[HTML][HTML] Perspective on carbazole-based organic compounds as emitters and hosts in TADF applications
B Wex, BR Kaafarani - Journal of Materials Chemistry C, 2017 - pubs.rsc.org
The field of organic light-emitting devices (OLEDs) has undergone a remarkable journey
since its discovery by Tang and VanSlyke with an alternation of utilizing fluorescence and …
since its discovery by Tang and VanSlyke with an alternation of utilizing fluorescence and …
Dielectric screening meets optimally tuned density functionals
A short overview of recent attempts at merging two independently developed methods is
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
presented. These are the optimal tuning of a range‐separated hybrid (OT‐RSH) functional …
Reliable prediction with tuned range-separated functionals of the singlet–triplet gap in organic emitters for thermally activated delayed fluorescence
The thermally activated delayed fluorescence (TADF) mechanism has recently attracted
significant interest in the field of organic light-emitting diodes (OLEDs). TADF relies on the …
significant interest in the field of organic light-emitting diodes (OLEDs). TADF relies on the …
Impact of dielectric constant on the singlet–triplet gap in thermally activated delayed fluorescence materials
Thermally activated delayed fluorescence (TADF) relies on the presence of a very small
energy gap, Δ E ST, between the lowest singlet and triplet excited states. Δ E ST is thus a …
energy gap, Δ E ST, between the lowest singlet and triplet excited states. Δ E ST is thus a …
Ionization energies, electron affinities, and polarization energies of organic molecular crystals: quantitative estimations from a polarizable continuum model (PCM) …
We propose a new methodology for the first-principles description of the electronic
properties relevant for charge transport in organic molecular crystals. This methodology …
properties relevant for charge transport in organic molecular crystals. This methodology …
Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional
The exact energy functional of density functional theory (DFT) is well known to obey various
constraints. Three conditions that must be obeyed by the exact energy functional, but may or …
constraints. Three conditions that must be obeyed by the exact energy functional, but may or …
Reliable energy level alignment at physisorbed molecule–metal interfaces from density functional theory
A key quantity for molecule–metal interfaces is the energy level alignment of molecular
electronic states with the metallic Fermi level. We develop and apply an efficient theoretical …
electronic states with the metallic Fermi level. We develop and apply an efficient theoretical …
[HTML][HTML] Range-separated hybrid density functionals made simple
É Brémond, ÁJ Pérez-Jiménez… - The Journal of …, 2019 - pubs.aip.org
In this communication, we present a new and simple route to derive range-separated
exchange (RSX) hybrid and double hybrid density functionals in a nonempirical fashion. In …
exchange (RSX) hybrid and double hybrid density functionals in a nonempirical fashion. In …
Beyond energies: Geometries of nonbonded molecular complexes as metrics for assessing electronic structure approaches
Electronic structure approaches for calculating intermolecular interactions have traditionally
been benchmarked almost exclusively on the basis of energy-centric metrics. Herein, we …
been benchmarked almost exclusively on the basis of energy-centric metrics. Herein, we …
Koopmans-compliant functionals and their performance against reference molecular data
Koopmans-compliant functionals emerge naturally from extending the constraint of
piecewise linearity of the total energy as a function of the number of electrons to each …
piecewise linearity of the total energy as a function of the number of electrons to each …