Thermal disorder prevents the suppression of ultra-fast photochemistry in the strong light-matter coupling regime

A Dutta, V Tiainen, I Sokolovskii, L Duarte… - Nature …, 2024 - nature.com
Strong coupling between molecules and confined light modes of optical cavities to form
polaritons can alter photochemistry, but the origin of this effect remains largely unknown …

Quantum nature of reactivity modification in vibrational polariton chemistry

Y Ke, JO Richardson - The Journal of chemical physics, 2024 - pubs.aip.org
In this work, we present a mixed quantum–classical open quantum system dynamics method
for studying rate modifications of ground-state chemical reactions in an optical cavity under …

One molecule to couple them all: Toward realistic numbers of molecules in multiscale molecular dynamics simulations of exciton-polaritons

I Sokolovskii, D Morozov, G Groenhof - The Journal of Chemical …, 2024 - pubs.aip.org
Collective strong coupling of many molecules to the confined light modes of an optical
resonator can influence the photochemistry of these molecules, but the origin of this effect is …

Insights into the mechanisms of optical cavity-modified ground-state chemical reactions

Y Ke, JO Richardson - The Journal of Chemical Physics, 2024 - pubs.aip.org
In this work, we systematically investigate the mechanisms underlying the rate modification
of ground-state chemical reactions in an optical cavity under vibrational strong-coupling …

Formulation of transition dipole gradients for non-adiabatic dynamics with polaritonic states

IS Lee, M Filatov, SK Min - The Journal of Chemical Physics, 2024 - pubs.aip.org
A general formulation of the strong coupling between photons confined in a cavity and
molecular electronic states is developed for the state-interaction state-average spin …

FMO-LC-TDDFTB method for excited states of large molecular assemblies in the strong light-matter coupling regime

R Einsele, LN Philipp, R Mitrić - The Journal of Chemical Physics, 2024 - pubs.aip.org
We present a new methodology to calculate the strong light-matter coupling between
photonic modes in microcavities and large molecular aggregates that consist of hundreds of …

Photon-mediated energy transfer between molecules and atoms in a cavity: A numerical study

J Zhang, S Wang, M Guo, XK Li, YC **ong… - The Journal of Chemical …, 2024 - pubs.aip.org
The molecular energy transfer is crucial for many different physicochemical processes. The
efficiency of traditional resonance energy transfer relies on dipole–dipole distance between …

Disentangling enhanced diffusion and ballistic motion of excitons coupled to Bloch surface waves with molecular dynamics simulations

I Sokolovskii, Y Luo, G Groenhof - arxiv preprint arxiv:2411.05168, 2024 - arxiv.org
Placing an organic material on top of a Bragg mirror can significantly enhance exciton
transport. Such enhancement has been attributed to strong coupling between the …

Mean-field and cumulant approaches to modelling organic polariton physics

P Fowler-Wright - arxiv preprint arxiv:2405.09812, 2024 - arxiv.org
In this thesis we develop methods for many-body open quantum systems and apply them to
systems of organic polaritons. The methods employ a mean-field approach to reduce the …

Semi-classical molecular dynamics simulations of polariton transport in organic molecules strongly coupled to Bloch Surface Waves

Y Luo - 2024 - jyx.jyu.fi
In this work, hybrid quantum mechanics/molecular mechanics simulations of polariton
transport in a structure supporting Bloch Surface Waves were conducted to investigate the …