Publicaciones en colaboración con investigadoras/es de Instituto de Química Avanzada de Cataluña (21)

2020

  1. Stepwise mechanism for the bromination of arenes by a hypervalent iodine reagent

    Journal of Organic Chemistry, Vol. 85, Núm. 4, pp. 2142-2150

2017

  1. Design of Hückel-Möbius Topological Switches with High Nonlinear Optical Properties

    Journal of Physical Chemistry C, Vol. 121, Núm. 35, pp. 19348-19357

  2. Relevance of the DFT method to study expanded porphyrins with different topologies

    Journal of Computational Chemistry, Vol. 38, Núm. 32, pp. 2819-2828

2014

  1. Effect of the meso-substituent in the hückel-to-möbius topological switches

    Journal of Organic Chemistry, Vol. 79, Núm. 11, pp. 5036-5046

2012

  1. Effects of a single water molecule on the OH + H 2O 2 reaction

    Journal of Physical Chemistry A, Vol. 116, Núm. 24, pp. 5821-5829

  2. Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch

    Journal of Chemical Physics, Vol. 137, Núm. 18

  3. Is the HO 4 - anion a key species in the aqueous-phase decomposition of ozone?

    Chemistry - A European Journal, Vol. 18, Núm. 42, pp. 13435-13445

  4. On the reliability of the maximum hardness and minimum polarizability principles in nontotally symmetric vibrations

    AIP Conference Proceedings

  5. Sulfuric acid as autocatalyst in the formation of sulfuric acid

    Journal of the American Chemical Society, Vol. 134, Núm. 51, pp. 20632-20644

  6. The applicability of the HSAB principle

    AIP Conference Proceedings

  7. Theoretical study of the switching between Hückel and Möbius topologies for expanded porphyrins

    Journal of Physical Chemistry C, Vol. 116, Núm. 45, pp. 24358-24366

2011

  1. A new approach to local hardness

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 33, pp. 15003-15015

  2. Anharmonicity and the Eigen-Zundel dilemma in the IR spectrum of the protonated 21 water cluster

    Journal of Chemical Theory and Computation, Vol. 7, Núm. 2, pp. 467-472

  3. Effects of the substituents on the reactivity of carbonyl oxides. A theoretical study on the reaction of substituted carbonyl oxides with water

    Physical Chemistry Chemical Physics, Vol. 13, Núm. 28, pp. 13034-13045

  4. Evaluation of the nonlinear optical properties for annulenes with Hückel and Möbius topologies

    Journal of Chemical Theory and Computation, Vol. 7, Núm. 12, pp. 3935-3943

  5. Protonation of water clusters induced by hydroperoxyl radical surface adsorption

    Chemistry - A European Journal, Vol. 17, Núm. 18, pp. 5076-5085

  6. The reaction between HO and (H2O)n (n = 1,3) clusters: Reaction mechanisms and tunneling effects

    Theoretical Chemistry Accounts, Vol. 128, Núm. 4, pp. 579-592

2010

  1. O2activation and selective phenolate ortho hydroxylation by an unsymmetric dicopper μη1: η1-peroxido Complex

    Angewandte Chemie - International Edition, Vol. 49, Núm. 13, pp. 2406-2409

  2. On the applicability of local softness and hardness

    Physical Chemistry Chemical Physics, Vol. 12, Núm. 5, pp. 1072-1080

  3. The reactions of SO3 with HO2 radical and H 2O⋯HO2 radical complex. Theoretical study on the atmospheric formation of HSO5 and H2SO4

    Physical Chemistry Chemical Physics, Vol. 12, Núm. 9, pp. 2116-2125