Searching the Best Double-Hybrid Density Functional to Correctly Predict the Singlet–Triplet Excited-State Inversion in Organic Systems
A Derradji, D Valverde, É Brémond… - The Journal of …, 2024 - ACS Publications
The theoretically disclosed, and experimentally confirmed, energy inversion of the lowest
singlet (S 1) and triplet (T 1) excited states of organic molecules (ie, Hund's rule violation) is …
singlet (S 1) and triplet (T 1) excited states of organic molecules (ie, Hund's rule violation) is …
Molecular Geometry Impact on Deep Learning Predictions of Inverted Singlet–Triplet Gaps
L Barneschi, L Rotondi, D Padula - The Journal of Physical …, 2024 - ACS Publications
We present a deep learning model able to predict excited singlet–triplet gaps with a mean
absolute error (MAE) of≈ 20 meV to obtain potential inverted singlet–triplet (IST) …
absolute error (MAE) of≈ 20 meV to obtain potential inverted singlet–triplet (IST) …
Toward Efficient Modeling of Nonradiative Decay in Extended INVEST: Overcoming Computational Challenges in Quantum Dynamics Simulations
A Landi, G Ricci, Y Olivier, A Capobianco… - The Journal of …, 2024 - ACS Publications
In recent years, an increasing number of fully organic molecules capable of thermally
activated delayed fluorescence (TADF) have been reported, often with very small or even …
activated delayed fluorescence (TADF) have been reported, often with very small or even …
Green-Emitting Extended B3,N2-Doped Polycyclic Aromatic Hydrocarbon with Multiple Resonance Structure
E Zender, S Karger, R Neubaur, A Virovets… - Organic …, 2024 - ACS Publications
An air-stable B3, N2-PAH (B 3 N 2; nine annulated six-membered rings) was synthesized
from 1-X-2, 6-di (azasilaanthryl) benzenes (X= Cl, I) via lithiation/borylation, electrophilic …
from 1-X-2, 6-di (azasilaanthryl) benzenes (X= Cl, I) via lithiation/borylation, electrophilic …
Enhancing Reverse Intersystem Crossing with Extended Inverted Singlet–Triplet (X− INVEST) Systems
G Ricci, A Landi, JC Sancho‐García… - Advanced Optical …, 2024 - Wiley Online Library
The discovery of triangular‐shaped molecules displaying an inverted singlet–triplet
(INVEST) energy gap between their lowest singlet (S1) and triplet (T1) states opened the …
(INVEST) energy gap between their lowest singlet (S1) and triplet (T1) states opened the …
High-performance deep-blue electroluminescence from multi-resonance TADF emitters with a spirofluorene-fused double boron framework
K Xu, N Li, Z Ye, Y Guo, Y Wu, C Gui, X Yin, J Miao… - Chemical …, 2024 - pubs.rsc.org
The development of multi-resonance thermally activated delayed fluorescence (MR-TADF)
materials in the deep-blue region is highly desirable. A usual approach involves …
materials in the deep-blue region is highly desirable. A usual approach involves …
Rational Design of Organic Emitters with Inverted Singlet–Triplet Gaps for Enhanced Exciton Management
In organic light-emitting diodes (OLEDs), the pursuit of efficient molecular emitters has led to
the development of thermally activated delayed fluorescence (TADF) molecules. While …
the development of thermally activated delayed fluorescence (TADF) molecules. While …
Topological Structure Optimization of B, N-Doped Nanographenes for Deep-Blue Emitters
C Yang, X Cao, X Huang, J Miao, H Sun, C Su, L Sun… - 2024 - researchsquare.com
B, N-doped nanographenes have been actively studied as blue dopants for OLEDs because
of the triplet-exciton harvesting capability and narrowband emission, but their inefficient …
of the triplet-exciton harvesting capability and narrowband emission, but their inefficient …
π‐Extended Phenoxazine‐Based Asymmetric MR‐TADF Emitters for Narrow Emission Band Green OLEDs with a Power Efficiency of 150 lm W−1, an EQE of 27%, and an LT95 …
H Nemma, Y Kori, N Meguro, R Mimura… - Advanced Optical … - Wiley Online Library
Although multi‐resonance thermally activated delayed fluorescent (MR‐TADF) emitters
simultaneously achieve high color purity and high efficiency in organic light‐emitting devices …
simultaneously achieve high color purity and high efficiency in organic light‐emitting devices …
[引用][C] 𝝅-Extended Phenoxazine-Based Asymmetric MR-TADF Emitters for Narrow Emission Band Green OLEDs with a Power Efficiency of 150 lmW− m, an EQE of 27 …
H Nemma, Y Kori, N Meguro, R Mimura, Y Chiba… - 2024