Publicaciones en colaboración con investigadores/as de University of Mons (6)

2024

  1. Optical Properties of H-Bonded Heterotriangulene Supramolecular Polymers: Charge-Transfer Excitations Matter

    Journal of Physical Chemistry Letters, Vol. 15, Núm. 30, pp. 7814-7821

  2. Theoretical description of photoinduced electron transfer in donor-acceptor supramolecular complexes based on carbon buckybowls

    Journal of Chemical Physics, Vol. 161, Núm. 1

2023

  1. Morphology, dynamic disorder, and charge transport in an indoloindole-based hole-transporting material from a multi-level theoretical approach

    Faraday Discussions, Vol. 250, pp. 202-219

2013

  1. Nonlocal van der Waals approach merged with double-hybrid density functionals: Toward the accurate treatment of noncovalent interactions

    Journal of Chemical Theory and Computation, Vol. 9, Núm. 8, pp. 3437-3443

  2. Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods

    Journal of Chemical Physics, Vol. 138, Núm. 20

2011

  1. Ab initio modeling of donor-acceptor interactions and charge-transfer excitations in molecular complexes: The case of terthiophene- tetracyanoquinodimethane

    Journal of Chemical Theory and Computation, Vol. 7, Núm. 7, pp. 2068-2077