Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials

TR Nelson, AJ White, JA Bjorgaard, AE Sifain… - Chemical …, 2020 - ACS Publications
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Discovery and characterization of an acridine radical photoreductant

IA MacKenzie, L Wang, NPR Onuska, OF Williams… - Nature, 2020 - nature.com
Photoinduced electron transfer (PET) is a phenomenon whereby the absorption of light by a
chemical species provides an energetic driving force for an electron-transfer reaction,,–. This …

Imidazophenothiazine-Based Thermally Activated Delayed Fluorescence Materials with Ultra-Long-Lived Excited States for Energy Transfer Photocatalysis

R Hojo, K Bergmann, SA Elgadi… - Journal of the …, 2023 - ACS Publications
Triplet-triplet energy transfer (EnT) is a powerful activation pathway in photocatalysis that
unlocks new organic transformations and improves the sustainability of organic synthesis …

Synergistic approach of ultrafast spectroscopy and molecular simulations in the characterization of intramolecular charge transfer in push-pull molecules

B Patrizi, C Cozza, A Pietropaolo, P Foggi… - Molecules, 2020 - mdpi.com
The comprehensive characterization of Intramolecular Charge Transfer (ICT) stemming in
push-pull molecules with a delocalized π-system of electrons is noteworthy for a bespoke …

[HTML][HTML] An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules

CA McKeon, SM Hamed, F Bruneval… - The Journal of Chemical …, 2022 - pubs.aip.org
The ab initio GW plus Bethe–Salpeter equation (GW-BSE, where G is the one particle
Green's function and W is the screened Coulomb interaction) approach has emerged as a …

Achieving Nearly 100% Photoluminescence Quantum Efficiency in Organic Radical Emitters by Fine‐Tuning the Effective Donor‐Acceptor Distance

C Lu, E Cho, K Wan, C Wu, Y Gao… - Advanced Functional …, 2024 - Wiley Online Library
Abstract Donor‐acceptor (D–A•) type luminescent organic radicals have received
widespread attention as efficient doublet emitters. However, their generally low …

Understanding high fluorescence quantum yield and simultaneous large stokes shift in phenyl bridged donor− π–acceptor dyads with varied bridge lengths in polar …

R Ahmed, AK Manna - The Journal of Physical Chemistry A, 2022 - ACS Publications
Photophysical properties of electron donor− π–acceptor (D− π–A) dyads for a given pair of D
and A highly depend on the π-bridge type and length and also on the solvent polarity. In this …

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 …

R Ahmed, AK Manna - The Journal of Physical Chemistry C, 2021 - ACS Publications
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 …

Uncovering the mechanism of thermally activated delayed fluorescence in coplanar emitters using potential energy surface analysis

K Bergmann, R Hojo, ZM Hudson - The Journal of Physical …, 2023 - ACS Publications
Planarized emitters exhibiting thermally activated delayed fluorescence (TADF) have
attracted attention due to their narrow emission spectra, improved photostability, and high …

Screened range-separated hybrid functional with polarizable continuum model overcomes challenges in describing triplet excitations in the condensed phase using …

K Begam, S Bhandari, B Maiti… - Journal of Chemical …, 2020 - ACS Publications
Long range-corrected (LRC) or range-separated hybrid (RSH) functionals where the long-
range (LR) limit of electronic interactions is set to the exact exchange have been shown to …