Do optimally tuned range-separated hybrid functionals require a reparametrization of the dispersion correction? It depends
For ground-and excited-state studies of large molecules, it is the state of the art to combine
(time-dependent) DFT with dispersion-corrected range-separated hybrid functionals (RSHs) …
(time-dependent) DFT with dispersion-corrected range-separated hybrid functionals (RSHs) …
[HTML][HTML] Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition
In this work, we provide a nuanced view of electron correlation in the context of transition
metal complexes, reconciling computational characterization via spin and spatial symmetry …
metal complexes, reconciling computational characterization via spin and spatial symmetry …
Orbital optimized density functional theory for electronic excited states
D Hait, M Head-Gordon - The journal of physical chemistry letters, 2021 - ACS Publications
Density functional theory (DFT) based modeling of electronic excited states is of importance
for investigation of the photophysical/photochemical properties and spectroscopic …
for investigation of the photophysical/photochemical properties and spectroscopic …
PCM-ROKS for the Description of Charge-Transfer States in Solution: Singlet–Triplet Gaps with Chemical Accuracy from Open-Shell Kohn–Sham Reaction-Field …
The adiabatic energy gap between the lowest singlet and triplet excited states Δ E ST is a
central property of thermally activated delayed fluorescence (TADF) emitters. Since these …
central property of thermally activated delayed fluorescence (TADF) emitters. Since these …
Either accurate singlet–triplet gaps or excited-state structures: Testing and understanding the performance of td-dft for tadf emitters
The energy gap between the lowest singlet and triplet excited states (Δ E ST) is a key
property of thermally activated delayed fluorescence (TADF) emitters, where these states are …
property of thermally activated delayed fluorescence (TADF) emitters, where these states are …
Elucidating the electronic structure of a delayed fluorescence emitter via orbital interactions, excitation energy components, charge-transfer numbers, and vibrational …
Recently, Wang and co-workers carried out frontier molecule orbital engineering in the
design of m-Cz-BNCz, a thermally activated delayed fluorescence (TADF) molecule that …
design of m-Cz-BNCz, a thermally activated delayed fluorescence (TADF) molecule that …
Electron–nuclear dynamics accompanying proton-coupled electron transfer
Although photoinduced proton-coupled electron transfer (PCET) plays an essential role in
photosynthesis, a full understanding of the mechanism is still lacking due to the complex …
photosynthesis, a full understanding of the mechanism is still lacking due to the complex …
Supramolecular Self‐Assembly as a Tool To Preserve the Electronic Purity of Perylene Diimide Chromophores
Organic semiconductors are promising for efficient, printable optoelectronics. However,
strong excited‐state quenching due to uncontrolled aggregation limits their use in devices …
strong excited‐state quenching due to uncontrolled aggregation limits their use in devices …
Origins of large Stokes shifts in a pyrene–styrene-based push–pull organic molecular dyad in polar solvents and large electron mobility in the crystalline state: A …
Push–Pull molecular chromophores are of increased research interest because of their
potential as sensors in bioimaging and biomedicine as well as their promise as components …
potential as sensors in bioimaging and biomedicine as well as their promise as components …
NBN‐and BNB‐Phenalenyls: the Yin and Yang of Heteroatom‐doped π Systems
AS Scholz, JG Massoth, L Stoess… - … A European Journal, 2024 - Wiley Online Library
NBN‐and BNB‐doped phenalenyls are isoelectronic to phenalenyl anions and cations,
respectively. They represent a pair of complementary molecules that have essentially …
respectively. They represent a pair of complementary molecules that have essentially …