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Computational investigations of the detailed mechanism of reverse intersystem crossing in inverted singlet–triplet gap molecules
Inverted singlet–triplet gap (INVEST) materials have promising photophysical properties for
optoelectronic applications due to an inversion of their lowest singlet (S1) and triplet (T1) …
optoelectronic applications due to an inversion of their lowest singlet (S1) and triplet (T1) …
Artificial design of organic emitters via a genetic algorithm enhanced by a deep neural network
The design of molecules requires multi-objective optimizations in high-dimensional
chemical space with often conflicting target properties. To navigate this space, classical …
chemical space with often conflicting target properties. To navigate this space, classical …
Enhanced inverted singlet–triplet gaps in azaphenalenes and non-alternant hydrocarbons
Inverted singlet–triplet gaps may lead to novel molecular emitters if a rational design
approach can be achieved. We uncover a substituent strategy that enables tuning of the gap …
approach can be achieved. We uncover a substituent strategy that enables tuning of the gap …
Ultrafast computational screening of molecules with inverted singlet–triplet energy gaps using the Pariser–Parr–Pople semiempirical quantum chemistry method
Molecules with an inverted energy gap between their first singlet and triplet excited states
have promising applications in the next generation of organic light-emitting diode (OLED) …
have promising applications in the next generation of organic light-emitting diode (OLED) …
Reverse intersystem crossing dynamics in vibronically modulated inverted singlet–triplet gap system: A Wigner phase space study
We inspect the origin of the inverted singlet–triplet gap (INVEST) and slow change in the
reverse intersystem crossing (rISC) rate with temperature, as recently observed. A Wigner …
reverse intersystem crossing (rISC) rate with temperature, as recently observed. A Wigner …
Molecular geometry impact on deep learning predictions of inverted singlet–triplet gaps
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) …
Searching the best double-hybrid density functional to correctly predict the singlet–triplet excited-state inversion in organic systems
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 …
Computational design of multiple resonance-type bn molecules for inverted singlet and triplet excited states
A computational design of linearly extended multiple resonance (MR)-type BN molecules
based on DABNA-1 is proposed herein in the quest to find potential candidates that exhibit a …
based on DABNA-1 is proposed herein in the quest to find potential candidates that exhibit a …
Singlet–Triplet Inversions in Through-Bond Charge-Transfer States
JT Blaskovits, C Corminboeuf… - The journal of physical …, 2024 - ACS Publications
Molecules where the lowest excited singlet state is lower in energy than the lowest triplet are
highly promising for a number of organic materials applications as efficiency limitations …
highly promising for a number of organic materials applications as efficiency limitations …
Experimental and computational studies of the optical properties of 2, 5, 8-tris (phenylthiolato) heptazine with an inverted singlet–triplet gap
Photophysical properties of the three-fold symmetric 2, 5, 8-tris (phenylthiolato) heptazine
molecule (1) are studied from combined experimental and computational viewpoints. The …
molecule (1) are studied from combined experimental and computational viewpoints. The …