Publications in collaboration with researchers from University of Mons (33)

2023

  1. Benchmarking DFT Functionals for Excited-State Calculations of Donor−Acceptor TADF Emitters: Insights on the Key Parameters Determining Reverse Inter-System Crossing

    Journal of Physical Chemistry A, Vol. 127, Núm. 21, pp. 4743-4757

2022

  1. Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key!

    Journal of chemical theory and computation, Vol. 18, Núm. 8, pp. 4903-4918

2019

  1. 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. Deep-Blue Oxadiazole-Containing Thermally Activated Delayed Fluorescence Emitters for Organic Light-Emitting Diodes

    ACS Applied Materials and Interfaces, Vol. 10, Núm. 39, pp. 33360-33372

  3. 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. Bis(arylene-ethynylene)-s-tetrazines: A Promising Family of n-Type Organic Semiconductors?

    Journal of Physical Chemistry C, Vol. 119, Núm. 33, pp. 18945-18955

  2. 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

  3. Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairs

    Journal of Chemical Physics, Vol. 142, Núm. 5

  4. Oligostilbenoids from the heartwood of N. Heimii: Role of non-covalent association in their biogenesis

    Chemistry - An Asian Journal, Vol. 10, Núm. 1, pp. 198-211

  5. 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

2013

  1. Application of recent double-hybrid density functionals to low-lying singlet-singlet excitation energies of large organic compounds

    Journal of Chemical Physics, Vol. 139, Núm. 16

  2. 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

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

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

  4. Regio- and stereocontrolled synthesis of oligostilbenoids: Theoretical highlights at the supramolecular level

    Journal of Natural Products, Vol. 76, Núm. 4, pp. 538-546

  5. π-Stacked polyphenolic dimers: A case study using dispersion-corrected methods

    Chemical Physics Letters, Vol. 578, pp. 120-125

2012

  1. Highlights on anthocyanin pigmentation and copigmentation: A matter of flavonoid π-stacking complexation to be described by DFT-D

    Journal of Chemical Theory and Computation, Vol. 8, Núm. 6, pp. 2034-2043

  2. Reliable DFT-based estimates of cohesive energies of organic solids: The anthracene crystal

    Journal of Chemical Physics, Vol. 137, Núm. 19