Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry

JA Campos-Gonzalez-Angulo, YR Poh, M Du… - The Journal of …, 2023 - pubs.aip.org
Polariton chemistry has emerged as an appealing branch of synthetic chemistry that
promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are …

Resonant catalysis of thermally activated chemical reactions with vibrational polaritons

JA Campos-Gonzalez-Angulo, RF Ribeiro… - Nature …, 2019 - nature.com
Interaction between light and matter results in new quantum states whose energetics can
modify chemical kinetics. In the regime of ensemble vibrational strong coupling (VSC), a …

Photoexcited radical anion super-reductants for solar fuels catalysis

NT La Porte, JF Martinez, S Chaudhuri… - Coordination Chemistry …, 2018 - Elsevier
The catalytic transformation of carbon dioxide into fuels is one of the most important
reactions for creating a sustainable, carbon-neutral energy economy. Given that the sun is …

Mechanism study of molecular trap in all‐organic polystyrene‐based dielectric composite

X Tang, C Ding, S Yu, C Zhong, H Luo, S Chen - Small, 2024 - Wiley Online Library
It is a huge challenge to explore how charge traps affect the electric breakdown of polymer‐
based dielectric composites. In this paper, alkane and aromatic molecules with different …

Advancing Meta-Selective C–H Amination through Non-Covalent Interactions

Q Lv, Z Hu, Y Zhang, Z Zhang, H Lei - Journal of the American …, 2023 - ACS Publications
Regioselective C–H amination of simple arenes is highly desirable, but accessing meta-
sites of ubiquitous arenes has proven challenging due to the lack of both electronic and …

Negligible effect of vibrational polaritons on chemical reaction rates via the density of states pathway

I Vurgaftman, BS Simpkins… - The journal of …, 2020 - ACS Publications
We show that the polariton density of states in planar optical cavities strongly coupled to
vibrational excitations remains much lower than the density of vibrational states even at the …

Pure Hydrocarbon Materials as Highly Efficient Host for White Phosphorescent Organic Light‐Emitting Diodes: A New Molecular Design Approach

FC Kong, YL Zhang, C Quinton… - Angewandte Chemie …, 2022 - Wiley Online Library
To date, all efficient host materials reported for phosphorescent OLEDs (PhOLEDs) are
constructed with heteroatoms, which have a crucial role in the device performance …

Mechanistic insight into the photo-oxidation of perfluorocarboxylic acid over boron nitride

Y Chen, M Bhati, BW Walls, B Wang… - Environmental …, 2022 - ACS Publications
Hexagonal boron nitride (hBN) can photocatalytically oxidize and degrade
perfluorocarboxylic acids (PFCA), a common member of the per/polyfluoroalkyl substance …

Calculation of excited state internal conversion rate constant using the one-effective mode Marcus-Jortner-Levich theory

AS Bozzi, WR Rocha - Journal of Chemical Theory and …, 2023 - ACS Publications
In this article, the one-effective mode Marcus-Jortner-Levich (MJL) theory and the classical
Marcus theory for electron transfer were applied to estimate the internal conversion rate …

Unified framework for photophysical rate calculations in tadf molecules

LE de Sousa, P de Silva - Journal of Chemical Theory and …, 2021 - ACS Publications
One of the challenges in organic light-emitting diodes research is finding ways to increase
device efficiency by making use of the triplet excitons that are inevitably generated in the …