Publications by the researcher in collaboration with Frances Illas Riera (12)

2018

  1. Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes

    Journal of Physical Chemistry A, Vol. 122, Núm. 13, pp. 3423-3432

2017

  1. Calix[: N] arene-based polyradicals: Enhancing ferromagnetism by avoiding edge effects

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 35, pp. 24264-24270

2016

  1. Helical Folding-Induced Stabilization of Ferromagnetic Polyradicals Based on Triarylmethyl Radical Derivatives

    Journal of the American Chemical Society, Vol. 138, Núm. 16, pp. 5271-5275

  2. Magnetic coupling constants in three electrons three centers problems from effective hamiltonian theory and validation of broken symmetry-based approaches

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 7, pp. 3228-3235

  3. Triplet-singlet gap in structurally flexible organic diradicals

    9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014)

2015

  1. Discovery of the K4 Structure Formed by a Triangular π Radical Anion

    Journal of the American Chemical Society, Vol. 137, Núm. 24, pp. 7612-7615

  2. Handling Magnetic Coupling in Trinuclear Cu(II) Complexes

    Journal of Chemical Theory and Computation, Vol. 11, Núm. 8, pp. 3650-3660

  3. Spin adapted versus broken symmetry approaches in the description of magnetic coupling in heterodinuclear complexes

    Journal of Chemical Theory and Computation, Vol. 11, Núm. 3, pp. 1006-1019

  4. Triplet–singlet gap in structurally flexible organic diradicals

    Theoretical Chemistry Accounts, Vol. 134, Núm. 2

2014

  1. Identifying atomic sites in N-doped pristine and defective graphene from ab initio core level binding energies

    Carbon, Vol. 76, pp. 155-164

  2. The triplet-singlet gap in the m -Xylylene radical: A not so simple One

    Journal of Chemical Theory and Computation, Vol. 10, Núm. 1, pp. 335-345

  3. Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals

    Theoretical Chemistry Accounts, Vol. 133, Núm. 4, pp. 1-12