single-molecule magnets. Dalton Trans. 41, 13668-13681.
  • Martinez, R., Enriquez, P.A., Puyuelo, M.P., Gonzalez, M., 2012. Dynamics of the O(P-3) + CH4 -> OH + CH3 Reaction Is Similar To That of a Triatomic Reaction. J. Phys. Chem. A 116, 5026-5029.
  • Marques, J.M.C., Llanio-Trujillo, J.L., Alberti, M., Aguilar, A., Pirani, F., 2012. Alkali-Ion Microsolvation with Benzene Molecules. J. Phys. Chem. A 116, 4947-4956.
  • Maria Bofill, J., Quapp, W., Caballero, M., 2012. A Relation Between the Eikonal Equation Associated to a Potential Energy Surface and a Hyperbolic Wave Equation. J. Chem. Theory Comput. 8, 4856-4862.
  • Mandal, T.N., Roy, S., Konar, S., Jana, A., Das, K., Ray, S., Gupta, S., Saha, R., El Fallah, M.S., Tercero, J., Butcher, R.J., Chatterjee, S., Kar, S.K., 2012. Synthesis, structural, magnetic, DFT calculations and CShM studies of three new pentanuclear Mn(II) clusters. Dalton Trans. 41, 413-423.
  • Lykhach, Y., Johanek, V., Aleksandrov, H.A., Kozlov, S.M., Happel, M., Skala, T., St Petkov, P., Tsud, N., Vayssilov, G.N., Prince, K.C., Neyman, K.M., Matolin, V., Libuda, J., 2012. Water Chemistry on Model Ceria and Pt/Ceria Catalysts. J. Phys. Chem. C 116, 12103-12113.
  • Luches, P., Pagliuca, F., Valeri, S., Illas, F., Preda, G., Pacchioni, G., 2012. Nature of Ag Islands and Nanoparticles on the CeO2(111) Surface. J. Phys. Chem. C 116, 1122-1132.
  • Laura Fernandez, M., Risk, M., Reigada, R., Vernier, P.T., 2012. Size-controlled nanopores in lipid membranes with stabilizing electric fields. Biochemical and Biophysical Research Communications 423, 325-330.
  • Krainara, N., Illas, F., Limtrakul, J., 2012. Interaction of adenine Cu(II) complexes with BN-doped fullerene differentiates electronically equivalent tautomers. Chem. Phys. Lett. 537, 88-93.
  • Kozlov, S.M., Vines, F., Nilius, N., Shaikhutdinov, S., Neyman, K.M., 2012. Absolute Surface Step Energies: Accurate Theoretical Methods Applied to Ceria Nanoislands. J. Phys. Chem. Lett. 3, 1956-1961.
  • Jornet-Somoza, J., Codina-Castillo, N., Deumal, M., Mota, F., Novoa, J.J., Butcher, R.T., Turnbull, M.M., Keith, B., Landee, C.P., Wikaira, J.L., 2012. Synthesis, Structure, Magnetic Behavior, and Theoretical Analysis of Diazine-Bridged Magnetic Ladders: Cu(quinoxoline)X-2 and Cu(2,3-dimethylpyrazine)X-2 (X = Cl, Br). Inorg. Chem. 51, 6315-6325.
  • Grillo, F., Mugnaini, V., Oliveros, M., Francis, S.M., Choi, D.-J., Rastei, M.V., Limot, L., Cepek, C., Pedio, M., Bromley, S.T., Richardson, N.V., Bucher, J.-P., Veciana, J., 2012. Chiral Conformation at a Molecular Level of a Propeller-Like Open-Shell Molecule on Au(111). J. Phys. Chem. Lett. 3, 1559-1564.
  • Goumans, T.P.M., Bromley, S.T., 2012. Efficient nucleation of stardust silicates via heteromolecular homogeneous condensation. Mon. Not. Roy. Astron. Soc. 420, 3344-3349.
  • Giacomo Asara, G., Lewoczko, A.D., Burnin, A., BelBruno, J.J., Bromley, S.T., 2012. Interplay between Magnetism and Magicness in Nanoclusters. J. Phys. Chem. C 116, 20625-20632.
  • Gamallo, P., Francia, R., Martinez, R., Sayos, R., Gonzalez, M., 2012. Theoretical Study of the Dynamics and Kinetics of the O plus CS -> CO plus S Chemical Laser Reaction, Where CO Shows a Very High Vibrational Excitation. J. Phys. Chem. A 116, 11783-11795.
  • Gamallo, P., Defazio, P., Akpinar, S., Petrongolo, C., 2012. Adiabatic Quantum Dynamics of CH(X-2 Pi)+H(S-2) Reactions on the CH2((X)over-tilde(3)A ”) Surface and Role of the Excited Electronic States. J. Phys. Chem. A 116, 8291-8296.
  • Fuente, S., Branda, M.M., Illas, F., 2012. Role of step sites on water dissociation on stoichiometric ceria surfaces. Theor. Chem. Acc. 131.
  • Florez, E., Mondragon, F., Illas, F., 2012. Theoretical study of the structure and reactivity descriptors of CunM (M = Ni, Pd, Pt; n=1-4) bimetallic nanoparticles supported on MgO(001). Surf. Sci. 606, 1010-1018.
  • Flikkema, E., Jelfs, K.E., Bromley, S.T., 2012. Structure and energetics of hydroxylated silica clusters, (SiO2)(M)(H2O)(N), M=8, 16 and N=1-4: A global optimisation study. Chem. Phys. Lett. 554, 117-122.
  • Fajin, J.L.C., Cordeiro, M.N.D.S., Gomes, J.R.B., Illas, F., 2012. On the Need for Spin Polarization in Heterogeneously Catalyzed Reactions on Nonmagnetic Metallic Surfaces. J. Chem. Theory Comput. 8, 1737-1743.
  • Fajin, J.L.C., Bruix, A., Cordeiro, M.N.D.S., Gomes, J.R.B., Illas, F., 2012. Density functional theory model study of size and structure effects on water dissociation by platinum nanoparticles. J. Chem. Phys. 137.
  • Esteban, J., Ruiz, E., Font-Bardia, M., Calvet, T., Escuer, A., 2012. Triangular Nickel Complexes Derived from 2-Pyridylcyanoxime: An Approach to the Magnetic Properties of the Ni3(mu 3-OH){pyC(R)NO}3 2+Core. Chem.-Eur. J. 18, 3637-3648.
  • Delgado-Soler, L., Pinto, M., Tanaka-Gil, K., Rubio-Martinez, J., 2012. Molecular Determinants of Bim(BH3) Peptide Binding to Pro-Survival Proteins. J. Chem Inf. Model. 52, 2107-2118.
  • Defazio, P., Gamallo, P., Petrongolo, C., 2012. Nonadiabatic dynamics of O(D-1) + N-2(X-1 Sigma(+)(g)) -> O(P-3) + N-2(X-1 Sigma(+)(g)) on three coupled potential surfaces: Symmetry, Coriolis, spin-orbit, and Renner-Teller effects. J. Chem. Phys. 136.
  • de Menorval, M.-A., Mir, L.M., Laura Fernandez, M., Reigada, R., 2012. Effects of Dimethyl Sulfoxide in Cholesterol-Containing Lipid Membranes: A Comparative Study of Experiments In Silico and with Cells. PLoS One 7.
  • de Andres, J., Lucas, J.M., Alberti, M., Bofill, J.M., Belyaev, A., Aguilar, A., 2012. Crossed molecular beams study of inelastic non-adiabatic processes in gas phase collisions between sodium ions and ZnBr2 molecules in the 0.10-3.50 keV energy range. J. Chem. Phys. 137.
  • D’Oria, E., Braga, D., Novoa, J.J., 2012. Are the phenyl embrace motifs between Ph4P+ cations in crystals attractive? An accurate theoretical evaluation. Crystengcomm 14, 792-798.
  • Costantini, A., Alberti, M., Pirani, F., Lagana, A., 2012. A molecular dynamics study of sodium dodecyl sulfate-methane system in water using the improved lennard jones formulation. Int. J. Quantum Chem. 112, 1810-1817.
  • Conejeros, S., Alemany, P., Llunell, M., Sanchez, V., Llanos, J., Padilla-Campos, L., 2012. Structural Stability of Quaternary ACuFeS(2) (A = Li, K) Phases: A Computational Approach. Inorg. Chem. 51, 362-369.
  • Casanova, D., 2012. Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach. J. Chem. Phys. 137.
  • Carro, P., Torres, D., Diaz, R., Salvarezza, R.C., Illas, F., 2012. Mechanisms of Defect Generation and Clustering in CH3S Self-Assembled Monolayers on Au(111). J. Phys. Chem. Lett. 3, 2159-2163.
  • Cappelletti, D., Candori, P., Falcinelli, S., Alberti, M., Pirani, F., 2012. A molecular beam scattering investigation of methanol-noble gas complexes: Characterization of the isotropic potential and insights into the nature of the interaction. Chem. Phys. Lett. 545, 14-20.
  • Capdevila-Cortada, M., Novoa, J.J., 2012. The Nature of the TTF (center dot+)center dot center dot center dot TTF (center dot+) Interactions in the TTF (2)(2+) Dimers Embedded in Charged 3 Catenanes: Room-Temperature Multicenter Long Bonds. Chem.-Eur. J. 18, 5335-5344.
  • Caballero-Briones, F., Palacios-Padros, A., Calzadilla, O., Moreira, I.d.P.R., Sanz, F., 2012. Disruption of the Chemical Environment and Electronic: Structure in p-Type Cu2O Films by Alkaline Doping. J. Phys. Chem. C 116, 13524-13535.
  • Bruix, A., Rodriguez, J.A., Ramirez, P.J., Senanayake, S.D., Evans, J., Park, J.B., Stacchiola, D., Liu, P., Hrbek, J., Illas, F., 2012. A New Type of Strong Metal-Support Interaction and the Production of H-2 through the Transformation of Water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) Catalysts. J. Am. Chem. Soc. 134, 8968-8974.
  • Bofill, J.M., Quapp, W., Caballero, M., 2012. The Variational Structure of Gradient Extremals. J. Chem. Theory Comput. 8, 927-935.
  • Azani, M.-R., Castillo, O., Luz Gallego, M., Parella, T., Aullon, G., Crespo, O., Laguna, A., Alvarez, S., Mas-Balleste, R., Zamora, F., 2012. The Structural Diversity Triggered by Intermolecular Interactions between (AuS2)-S-I Groups: Aurophilia and Beyond. Chem.-Eur. J. 18, 9965-9976.
  • Aullon, G., Laguna, A., Oliva, J.M., 2012. Electronic structure and geometries of o-carborane derived cyclic structures {mu-1,2-(C2B10H10)(n)M-n}Ag-m (z-), M = {Au, Hg}, n = {3,4}, m = {0,1,2}, z = {n-m, -m}. Dalton Trans. 41, 14146-14150.
  • Andrew J. Thompson, Jerome Dabin, Javier Iglesias-Fernández, Albert Ardèvol, Zoran Dinev, Spencer J. Williams, Omprakash Bande, Aloysius Siriwardena, Carl Moreland, Ting-Chou Hu, David K. Smith, Harry J. Gilbert, Carme Rovira,* and Gideon J. Davies, 2012. The Reaction Coordinate of a Bacterial GH47 a-Mannosidase: A Combined Quantum Mechanical and Structural Approach Angew. Chem. Int. Ed. 2012, 51, 10997-11001
  • Alvarez, S., 2012. Chemistry: A Panoply of Arrows. Angew. Chem.-Int. Edit. 51, 590-600.
  • Alfonso-Prieto, M., Vidossich, P., Rovira, C., 2012. The reaction mechanisms of heme catalases: An atomistic view by ab initio molecular dynamics. Arch. Biochem. Biophys. 525, 121-130.
  • Alemany, P., Pouget, J.-P., Canadell, E., 2012. Essential role of anions in the charge ordering transition of alpha-(BEDT-TTF)(2)I-3. Phys. Rev. B 85.
  • Alemany, P., Moreira, I.d.P.R., Castillo, R., Llanos, J., 2012. Electronic, structural, and optical properties of host materials for inorganic phosphors. Journal of Alloys and Compounds 513, 630-640.
  • Alemany, P., Casanova, D., Alvarez, S., 2012. Continuous symmetry measures of irreducible representations: application to molecular orbitals. PCCP Phys. Chem. Chem. Phys. 14, 11816-11823.
  • Alberti, M., Lago, N.F., Pirani, F., 2012. Benzene water interaction: From gaseous dimers to solvated aggregates. Chem. Phys. 399, 232-239.
  • Alberti, M., Lago, N.F., 2012. Ion Size Influence on the Ar Solvation Shells of M+-C6F6 Clusters (M = Na, K, Rb, Cs). J. Phys. Chem. A 116, 3094-3102.
  • Alberti, M., Costantini, A., Lagana, A., Pirani, F., 2012. Are Micelles Needed to Form Methane Hydrates in Sodium Dodecyl Sulfate Solutions? J. Phys. Chem. B 116, 4220-4227.
  • Alberti, M., Aguilar, A., Pirani, F., 2012. Propensities in the solvation of M+-Benzene systems (M = Na, K, Rb) investigated by cluster dynamics. Chem. Phys. 399, 290-295.
  • Alberti, M., Aguilar, A., Lucas, J.M., Pirani, F., 2012. Competitive Role of CH4-CH4 and CH-pi Interactions in C6H6-(CH4)(n) Aggregates: The Transition from Dimer to Cluster Features. J. Phys. Chem. A 116, 5480-5490.
  • Akpinar, S., Armenise, I., Defazio, P., Esposito, F., Gamallo, P., Petrongolo, C., Sayos, R., 2012. Quantum mechanical and quasiclassical Born-Oppenheimer dynamics of the reaction N-2(X-1 Sigma(+)(g)) + O(P-3) -> N(S-4) plus NO(X-2 Pi) on the N2O (a)over-tilde(3)A ” and (b)over-tilde(3)A ‘ surfaces. Chem. Phys. 398, 81-89.
  • Aguilar, J., de Andres, J., Lucas, J.M., Alberti, M., Huarte-Larranaga, F., Bassi, D., Aguilar, A., 2012. Dynamics of Alkali Ions-Neutral Molecules Reactions: Radio Frequency-Guided Beam Experimental Cross-Sections and Direct Quasiclassical Trajectory Studies. In: Mareschal, M., Santos, A. (Eds.), 28th International Symposium on Rarefied Gas Dynamics 2012, Vols. 1 and 2, pp. 1340-1349.