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Publications 2008

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.

2008

  • Xu, J.-Y., Qiao, X., Song, H.-B., Yan, S.-P., Liao, D.-Z., Gao, S., Journaux, Y., Cano, J., 2008. The self-assembly and magnetic properties of a Ni(II)(8)(mu(4)-hydroxo)(6) cube with mu(2)-pyrazolate as an exogeneous ancillary ligand. Chem. Commun., 6414-6416.
  • Wojdel, J.C., Moreira, I.d.P.R., Bromley, S.T., Illas, F., 2008. On the prediction of the crystal and electronic structure of mixed-valence materials by periodic density functional calculations: The case of Prussian Blue. J. Chem. Phys. 128.
  • Vines, F., Rodriguez, J.A., Liu, P., Illas, F., 2008. Catalyst size matters: Tuning the molecular mechanism of the water-gas shift reaction on titanium carbide based compounds. J. Catal. 260, 103-112.
  • Vines, F., Desikusumastuti, A., Staudt, T., Goerling, A., Libuda, J., Neyman, K.M., 2008. A Combined Density-Functional and IRAS Study on the Interaction of NO with Pd Nanoparticles: Identifying New Adsorption Sites with Novel Properties. J. Phys. Chem. C 112, 16539-16549.
  • Vicente, R., Cano, J., Ruiz, E., Massoud, S.S., Mautner, F.A., 2008. Squarato-Metal(II) complexes. 2. Unusual bonding mode for a squarato-bridged trinuclear Copper(II) complex. Inorg. Chem. 47, 4648-4655.
  • Valero, R., Gomes, J.R.B., Truhlar, D.G., Illas, F., 2008. Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001). J. Chem. Phys. 129.
  • Valero, R., Costa, R., Moreira, I.d.P.R., Truhlar, D.G., Illas, F., 2008. Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules. J. Chem. Phys. 128.
  • Turba, S., Walter, O., Schindler, S., Nielsen, L.P., Hazell, A., McKenzie, C.J., Lloret, F., Cano, J., Julve, M., 2008. Syntheses, Structures, and Properties of Copper(II) Complexes of Bis(2-pyridylmethyl) Derivatives of o-, m-, and p-Phenylenediamine and Aniline. Inorg. Chem. 47, 9612-9623.
  • Torres, D., Illas, F., Lambert, R.M., 2008. Towards an understanding of promoter action in heterogeneously catalyzed ethene epoxidation: Why chlorine is the best halogen. J. Catal. 260, 380-383.
  • Torras, J., Bromley, S., Bertran, O., Illas, F., 2008. Modelling organic molecular crystals by hybrid quantum mechanical/molecular mechanical embedding. Chem. Phys. Lett. 457, 154-158.
  • Suarez-Varela, J., Mota, A.J., Aouryaghal, H., Cano, J., Rodriguez-Dieguez, A., Luneau, D., Colacio, E., 2008. Anion influence on the structure and magnetic properties of a series of multidimensional pyrimidine-2-carboxylato-bridged copper(II) complexes. Inorg. Chem. 47, 8143-8158.
  • Stashenko, E.E., Martinez, J.R., Tafurt-Garcia, G., Palma, A., Bofill, J.M., 2008. A computational study and valence bond approach to the intramolecular electrophilic aromatic substitution mechanism of ortho-allyl-N-benzylanilines. Tetrahedron 64, 7407-7418.
  • Sangthong, W., Limtrakul, J., Illas, F., Bromley, S.T., 2008. Stable nanoporous alkali halide polymorphs: a first principles bottom-up study. J. Mater. Chem. 18, 5871-5879.
  • Ruiz-Martinez, A., Casanova, D., Alvarez, S., 2008. Polyhedral structures with an odd number of vertices: Nine-coordinate metal compounds. Chem.-Eur. J. 14, 1291-1303.
  • Ruiz-Martinez, A., Casanova, D., Alvarez, S., 2008. Polyhedral structures with an odd number of vertices: nine-atom clusters and supramolecular architectures. Dalton Trans., 2583-2591.
  • Ruiz, E., 2008. Exchange coupling constants using density functional theory: The M0X suite. Chem. Phys. Lett. 460, 336-338.
  • Rosa, V., Aviles, T., Aullon, G., Covelo, B., Lodeiro, C., 2008. A new bis(1-naphthylimino)acenaphthene compound and its Pd(II) and Zn(II) complexes: Synthesis, characterization, solid-state structures and density functional theory studies on the syn and anti isomers. Inorg. Chem. 47, 7734-7744.
  • Roldan, A., Vines, F., Illas, F., Ricart, J.M., Neyman, K.M., 2008. Density functional studies of coinage metal nanoparticles: scalability of their properties to bulk. Theor. Chem. Acc. 120, 565-573.
  • Roldan, A., Torres, D., Ricart, J.M., Illas, F., 2008. The chemistry of chlorine on Ag(111) over the sub-monolayer range: A density functional theory investigation. Surf. Sci. 602, 2639-2642.
  • Rojas Cervellera, V., Alberti, M., Huarte-Larranaga, F., 2008. A molecular dynamics simulation of air adsorption in single-walled carbon nanotube bundles. Int. J. Quantum Chem. 108, 1714-1720.
  • Rodriguez, J.A., Liu, P., Vines, F., Illas, F., Takahashi, Y., Nakamura, K., 2008. Dissociation of SO(2) on Au/TiC(001): Effects of Au-C interactions and charge polarization. Angew. Chem.-Int. Edit. 47, 6685-6689.
  • Rivero, P., Moreira, I.d.P.R., Illas, F., Scuseria, G.E., 2008. Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems. J. Chem. Phys. 129.
  • Puy, J., Galceran, J., Huidobro, C., Companys, E., Samper, N., Garces, J.L., Mas, F., 2008. Conditional Affinity Spectra of Pb2+-Humic Acid Complexation from Data Obtained with AGNES. Environ. Sci. Technol. 42, 9289-9295.
  • Pinsky, M., Dryzun, C., Casanova, D., Alemany, P., Avnir, D., 2008. Analytical Methods for Calculating Continuous Symmetry Measures and the Chirality Measure. J. Comput. Chem. 29, 2712-2721.
  • Pardo, E., Ruiz-Garcia, R., Cano, J., Ottenwaelder, X., Lescouezec, R., Journaux, Y., Lloret, F., Julve, M., 2008. Ligand design for multidimensional magnetic materials: a metallosupramolecular perspective. Dalton Trans., 2780-2805.
  • Pardo, E., Carrasco, R., Ruiz-Garcia, R., Julve, M., Lloret, F., Munoz, M.C., Journaux, Y., Ruiz, E., Cano, J., 2008. Structure and magnetism of dinuclear Copper(II) metallacyclophanes with oligoacenebis (oxamate) bridging ligands: Theoretical predictions on wirelike magnetic coupling. J. Am. Chem. Soc. 130, 576-585.
  • Ordejon, B., de Graaf, C., Sousa, C., 2008. Light-induced excited-state spin trapping in tetrazole-based spin crossover systems. J. Am. Chem. Soc. 130, 13961-13968.
  • Olivella, S., Sole, A., Lledo, A., Ji, Y., Verdaguer, X., Suau, R., Riera, A., 2008. Theoretical and Experimental Studies on the Mechanism of Norbornadiene Pauson-Khand Cycloadducts Photorearrangement. Is There a Pathway on the Excited Singlet Potential Energy Surface? J. Am. Chem. Soc. 130, 16898-16907.
  • Moreira, I.d.P.R., Wojdel, J.C., Illas, F., Chiesa, M., Giamello, E., 2008. Evidence of magnetic ordering of paramagnetic surface defects on partially hydroxylated MgO nanocrystals. Chem. Phys. Lett. 462, 78-83
  • Moix, M., Huarte-Larranaga, F., 2008. Direct quantum mechanical calculation of the F+H(2) -> HF+H thermal rate constant. Chem. Phys. 351, 65-71.
  • Mohammad, A.B., Yudanov, I.V., Lim, K.H., Neyman, K.M., Roesch, N., 2008. Hydrogen activation on silver: A computational study on surface and subsurface oxygen species. J. Phys. Chem. C 112, 1628-1635.
  • Migani, A., Loschen, C., Illas, F., Neyman, K.M., 2008. Towards size-converged properties of model ceria nanoparticles: Monitoring by adsorbed CO using DFT plus U approach. Chem. Phys. Lett. 465, 106-109.
  • Mayneris, J., Gonzalez, M., Gray, S.K., 2008. Real wavepacket code for ABC plus D -> AB plus CD reactive scattering. Computer Physics Communications 179, 741-747.
  • Mayneris, J., Daniel Sierra, J., Gonzalez, M., 2008. Time dependent quantum dynamics study of the Ne+H-2(+)(v=0-4)-> NeH++H proton transfer reaction. J. Chem. Phys. 128.
  • Maganas, D., Kyritsis, P., Aullon, G., Alvarez, S., 2008. Ligands that enforce unnatural stereospinomers. Dalton Trans., 2235-2237.
  • Loschen, C., Migani, A., Bromley, S.T., Illas, F., Neyman, K.M., 2008. Density functional studies of model cerium oxide nanoparticles. PCCP Phys. Chem. Chem. Phys. 10, 5730-5738.
  • Llunell, M., Alemany, P., Bofill, J.M., 2008. Narcissistic reaction pathways: an example of Maxwell’s theorem of geometrical optics applied to the intrinsic reaction coordinate model. Theor. Chem. Acc. 121, 279-288.
  • Llunell, M., Alemany, P., Bofill, J.M., 2008. Conformational analysis of molecular machines: Internal rotation and enantiomerization in triptycyl 3 helicene. ChemPhysChem 9, 1117-1119.
  • Lloret, F., Julve, M., Cano, J., Ruiz-Garcia, R., Pardo, E., 2008. Magnetic properties of six-coordinated high-spin cobalt(II) complexes: Theoretical background and its application. Inorg. Chim. Acta 361, 3432-3445.
  • Lagana, A., Lago, N.F., Rampino, S., Huarte-Larranaga, F., Garcia, E., 2008. Thermal rate coefficients in collinear versus bent transition state reactions: the N + N-2 case study. Phys. Scr. 78.
  • Jornet, J., Robb, M.A., Deumal, M., Novoa, J.J., 2008. A first-principles bottom-up study of the magnetic interaction mechanism in the bulk ferromagnet p-O(2)N-C(6)F(4)-CNSSN. Inorg. Chim. Acta 361, 3586-3592.
  • Illas, F., 2008. Ab initio computational models in materials science: A common playground for surface chemistry and solid-state physics. Chem. Eng. Commun. 195, 1465-1476.
  • Gomes, J.R.B., Bofill, J.M., Illas, F., 2008. Azomethane decomposition catalyzed by Pt(111): An example of anti-Bronsted-Evans-Polanyi behavior. J. Phys. Chem. C 112, 1072-1080.
  • Garcia-Yoldi, I., Miller, J.S., Novoa, J.J., 2008. Cyanil (2)(2-) dimers possess long, two-electron ten-center (2e(-)/10c) multicenter bonding. PCCP Phys. Chem. Chem. Phys. 10, 4106-4109.
  • Garces, J.L., Acerenza, L., Mizraji, E., Mas, F., 2008. A Hierarchical Approach to Cooperativity in Macromolecular and Self-Assembling Binding Systems. J. Biol. Phys. 34, 213-235.
  • Florez, E., Mondragon, F., Fuentealba, P., Illas, F., 2008. Effect of surface site on the spin state of first-row transition metals adsorbed on MgO: Embedded cluster model and hybrid density functional theory calculations. Phys. Rev. B 78.
  • Echeverria, J., Casanova, D., Llunell, M., Alemany, P., Alvarez, S., 2008. Molecules and crystals with both icosahedral and cubic symmetry. Chem. Commun., 2717-2725.
  • Echeverria, J., Alvarez, S., 2008. Application of Symmetry Operation Measures in Structural Inorganic Chemistry. Inorg. Chem. 47, 10965-10970.
  • de la Pena O’Shea, V.A., Gonzalez, S., Illas, F., Fierro, J.L.G., 2008. Evidence for spontaneous CO2 activation on cobalt surfaces. Chem. Phys. Lett. 454, 262-268.
  • David, C., Companys, E., Galceran, J., Lluis Garces, J., Mas, F., Rey-Castro, C., Salvador, J., Puy, J., 2008. Competitive Cd2+/H+ complexation to polyacrylic acid described by the stepwise and intrinsic stability constants. J. Phys. Chem. B 112, 10092-10100.
  • Cordero, B., Gomez, V., Platero-Prats, A.E., Reves, M., Echeverria, J., Cremades, E., Barragan, F., Alvarez, S., 2008. Covalent radii revisited. Dalton Trans., 2832-2838.
  • Cirera, J., Ruiz, E., Alvarez, S., 2008. Stereochemistry and spin state in four-coordinate transition metal compounds. Inorg. Chem. 47, 2871-2889.
  • Cirera, J., Ruiz, E., 2008. Exchange coupling in (CuGdIII)-Gd-II dinuclear complexes: A theoretical perspective. C. R. Chim. 11, 1227-1234.
  • Cauchy, T., Ruiz, E., Alvarez, S., 2008. Exchange interactions in a Fe-5 complex: A theoretical study using density functional theory. Inorg. Chim. Acta 361, 3832-3835.
  • Casasus, R., Climent, E., Marcos, M.D., Martinez-Manez, R., Sancenon, F., Soto, J., Amoros, P., Cano, J., Ruiz, E., 2008. Dual aperture control on pH- and anion-driven supramolecular nanoscopic hybrid gate-like ensembles. J. Am. Chem. Soc. 130, 1903-1917.
  • Carro, P., Salvarezza, R., Torres, D., Illas, F., 2008. On the Thermodynamic Stability of (root 3 x root 3)R30 degrees Methanethiolate Lattice on Reconstructed Au(111) Surface Models. J. Phys. Chem. C 112, 19121-19124.
  • Cangussu, D., Pardo, E., Dul, M.-C., Lescouezec, R., Herson, P., Journaux, Y., Pedroso, E.F., Pereira, C.L.M., Stumpf, H.O., Munoz, M.C., Ruiz-Garcia, R., Cano, J., Julve, M., Lloret, F., 2008. Rational design of a new class of heterobimetallic molecule-based magnets: Synthesis, crystal structures, and magnetic properties of oxamato-bridged M-3 ‘ M-2 (M ‘ = Li-I and Mn-II; M = Ni-II and Co-II) open-frameworks with a three-dimensional honeycomb architecture. Inorg. Chim. Acta 361, 3394-3402.
  • Canela-Xandri, O., Sagues, F., Reigada, R., Buceta, J., 2008. A Spatial Toggle Switch Drives Boundary Formation in Development. Biophys. J. 95, 5111-5120.
  • Bromley, S.T., Bandow, B., Hartke, B., 2008. Structural Correspondences between the Low-Energy Nanoclusters of Silica and Water. J. Phys. Chem. C 112, 18417-18425.
  • Branda, M.M., Loschen, C., Neyman, K.M., Illas, F., 2008. Atomic and Electronic Structure of Cerium Oxide Stepped Model Surfaces. J. Phys. Chem. C 112, 17643-17651.
  • Boronat, M., May, M., Illas, F., 2008. Origin of chemoselective behavior of S-covered Cu(111) towards catalytic hydrogenation of unsaturated aldehydes. Surf. Sci. 602, 3284-3290.
  • Belo, D., Mendonca, J., Santos, I.C., Jesus Pereira, L.C., Almeida, M., Novoa, J.J., Rovira, C., Veciana, J., Gama, V., 2008. Metallocenium Salts of Nickel Bis(alpha-thiophenedithiolate) M(Cp*)(2) Ni(alpha-tpdt)(2) (M = Fe, Mn, Cr) – Metamagnetism and Magnetic Frustration. Eur. J. Inorg. Chem., 5327-5337.
  • Bartolomei, M., Cappelletti, D., de Petris, G., Moix Teixidor, M., Pirani, F., Rosi, M., Vecchiocattivi, F., 2008. The intermolecular potential in NO-N(2) and (NO-N(2))(+) systems: implications for the neutralization of ionic molecular aggregates. PCCP Phys. Chem. Chem. Phys. 10, 5993-6001.
  • Armentano, D., Marino, N., Mastropietro, T.F., Martinez-Lillo, J., Cano, J., Julve, M., Lloret, F., De Munno, G., 2008. Self-Assembly of a Chiral Carbonate- and Cytidine-Containing Dodecanuclear Copper(II) Complex: a Multiarm-Supplied Globular Capsule. Inorg. Chem. 47, 10229-10231.
  • Arasa, C., Busnengo, H.F., Salin, A., Sayos, R., 2008. Classical dynamics study of atomic oxygen sticking on the beta-cristobalite (100) surface. Surf. Sci. 602, 975-985.
  • Alfonso-Prieto, M., Vidossich, P., Rodriguez-Fortea, A., Carpena, X., Fita, I., Loewen, P.C., Rovira, C., 2008. Electronic State of the Molecular Oxygen Released by Catalase. J. Phys. Chem. A 112, 12842-12848.
  • Alemany, P., Llunell, M., Canadell, E., 2008. Roles of cations, electronegativity difference, and anionic interlayer interactions in the metallic versus nonmetallic character of Zintl phases related to arsenic. J. Comput. Chem. 29, 2144-2153.
  • Alberti, M., Aguilar, A., Bartolomei, M., Cappelletti, D., Lagana, A., Lucas, J.M., Pirani, F., 2008. Small water clusters: The cases of rare gas-water, alkali ion-water and water dimer. In: Gervasi, O., Murgante, B. (Eds.), Computational Science and Its Applications – Iccsa 2008, Pt 1, Proceedings, pp. 1026-1035.
  • Alberti, M., Aguilar, A., Bartolomei, M., Cappelletti, D., Lagana, A., Lucas, J.M., Pirani, F., 2008. Small water clusters: The cases of rare gas-water, alkali ion-water and water dimer. In: Schlichting, C.D., Mousseau, T.A. (Eds.), Annals of the New York Academy of Sciences, pp. 1026-1035.
  • Alberti, M., Aguilar, A., Bartolomei, M., Cappelletti, D., Lagana, A., Lucas, J.M., Pirani, F., 2008. A study to improve the van der Waals component of the interaction in water clusters. Phys. Scr. 78.