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Publications 2009

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.

2009

  • Zwijnenburg, M.A., Sokol, A.A., Sousa, C., Bromley, S.T., 2009. The effect of local environment on photoluminescence: A time-dependent density functional theory study of silanone groups on the surface of silica nanostructures. J. Chem. Phys. 131.
  • Wojdel, J.C., Moreira, I.d.P.R., Illas, F., 2009. Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog. J. Chem. Phys. 130.
  • Wojdel, J.C., Moreira, I.d.P.R., Illas, F., 2009. Chemical Bonding and Electronic and Magnetic Structure in LaOFeAs. J. Am. Chem. Soc. 131, 906-+.
  • Wojdel, J.C., Moreira, I.d.P.R., Bromley, S.T., Illas, F., 2009. Prediction of half-metallic conductivity in Prussian Blue derivatives. J. Mater. Chem. 19, 2032-2036.
  • Wojdel, J.C., 2009. First principles calculations on the influence of water-filled cavities on the electronic structure of Prussian Blue. J. Mol. Model. 15, 567-572.
  • Vines, F., Neyman, K.M., Goerling, A., 2009. Carbon on Platinum Substrates: From Carbidic to Graphitic Phases on the (111) Surface and on Nanoparticles. J. Phys. Chem. A 113, 11963-11973.
  • Vines, F., Loschen, C., Illas, F., Neyman, K.M., 2009. Edge sites as a gate for subsurface carbon in palladium nanoparticles. J. Catal. 266, 59-63.
  • Villacanas, O., Madurga, S., Giralt, E., Belda, I., 2009. Explicit Treatment of Water Molecules in Protein-Ligand Docking. Curr. Comput.-Aided Drug Des. 5, 145-154.
  • Valero, R., Gomes, J.R.B., Truhlar, D.G., Illas, F., 2009. Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001) (vol 129, art no 124710, 2008). J. Chem. Phys. 130.
  • Ullner, E., Buceta, J., Diez-Noguera, A., Garcia-Ojalvo, J., 2009. Noise-induced Coherence in Multicellular Circadian Clocks. Biophys. J. 96, 3573-3581.
  • Tielens, F., Humblot, V., Pradier, C.-M., Calatayud, M., Illas, F., 2009. Stability of Binary SAMs Formed by omega-Acid and Alcohol Functionalized Thiol Mixtures. Langmuir 25, 9980-9985.
  • Tarrago, T., Martin-Benito, J., Sabido, E., Claasen, B., Madurga, S., Gairi, M., Valpuesta, J.M., Giralt, E., 2009. A new side opening on prolyl oligopeptidase revealed by electron microscopy. FEBS Lett. 583, 3344-3348.
  • Sanz, A.S., Gimenez, X., Bofill, J.M., Miret-Artes, S., 2009. Understanding chemical reactions within a generalized Hamilton-Jacobi framework. Chem. Phys. Lett. 478, 89-96.
  • Ruiz-Martinez, A., Alvarez, S., 2009. Stereochemistry of Compounds with Coordination Number Ten. Chem.-Eur. J. 15, 7470-7480.
  • Roy, S., Mandal, T.N., Barik, A.K., Gupta, S., Salah El Fallah, M., Tercero, J., Butcher, R.J., Kar, S.K., 2009. Ferro- and anti-ferromagnetically coupled tetracopper(II) 2 x 2 homoleptic rectangular grids supported by both mu-O and mu-(N-N) bridges derived from a new pyrazole based polydentate Schiff base ligand-magneto-structural correlations and DFT calculation. Dalton Trans., 8215-8226.
  • Roldan, A., Torres, D., Ricart, J.M., Illas, F., 2009. On the effectiveness of partial oxidation of propylene by gold: A density functional theory study. J. Mol. Catal. A-Chem. 306, 6-10.
  • Roldan, A., Ricart, J.M., Illas, F., 2009. Growth and properties of Au nanowires. Mol. Simul. 35, 1051-1056.
  • Roldan, A., Manel Ricart, J., Illas, F., 2009. Influence of the exchange-correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles. Theor. Chem. Acc. 123, 119-126.
  • Roldan, A., Gonzalez, S., Ricart, J.M., Illas, F., 2009. Critical Size for O-2 Dissociation by Au Nanoparticles. ChemPhysChem 10, 348-351.
  • Rodriguez-Fortea, A., Llunell, M., Alemany, P., Canadell, E., 2009. Electronic Structure and Spin Exchange Interactions in Na2V3O7: a Vanadium(IV) Oxide Nanotubular Phase. Inorg. Chem. 48, 5779-5789.
  • Rodriguez-Dieguez, A., Mota, A.J., Cano, J., Ruiz, J., Choquesillo-Lazarte, D., Colacio, E., 2009. Structure, magnetism and DFT studies of dinuclear and chain complexes containing the tetrazolate-5-carboxylate multidentate bridging ligand. Dalton Trans., 6335-6344.
  • Rodriguez, J.A., Liu, P., Takahashi, Y., Nakamura, K., Vines, F., Illas, F., 2009. Desulfurization of Thiophene on Au/TiC(001): Au-C Interactions and Charge Polarization. J. Am. Chem. Soc. 131, 8595-8602.
  • Rivero, P., Moreira, I.d.P.R., Scuseria, G.E., Illas, F., 2009. Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals. Phys. Rev. B 79.
  • Rivero, P., Loschen, C., Moreira, I.D.P.R., Illas, F., 2009. Performance of Plane-Wave-Based LDA plus U and GGA plus U Approaches to Describe Magnetic Coupling in Molecular Systems. J. Comput. Chem. 30, 2316-2326
  • Rey-Castro, C., Mongin, S., Huidobro, C., David, C., Salvador, J., Lluis Garces, J., Galceran, J., Mas, F., Puy, J., 2009. Effective Affinity Distribution for the Binding of Metal Ions to a Generic Fulvic Acid in Natural Waters. Environ. Sci. Technol. 43, 7184-7191.
  • Petersen, L., Ardevol, A., Rovira, C., Reilly, P.J., 2009. Mechanism of Cellulose Hydrolysis by Inverting GH8 Endoglucanases: A QM/MM Metadynamics Study. J. Phys. Chem. B 113, 7331-7339.
  • Pardo, E., Cangussu, D., Lescouezec, R., Journaux, Y., Pasan, J., Delgado, F.S., Ruiz-Perez, C., Ruiz-Garcia, R., Cano, J., Julve, M., Lloret, F., 2009. Molecular-Programmed Self-Assembly of Homo- and Heterometallic Tetranuclear Coordination Compounds: Synthesis, Crystal Structures, and Magnetic Properties of Rack-Type (Cu2M2II)-M-II Complexes (M = Cu and Ni) with Tetranucleating Phenylenedioxamato Bridging Ligands. Inorg. Chem. 48, 4661-4673.
  • Paolantoni, M., Lago, N.F., Alberti, M., Lagana, A., 2009. Tetrahedral Ordering in Water: Raman Profiles and Their Temperature Dependence. J. Phys. Chem. A 113, 15100-15105.
  • Olivella, S., Sole, A., Bofill, J.M., 2009. Theoretical Mechanistic Study of the Oxidative Degradation of Benzene in the Troposphere: Reaction of Benzene-HO Radical Adduct with O-2. J. Chem. Theory Comput. 5, 1607-1623.
  • Obiol-Pardo, C., Rubio-Martinez, J., 2009. Homology modeling of human transketolase: Description of critical sites useful for drug design and study of the cofactor binding mode (vol 27, pg 723, 2009). J. Mol. Graph. 27, 983-983.
  • Obiol-Pardo, C., Rubio-Martinez, J., 2009. Homology modeling of human Transketolase: Description of critical sites useful for drug design and study of the cofactor binding mode. J. Mol. Graph. 27, 723-734.
  • Novoa, J.J., Stephens, P.W., Weerasekare, M., Shum, W.W., Miller, J.S., 2009. The Tetracyanopyrazinide Dimer Dianion, TCNP (2)(2-)center dot 2-Electron 8-Center Bonding. J. Am. Chem. Soc. 131, 9070-9075.
  • Mota, F., Miller, J.S., Novoa, J.J., 2009. Comparative Analysis of the Multicenter, Long Bond in TCNE (center dot-) and Phenalenyl Radical Dimers: A Unified Description of Multicenter, Long Bonds. J. Am. Chem. Soc. 131, 7699-7707.
  • Migani, A., Neyman, K.M., Illas, F., Bromley, S.T., 2009. Exploring Ce3+/Ce4+ cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations. J. Chem. Phys. 131.
  • Mayneris-Perxachs, J., Gonzalez, M., 2009. Time-Dependent Quantum Dynamics Study of the Ne + H-2(+) (nu=0-9) and D-2(+) (nu=0-12) Proton Transfer Reactions at Thermal Collision Energies. J. Phys. Chem. A 113, 4105-4109.
  • Martinez, U., Pacchioni, G., Illas, F., 2009. Enhanced magnetic moments of Fe clusters supported on MgO/Fe(001) ultrathin films. J. Chem. Phys. 130.
  • Marta Branda, M., Castellani, N.J., Grau-Crespo, R., de Leeuw, N.H., Hernandez, N.C., Sanz, J.F., Neyman, K.M., Illas, F., 2009. On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111). J. Chem. Phys. 131.
  • Maria Bofill, J., 2009. Is the reduced gradient following path a curve with extremal properties? J. Chem. Phys. 130.
  • Manca, G., Cano, J., Ruiz, E., 2009. Exchange Interactions in Azido-Bridged Ligand Ni-II Complexes: A Theoretical Analysis. Inorg. Chem. 48, 3139-3144.
  • Malave Osuna, R., Ruiz Delgado, M.C., Hernandez, V., Lopez Navarrete, J.T., Vercelli, B., Zotti, G., Novoa, J.J., Suzuki, Y., Yamaguchi, S., Henssler, J.T., Matzger, A.J., 2009. Oxidation of End-Capped Pentathienoacenes and Characterization of Their Radical Cations. Chem.-Eur. J. 15, 12346-12361.
  • Madurga, S., Lluis Garces, J., Companys, E., Rey-Castro, C., Salvador, J., Galceran, J., Vilaseca, E., Puy, J., Mas, F., 2009. Ion binding to polyelectrolytes: Monte Carlo simulations versus classical mean field theories. Theor. Chem. Acc. 123, 127-135.
  • Lucas, J.M., de Andres, J., Sogas, J., Alberti, M., Bofill, J.M., Bassi, D., Ascenzi, D., Tosi, P., Aguilar, A., 2009. An experimental guided-ion-beam and ab initio study of the ion-molecule gas-phase reactions between Li+ ions and iso-C3H7Cl in their ground electronic state. J. Chem. Phys. 131.
  • Lucas, J.M., de Andres, J., Lopez, E., Alberti, M., Bofill, J.M., Bassi, D., Ascenzi, D., Tosi, P., Aguilar, A., 2009. Guided-Ion-Beam and ab Initio Study of the Li+, K+, and Rb+ Association Reactions with Gas-Phase Butanone and Cyclohexanone in Their Ground Electronic States. J. Phys. Chem. A 113, 14766-14773.
  • Llunell, M., Alemany, P., Moreira, I.d.P.R., 2009. Electronic Structure and Magnetic Properties of Potassium Ozonide KO3. Inorg. Chem. 48, 5938-5945.
  • Lluis Garces, J., Rey-Castro, C., David, C., Madurga, S., Mas, F., Pastor, I., Puy, J., 2009. Model-Independent Link between the Macroscopic and Microscopic Descriptions of Multidentate Macromolecular Binding: Relationship between Stepwise, Intrinsic, and Microscopic Equilibrium Constants. J. Phys. Chem. B 113, 15145-15155.
  • Lim, K.H., Mohammad, A.B., Yudanov, I.V., Neyman, K.M., Bron, M., Claus, P., Roesch, N., 2009. Mechanism of Selective Hydrogenation of alpha,beta-Unsaturated Aldehydes on Silver Catalysts: A Density Functional Study. J. Phys. Chem. C 113, 13231-13240.
  • Larregola, S.A., Antonio Alonso, J., Pedregosa, J.C., Jesus Martinez-Lope, M., Alguero, M., De la Pena-O’shea, V., Porcher, F., Illas, F., 2009. The role of the Pb2+ 6s lone pair in the structure of the double perovskite Pb2ScSbO6. Dalton Trans., 5453-5459.
  • Lappert, M.F., Alvarez, S., Aullon, G., Fandos, R., Otero, A., Rodriguez, A., Rojas, S., Terreros, P., 2009. Reactivity of a Super-Electron-Rich Olefin Derived from Cyclam. Eur. J. Inorg. Chem., 1851-1860.
  • Lago, N.F., Huarte Larranaga, F., Alberti, M., 2009. On the suitability of the ILJ function to match different formulations of the electrostatic potential for water-water interactions. Eur. Phys. J. D 55, 75-85.
  • Jornet-Somoza, J., Deumal, M., Turnbull, M.M., Novoa, J.J., 2009. On the existence of temperature induced changes in the magnetic topology of crystals that show no first-order crystallographic phase transitions. Polyhedron 28, 1965-1971.
  • Her, J.-H., Stephens, P.W., Ribas-Arino, J., Novoa, J.J., Shum, W.W., Miller, J.S., 2009. Structure and Magnetic Interactions in the Organic-Based Ferromagnet Decamethylferrocenium Tetracyanoethenide, FeCp*(2) (center dot+) TCNE (center dot-). Inorg. Chem. 48, 3296-3307.
  • Grillo-Bosch, D., Carulla, N., Cruz, M., Sanchez, L., Pujol-Pina, R., Madurga, S., Rabanal, F., Giralt, E., 2009. Retro-Enantio N-Methylated Peptides as beta-Amyloid Aggregation Inhibitors. ChemMedChem 4, 1488-1494.
  • Gonzalez-Alvarez, A., Alfonso, I., Cano, J., Diaz, P., Gotor, V., Gotor-Fernandez, V., Garcia-Espana, E., Garcia-Granda, S., Jimenez, H.R., Lloret, F., 2009. A Ferromagnetic Cu-3(OH)(2) (4+) Cluster Formed inside a Tritopic Nonaazapyridinophane: Crystal Structure and Solution Studies. Angew. Chem.-Int. Edit. 48, 6055-6058.
  • Gonzalez, M.F., Maria Bofill, J., Gimenez, X., 2009. Bohmian Total Potential View to Quantum Effects III. Tunnelling in Phase Space. J. Phys. Chem. A 113, 15024-15030.
  • Gonzalez, M.F., Aguilar-Mogas, A., Gonzalez, J., Crehuet, R., Anglada, J.M., Maria Bofill, J., Gimenez, X., 2009. A Bohmian total potential view to quantum effects. II: decay of temporarily trapped states. Theor. Chem. Acc. 123, 51-58.
  • Gonzalez, J., Gimenez, X., Maria Bofill, J., 2009. A restricted quantum reaction path Hamiltonian: Theory, discrete variable representation propagation algorithm, and applications. J. Chem. Phys. 131.
  • Gimenez-Oya, V., Villacanas, O., Fernandez-Busquets, X., Rubio-Martinez, J., Imperial, S., 2009. Mimicking direct protein-protein and solvent-mediated interactions in the CDP-methylerythritol kinase homodimer: a pharmacophore-directed virtual screening approach. J. Mol. Model. 15, 997-1007.
  • Garcia-Yoldi, I., Miller, J.S., Novoa, J.J., 2009. Theoretical Study of the Electronic Structure of Tetrathiafulvalene (2)(2+) Dimers and Their Long, Intradimer Multicenter Bonding in Solution and the Solid State. J. Phys. Chem. A 113, 484-492.
  • Garcia-Yoldi, I., Miller, J.S., Novoa, J.J., 2009. Theoretical Study of the Electronic Structure of TCNQ (2)(2-) (TCNQ=7,7,8,8-Tetracyano-p-quinodimethane) Dimers and Their Intradimer, Long, Multicenter Bond in Solution and the Solid State. J. Phys. Chem. A 113, 7124-7132.
  • Garcia Yoldi, I., Miller, J.S., Novoa, J.J., 2009. Long, multicenter bonding in pi- terthiophene (2) (2+) dimers. Theor. Chem. Acc. 123, 137-143.
  • Gandara, F., de la Pena-O’Shea, V.A., Illas, F., Snejko, N., Praserpio, D.M., Gutierrez-Puebla, E., Monge, M.A., 2009. Three Lanthanum MOF Polymorphs: Insights into Kinetically and Thermodynamically Controlled Phases. Inorg. Chem. 48, 4707-4713.
  • Fondo, M., Ocampo, N., Garcia-Deibe, A.M., Ruiz, E., Tercero, J., Sanmartin, J., 2009. Discovering the Complex Chemistry of a Simple Ni-II/H3L System: Magnetostructural Characterization and DFT Calculations of Di- and Polynuclear Nickel(II) Compounds. Inorg. Chem. 48, 9861-9873.
  • Florez, E., Vines, F., Rodriguez, J.A., Illas, F., 2009. Adsorption and diffusion of Au atoms on the (001) surface of Ti, Zr, Hf, V, Nb, Ta, and Mo carbides. J. Chem. Phys. 130.
  • Florez, E., Feria, L., Vines, F., Rodriguez, J.A., Illas, F., 2009. Effect of the Support on the Electronic Structure of Au Nanoparticles Supported on Transition Metal Carbides: Choice of the Best Substrate for Au Activation. J. Phys. Chem. C 113, 19994-20001.
  • Fandos, R., Otero, A., Rodriguez, A., Terreros, P., Aullon, G., Alvarez, S., 2009. A New Titanium Alkoxide-Thiolate Complex as a Versatile Heterofunctional Metalloligand. Eur. J. Inorg. Chem., 1079-1085.
  • Fajin, J.L.C., Illas, F., Gomes, J.R.B., 2009. Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111). J. Chem. Phys. 130.
  • Fajin, J.L.C., Cordeiro, M.N.D.S., Illas, F., Gomes, J.R.B., 2009. Influence of step sites in the molecular mechanism of the water gas shift reaction catalyzed by copper. J. Catal. 268, 131-141.
  • Fabrega, A., Madurga, S., Giralt, E., Vila, J., 2009. Mechanism of action of and resistance to quinolones. Microb. Biotechnol. 2, 40-61.
  • Echeverria, J., Cremades, E., Amoroso, A.J., Alvarez, S., 2009. Jahn-Teller distortions of six-coordinate Cu-II compounds: cis or trans? Chem. Commun., 4242-4244.
  • Dul, M.-C., Ottenwaelder, X., Pardo, E., Lescouezec, R., Journaux, Y., Chamoreau, L.-M., Ruiz-Garcia, R., Cano, J., Julve, M., Lloret, F., 2009. Ferromagnetic Coupling by Spin Polarization in a Trinuclear Copper(II) Metallacyclophane with a Triangular Cage-Like Structure. Inorg. Chem. 48, 5244-5249.
  • Delgado-Soler, L., Toral, R., Santos Tomas, M., Rubio-Martinez, J., 2009. RED: A Set of Molecular Descriptors Based on Renyi Entropy. J. Chem Inf. Model. 49, 2457-2468.
  • Daniel Sierra, J., Martinez, R., Hernando, J., Gonzalez, M., 2009. The OH + D-2 -> HOD plus D angle-velocity distribution: quasi-classical trajectory calculations on the YZCL2 and WSLFH potential energy surfaces and comparison with experiments at E-T=0.28 eV. PCCP Phys. Chem. Chem. Phys. 11, 11520-11527.
  • Crivillers, N., Munuera, C., Mas-Torrent, M., Simao, C., Bromley, S.T., Ocal, C., Rovira, C., Veciana, J., 2009. Dramatic Influence of the Electronic Structure on the Conductivity through Open- and Closed-Shell Molecules. Adv. Mater. 21, 1177-1181.
  • Crespo, O., Concepcion Gimeno, M., Laguna, A., Ospino, I., Aullon, G., Oliva, J.M., 2009. Organometallic gold complexes of carborane. Theoretical comparative analysis of ortho, meta, and para derivatives and luminescence studies. Dalton Trans., 3807-3813.
  • Cobian, M., Alemany, P., Garcia, A., Canadell, E., 2009. Electronic Structure of the A(8)Tr(11) (A=K, Rb, Cs; Tr=Ga, In, Tl) Zintl Phases: Possible Chemical Reasons Behind Their Activated versus Non Activated Conductivity. Inorg. Chem. 48, 9792-9799.
  • Castellani, N.J., Branda, M.A., Neyman, K.M., Illas, F., 2009. Density Functional Theory Study of the Adsorption of Au Atom on Cerium Oxide: Effect of Low-Coordinated Surface Sites. J. Phys. Chem. C 113, 4948-4954.
  • Casanova, D., Head-Gordon, M., 2009. Restricted active space spin-flip configuration interaction approach: theory, implementation and examples. PCCP Phys. Chem. Chem. Phys. 11, 9779-9790.
  • Carrasco, R., Aullon, G., Alvarez, S., 2009. X-X Through-Cage Bonding in Cu, Ni, and Cr Complexes with M3X2 Cores (X = S, As). Chem.-Eur. J. 15, 536-546.
  • Butcher, R.T., Novoa, J.J., Ribas-Arino, J., Sandvik, A.W., Turnbull, M.M., Landee, C.P., Wells, B.M., Awwadi, F.F., 2009. Strong through-space two-halide magnetic exchange of-234 K in (2,5-dimethylpyrazine) copper(II) bromide. Chem. Commun., 1359-1361.
  • Bromley, S.T., Moreira, I.d.P.R., Neyman, K.M., Illas, F., 2009. Approaching nanoscale oxides: models and theoretical methods. Chem. Soc. Rev. 38, 2657-2670.
  • Boronat, M., Illas, F., Corma, A., 2009. Active Sites for H-2 Adsorption and Activation in Au/TiO2 and the Role of the Support. J. Phys. Chem. A 113, 3750-3757.
  • Aullon, G., Alvarez, S., Cao, R., Ortiz, M., Diaz-Garcia, A.M., 2009. Substitution of chloride by nitrosyl ligand in a scorpionate ruthenium(III) compound: A theoretical study. Inorg. Chim. Acta 362, 4651-4658.
  • Aullon, G., Alvarez, S., 2009. Oxidation states, atomic charges and orbital populations in transition metal complexes. Theor. Chem. Acc. 123, 67-73.
  • Arasa, C., Moron, V., Busnengo, H.F., Sayos, R., 2009. Eley-Rideal reaction dynamics between O atoms on beta-cristobalite (100) surface: A new interpolated potential energy surface and classical trajectory study. Surf. Sci. 603, 2742-2751.
  • Alvarez, S., Hoffmann, R., Mealli, C., 2009. A Bonding Quandary-or-A Demonstration of the Fact That Scientists Are Not Born With Logic. Chem.-Eur. J. 15, 8358-8373.
  • Alfonso-Prieto, M., Biarnes, X., Vidossich, P., Rovira, C., 2009. The Molecular Mechanism of the Catalase Reaction. J. Am. Chem. Soc. 131, 11751-11761.
  • Alemany, P., Llunell, M., Canadell, E., 2009. Uniform linear chains of group 11 atoms: do they have a bias towards a Peierls distortion? Theor. Chem. Acc. 123, 85-92.
  • Alemany, P., Llunell, M., Canadell, E., 2009. Host-Guest Interactions, Uniform vs Fragmented Linear Atom Chains and Likeliness of Peierls Distortions in the (Ca7N4) M-x (M = Ag, Ga, In) Phases. Inorg. Chem. 48, 2919-2931.
  • Alberti, M., Aguilar, A., Pirani, F., 2009. Cation-pi-Anion Interaction in Alkali Ion-Benzene-Halogen Ion Clusters. J. Phys. Chem. A 113, 14741-14748.
  • Alberti, M., Aguilar, A., Lucas, J.M., Pirani, F., Coletti, C., Re, N., 2009. Atom-Bond Pairwise Additive Representation for Halide-Benzene Potential Energy Surfaces: an Ab Initio Validation Study. J. Phys. Chem. A 113, 14606-14614.
  • Alberti, M., Aguilar, A., Lucas, J.M., Pirani, F., 2009. Static and dynamic properties of anionic intermolecular aggregates: the I–benzene-Ar (n) case. Theor. Chem. Acc. 123, 21-27.
  • Alberti, M., Aguilar, A., Cappelletti, D., Lagana, A., Pirani, F., 2009. On the development of an effective model potential to describe water interaction in neutral and ionic clusters. Int. J. Mass Spectrom. 280, 50-56.