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

T Schnappinger, 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 …

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

T Schnappinger, 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 …

Introduction: polaritonic chemistry

TW Ebbesen, A Rubio, GD Scholes - Chemical Reviews, 2023 - ACS Publications
In the early 1990s it was reported (1) that a single atom in a precisely designed Fabry–Perot
cavity could be directly seen to produce a fascinating kind of excited state. The excited state …

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 …

Collective strong coupling modifies aggregation and solvation

M Castagnola, TS Haugland, E Ronca… - The Journal of …, 2024 - ACS Publications
Intermolecular (Coulombic) interactions are pivotal for aggregation, solvation, and
crystallization. We demonstrate that the collective strong coupling of several molecules to a …

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 …

Do molecular geometries change under vibrational strong coupling?

T Schnappinger, M Kowalewski - The journal of physical chemistry …, 2024 - ACS Publications
As pioneering experiments have shown, strong coupling between molecular vibrations and
light modes in an optical cavity can significantly alter molecular properties and even affect …

[HTML][HTML] Understanding the cavity Born–Oppenheimer approximation

MR Fiechter, JO Richardson - The Journal of Chemical Physics, 2024 - pubs.aip.org
Experiments have demonstrated that vibrational strong coupling between molecular
vibrations and light modes can significantly change molecular properties, such as ground …

Mesoscale molecular simulations of Fabry–Pérot vibrational strong coupling

TE Li - Journal of Chemical Theory and Computation, 2024 - ACS Publications
Developing theoretical frameworks for vibrational strong coupling (VSC) beyond the single-
mode approximation is crucial for a comprehensive understanding of experiments with …