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 …

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 …

Quantum dynamical effects of vibrational strong coupling in chemical reactivity

LP Lindoy, A Mandal, DR Reichman - Nature Communications, 2023 - nature.com
Recent experiments suggest that ground state chemical reactivity can be modified when
placing molecular systems inside infrared cavities where molecular vibrations are strongly …

Molecular chemistry in cavity strong coupling

K Hirai, JA Hutchison, H Uji-i - Chemical Reviews, 2023 - ACS Publications
The coherent exchange of energy between materials and optical fields leads to strong light–
matter interactions and so-called polaritonic states with intriguing properties, halfway …

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 …

Suppression and enhancement of thermal chemical rates in a cavity

J Sun, O Vendrell - The Journal of Physical Chemistry Letters, 2022 - ACS Publications
The observed modification of thermal chemical rates in Fabry–Perot cavities remains a
poorly understood effect theoretically. Recent breakthroughs explain some of the …

[HTML][HTML] A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity

D Sidler, M Ruggenthaler, C Schäfer… - The Journal of …, 2022 - pubs.aip.org
This Perspective provides a brief introduction into the theoretical complexity of polaritonic
chemistry, which emerges from the hybrid nature of strongly coupled light–matter states. To …

Resonant cavity modification of ground-state chemical kinetics

LP Lindoy, A Mandal, DR Reichman - The Journal of Physical …, 2022 - ACS Publications
Recent experiments have suggested that ground-state chemical kinetics can be suppressed
or enhanced by coupling molecular vibrations with a cavity radiation mode. Here, we …

Beyond cavity Born–Oppenheimer: On nonadiabatic coupling and effective ground state Hamiltonians in vibro-polaritonic chemistry

EW Fischer, P Saalfrank - Journal of Chemical Theory and …, 2023 - ACS Publications
The emerging field of vibro-polaritonic chemistry studies the impact of light–matter hybrid
states known as vibrational polaritons on chemical reactivity and molecular properties. Here …

[HTML][HTML] Theory of vibrational polariton chemistry in the collective coupling regime

A Mandal, X Li, P Huo - The Journal of Chemical Physics, 2022 - pubs.aip.org
We theoretically demonstrate that the chemical reaction rate constant can be significantly
suppressed by coupling molecular vibrations with an optical cavity, exhibiting both the …