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 …

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

D Sidler, T Schnappinger, 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 …

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 …

Diffusion quantum Monte Carlo approach to the polaritonic ground state

BM Weight, S Tretiak, Y Zhang - Physical Review A, 2024 - APS
Making and using polaritonic states (ie, hybrid electron-photon states) for chemical
applications has recently become one of the most prominent and active fields that connects …

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 …

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 …