Publications in collaboration with researchers from Universitat de Barcelona (21)

2024

  1. Modulated spin dynamics of [Co2] coordination helicates via differential strand composition

    Dalton Transactions

2022

  1. Unparalleled selectivity and electronic structure of heterometallic [LnLn′Ln] molecules as 3-qubit quantum gates

    Chemical Science, Vol. 13, Núm. 19, pp. 5574-5581

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

  2. Design of multi-functional 2D open-shell organic networks with mechanically controllable properties

    Chemical Science, Vol. 8, Núm. 2, pp. 1027-1039

  3. Redox-Induced Gating of the Exchange Interactions in a Single Organic Diradical

    ACS Nano, Vol. 11, Núm. 6, pp. 5879-5883

2016

  1. Exchange Coupling Inversion in a High-Spin Organic Triradical Molecule

    Nano Letters, Vol. 16, Núm. 3, pp. 2066-2071

  2. 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

  3. 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

  4. 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. Characterization of a robust CoII fluorescent complex deposited intact on HOPG

    Chemistry - A European Journal, Vol. 20, Núm. 33, pp. 10439-10445

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

    Carbon, Vol. 76, pp. 155-164

  3. Nanoparticles of Ni(II) and Co(II) metallo-organic molecular materials

    Journal of Nanoparticle Research, Vol. 16, Núm. 1

  4. 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

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

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

2013

  1. Microwave assisted synthesis in coordination chemistry

    Polyhedron, Vol. 52, pp. 781-787