Publicaciones en colaboración con investigadoras/es de Universitat de Girona (40)

2021

  1. Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields

    ACS Catalysis, Vol. 11, Núm. 23, pp. 14467-14479

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

2012

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

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

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

    AIP Conference Proceedings

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

2007

  1. Chapter 3 The breakdown of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations

    Theoretical and Computational Chemistry, Vol. 19, pp. 31-45

  2. Imaginary vibrational modes in polycyclic aromatic hydrocarbons: A challenging test for the hardness profiles

    ChemPhysChem, Vol. 8, Núm. 7, pp. 1065-1070

  3. On the quality of the hardness kernel and the Fukui function to evaluate the global hardness

    Journal of Computational Chemistry, Vol. 28, Núm. 2, pp. 574-583

  4. The breakdown of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations

    THEORETICAL ASPECTS OF CHEMICAL REACTIVITY (ELSEVIER SCIENCE BV), pp. 31-45

  5. Treatment of vibronic interactions using variational methods for nuclear motion

    AIP Conference Proceedings

  6. Treatment of vibronic interactions using variational methods for nuclear motion

    COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B

  7. Variational calculation of static and dynamic vibrational nonlinear optical properties

    Journal of Chemical Physics, Vol. 127, Núm. 8