Publicaciones en colaboración con investigadores/as de Universitat de Girona (40)

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

2011

  1. 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

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. Reaction mechanisms for graphene and carbon nanotube fluorination

    Journal of Physical Chemistry C, Vol. 114, Núm. 8, pp. 3340-3345

2009

  1. Accurate Evaluation of Vibrational Nonlinear Optical Properties

    COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING, VOL 2

  2. Accurate evaluation of vibrational nonlinear optical properties

    AIP Conference Proceedings

  3. Local aromaticity of pristine and fluorinated carbon nanotubes

    Journal of Nanoscience and Nanotechnology

  4. Role of vibrational anharmonicity in atmospheric radical hydrogen-bonded complexes

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 30, pp. 6377-6388

2008

  1. The hardness Kernel as the basis for global and local reactivity indices

    Journal of Computational Chemistry, Vol. 29, Núm. 7, pp. 1064-1072