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 …

Modification of ground-state chemical reactivity via light–matter coherence in infrared cavities

W Ahn, JF Triana, F Recabal, F Herrera, BS Simpkins - Science, 2023 - science.org
Reaction-rate modifications for chemical processes due to strong coupling between reactant
molecular vibrations and the cavity vacuum have been reported; however, no currently …

Cavity born–oppenheimer hartree–fock ansatz: Light–matter properties of strongly coupled molecular ensembles

T Schnap**er, D Sidler, M Ruggenthaler… - The Journal of …, 2023 - ACS Publications
Experimental studies indicate that optical cavities can affect chemical reactions through
either vibrational or electronic strong coupling and the quantized cavity modes. However …

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 …

Direct observation of polaritonic chemistry by nuclear magnetic resonance spectroscopy

B Patrahau, M Piejko, RJ Mayer… - Angewandte Chemie …, 2024 - Wiley Online Library
Polaritonic chemistry is emerging as a powerful approach to modifying the properties and
reactivity of molecules and materials. However, probing how the electronics and dynamics of …

Ab Initio vibro-polaritonic spectra in strongly coupled cavity-molecule systems

T Schnap**er, M Kowalewski - Journal of Chemical Theory and …, 2023 - ACS Publications
Recent experiments have revealed the profound effect of strong light–matter interactions in
optical cavities on the electronic ground state of molecular systems. This phenomenon …

Machine learning for polaritonic chemistry: Accessing chemical kinetics

C Schafer, J Fojt, E Lindgren… - Journal of the American …, 2024 - ACS Publications
Altering chemical reactivity and material structure in confined optical environments is on the
rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive …

Resonance theory of vibrational strong coupling enhanced polariton chemistry and the role of photonic mode lifetime

W Ying, P Huo - Communications Materials, 2024 - nature.com
Recent experiments demonstrate polaritons under the vibrational strong coupling (VSC)
regime can modify chemical reactivity. Here, we present a complete theory of VSC-modified …

Semiclassical description of nuclear quantum effects in solvated and condensed phase molecular systems

R Conte, G Mandelli, G Botti, D Moscato, C Lanzi… - Chemical …, 2025 - pubs.rsc.org
In this perspective we deal with the challenge of investigating nuclear quantum effects in
solvated and condensed phase molecular systems in a computationally affordable way. To …

Theory predicts UV/vis-to-IR photonic down conversion mediated by excited state vibrational polaritons

CK Terry Weatherly, J Provazza, EA Weiss… - Nature …, 2023 - nature.com
This work proposes a photophysical phenomenon whereby ultraviolet/visible (UV/vis)
excitation of a molecule involving a Franck-Condon (FC) active vibration yields infrared (IR) …