Publicaciones en colaboración con investigadoras/es de Instituto de Química Avanzada de Cataluña (25)

2024

  1. Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?

    Journal of Chemical Theory and Computation, Vol. 20, Núm. 8, pp. 3144-3153

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

  2. Experimental techniques used for the characterization of soft nanoparticles

    RSC Nanoscience and Nanotechnology, Vol. 2014-January, Núm. 34, pp. 19-108

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