Theoretical advances in polariton chemistry and molecular cavity quantum electrodynamics

A Mandal, MAD Taylor, BM Weight… - Chemical …, 2023 - ACS Publications
When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …

The rise and current status of polaritonic photochemistry and photophysics

R Bhuyan, J Mony, O Kotov, GW Castellanos… - Chemical …, 2023 - ACS Publications
The interaction between molecular electronic transitions and electromagnetic fields can be
enlarged to the point where distinct hybrid light–matter states, polaritons, emerge. The …

Understanding polaritonic chemistry from ab initio quantum electrodynamics

M Ruggenthaler, D Sidler, A Rubio - Chemical Reviews, 2023 - ACS Publications
In this review, we present the theoretical foundations and first-principles frameworks to
describe quantum matter within quantum electrodynamics (QED) in the low-energy regime …

Theoretical challenges in polaritonic chemistry

J Fregoni, FJ Garcia-Vidal, J Feist - ACS photonics, 2022 - ACS Publications
Polaritonic chemistry exploits strong light–matter coupling between molecules and confined
electromagnetic field modes to enable new chemical reactivities. In systems displaying this …

Strong coupling in chiral cavities: nonperturbative framework for enantiomer discrimination

RR Riso, L Grazioli, E Ronca, T Giovannini, H Koch - Physical Review X, 2023 - APS
The development of efficient techniques to distinguish mirror images of chiral molecules
(enantiomers) is very important in both chemistry and physics. Enantiomers share most …

Polaritonic response theory for exact and approximate wave functions

M Castagnola, RR Riso, A Barlini… - Wiley Interdisciplinary …, 2024 - Wiley Online Library
Polaritonic chemistry is an interdisciplinary emerging field that presents several challenges
and opportunities in chemistry, physics, and engineering. A systematic review of polaritonic …

Surface hop** modeling of charge and energy transfer in active environments

JM Toldo, MT Do Casal, E Ventura… - Physical Chemistry …, 2023 - pubs.rsc.org
An active environment is any atomic or molecular system changing a chromophore's
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …

Disorder enhanced vibrational entanglement and dynamics in polaritonic chemistry

D Wellnitz, G Pupillo, J Schachenmayer - Communications Physics, 2022 - nature.com
Collectively coupling molecular ensembles to a cavity has been demonstrated to modify
chemical reactions akin to catalysis. Theoretically understanding this experimental finding …

[HTML][HTML] Non-Hermitian cavity quantum electrodynamics–configuration interaction singles approach for polaritonic structure with ab initio molecular Hamiltonians

J McTague, JJ Foley - The Journal of chemical physics, 2022 - pubs.aip.org
We combine ab initio molecular electronic Hamiltonians with a cavity quantum
electrodynamics model for dissipative photonic modes and apply mean-field theories to the …

Coupled cluster cavity Born–Oppenheimer approximation for electronic strong coupling

S Angelico, TS Haugland, E Ronca… - The Journal of Chemical …, 2023 - pubs.aip.org
Chemical and photochemical reactivity, as well as supramolecular organization and several
other molecular properties, can be modified by strong interactions between light and matter …