Publicaciones en las que colabora con Miquel Solà Puig (21)

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

2012

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

    AIP Conference Proceedings

2010

  1. Reaction mechanisms for graphene and carbon nanotube fluorination

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

2009

  1. Local aromaticity of pristine and fluorinated carbon nanotubes

    Journal of Nanoscience and Nanotechnology

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. 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

2006

  1. Gas-phase structures, rotational barriers, and conformational properties of hydroxyl and mercapto derivatives of cyclohexa-2,5-dienone and cyclohexa-2,5-dienthione

    Journal of Physical Chemistry A, Vol. 110, Núm. 28, pp. 8901-8911

2005

  1. An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases

    Journal of Molecular Structure: THEOCHEM, Vol. 727, Núm. 1-3 SPEC. ISS., pp. 139-148

  2. Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer

    Journal of Chemical Sciences, Vol. 117, Núm. 5, pp. 549-554

  3. Generalizing the breakdown of the maximum hardness and minimum polarizabilities principles for nontotally symmetric vibrations to non-π-conjugated organic molecules

    Journal of Physical Chemistry A, Vol. 109, Núm. 4, pp. 615-621

  4. The breakdown of the minimum polarizability principle in vibrational motions as an indicator of the most aromatic center

    Chemistry - A European Journal, Vol. 11, Núm. 20, pp. 6024-6031

2004

  1. Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

    Journal of Chemical Physics, Vol. 120, Núm. 14, pp. 6346-6355

  2. The hardness profile as a tool to detect spurious stationary points in the potential energy surface

    Journal of Chemical Physics, Vol. 120, Núm. 23, pp. 10914-10924

2003

  1. Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules

    Journal of Chemical Physics, Vol. 118, Núm. 2, pp. 711-718

  2. Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally-Symmetric Vibrations and the Pseudo-Jahn-Teller Effect

    Journal of Physical Chemistry A, Vol. 107, Núm. 38, pp. 7337-7339

  3. Relations among several nuclear and electronic density functional reactivity indexes

    Journal of Chemical Physics, Vol. 119, Núm. 18, pp. 9393-9400

2002

  1. Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

    Journal of Chemical Physics, Vol. 117, Núm. 23, pp. 10561-10570

  2. Global hardness evaluation using simplified models for the hardness kernel

    Journal of Physical Chemistry A, Vol. 106, Núm. 18, pp. 4632-4638

  3. Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

    Journal of Chemical Physics, Vol. 116, Núm. 13, pp. 5363-5373