Publicaciones en colaboración con investigadores/as de University of Bologna (12)

2023

  1. Impact of Di- and Poly-Radical Characters on the Relative Energy of the Doubly Excited and La States of Linear Acenes and Cyclacenes

    Chemistry (Switzerland), Vol. 5, Núm. 1, pp. 616-632

2022

  1. Tuning the Diradical Character of Indolocarbazoles: Impact of Structural Isomerism and Substitution Position

    The journal of physical chemistry letters, Vol. 13, Núm. 26, pp. 6003-6010

2021

  1. Editorial: Women in Science: Materials

    Frontiers in Materials

2020

  1. Investigating the (Poly)Radicaloid Nature of Real-World Organic Compounds with DFT-Based Methods

    Journal of Physical Chemistry A, Vol. 124, Núm. 18, pp. 3590-3600

2019

  1. Charge transport parameters for carbon based nanohoops and donor-acceptor derivatives

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 4, pp. 2057-2068

  2. Highly emissive excitons with reduced exchange energy in thermally activated delayed fluorescent molecules

    Nature Communications, Vol. 10, Núm. 1

2018

  1. Computational Design of Thermally Activated Delayed Fluorescence Materials: The Challenges Ahead

    Journal of Physical Chemistry Letters, Vol. 9, Núm. 20, pp. 6149-6163

  2. N-doped cycloparaphenylenes: Tuning electronic properties for applications in thermally activated delayed fluorescence

    International Journal of Quantum Chemistry, Vol. 118, Núm. 12

2017

  1. Dynamic nature of excited states of donor-acceptor TADF materials for OLEDs: How theory can reveal structure-property relationships

    Journal of Materials Chemistry C, Vol. 5, Núm. 23, pp. 5718-5729

  2. Nature of the singlet and triplet excitations mediating thermally activated delayed fluorescence

    Physical Review Materials, Vol. 1, Núm. 7

2015

  1. Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials

    Journal of Chemical Theory and Computation, Vol. 11, Núm. 7, pp. 3383-3392

  2. Theoretical rationalization of the singlet-triplet gap in oleds materials: Impact of charge-transfer character

    Journal of Chemical Theory and Computation, Vol. 11, Núm. 1, pp. 168-177