Unraveling a Cavity-Induced Molecular Polarization Mechanism from Collective Vibrational Strong Coupling

D Sidler, T Schnap**er, A Obzhirov… - The Journal of …, 2024 - ACS Publications
We demonstrate that collective vibrational strong coupling of molecules in thermal
equilibrium can give rise to significant local electronic polarizations in the thermodynamic …

Non-equilibrium rate theory for polariton relaxation dynamics

Y Lai, W Ying, P Huo - The Journal of Chemical Physics, 2024 - pubs.aip.org
We derive an analytic expression of the non-equilibrium Fermi's golden rule (NE-FGR)
expression for a Holstein–Tavis–Cumming Hamiltonian, a universal model for many …

Impact of Cavity Length Non-uniformity on Reaction Rate Extraction in Strong Coupling Experiments

MA Michon, BS Simpkins - Journal of the American Chemical …, 2024 - ACS Publications
Reports of altered chemical phenomena under vibrational strong coupling, including
reaction rates, product distributions, intermolecular forces, and cavity-mediated vibrational …

Revisiting cavity-coupled 2DIR: A classical approach implicates reservoir modes

CG Pyles, BS Simpkins, I Vurgaftman… - The Journal of …, 2024 - pubs.aip.org
Significant debate surrounds the origin of nonlinear optical responses from cavity-coupled
molecular vibrations. Several groups, including our own, have previously assigned portions …

Cavity induced modulation of intramolecular vibrational energy flow pathways

S Mondal, S Keshavamurthy - The Journal of Chemical Physics, 2024 - pubs.aip.org
Recent experiments in polariton chemistry indicate that reaction rates can be significantly
enhanced or suppressed inside an optical cavity. One possible explanation for the rate …

Simulating anharmonic vibrational polaritons beyond the long wavelength approximation

D Jasrasaria, A Mandal, DR Reichman… - The Journal of …, 2025 - pubs.aip.org
In this work, we investigate anharmonic vibrational polaritons formed due to strong light–
matter interactions in an optical cavity between radiation modes and anharmonic vibrations …

Theory of Resonance Suppression in Vibrational Polariton Chemistry

SM Vega, W Ying, P Huo - 2024 - chemrxiv.org
Recent experiments have demonstrated that it is possible to modify ground-state chemical
reactivities by placing an ensemble of molecules in an optical microcavity through resonant …

A theoretical chemistry approach to vibro-polaritonic chemistry with application to infrared spectroscopy and reaction kinetics

EW Fischer, P Saalfrank - 2024 - books.rsc.org
The emerging interdisciplinary research field of vibro-polaritonic chemistry exploits the
concept of vibrational strong coupling (VSC) to shape chemical reactivity and molecular …

Electronic orbital responses of extended systems to static, homogeneous, electromagnetic fields

M Springborg, B Kirtman - 2024 - books.rsc.org
We discuss theoretical methods with which the effects of static, homogenous,
electromagnetic fields can be determined for systems that are extended and in the ultimate …