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 …
optical cavities on the electronic ground state of molecular systems. This phenomenon …
Machine learning for polaritonic chemistry: Accessing chemical kinetics
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 …
rise, and yet, a conclusive understanding of the microscopic mechanisms remains elusive …
Unraveling a Cavity-Induced Molecular Polarization Mechanism from Collective Vibrational Strong Coupling
We demonstrate that collective vibrational strong coupling of molecules in thermal
equilibrium can give rise to significant local electronic polarizations in the thermodynamic …
equilibrium can give rise to significant local electronic polarizations in the thermodynamic …
Collective strong coupling modifies aggregation and solvation
Intermolecular (Coulombic) interactions are pivotal for aggregation, solvation, and
crystallization. We demonstrate that the collective strong coupling of several molecules to a …
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 …
states known as vibrational polaritons on chemical reactivity and molecular properties. Here …
Diffusion quantum Monte Carlo approach to the polaritonic ground state
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 …
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 …
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 …
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 …
mode approximation is crucial for a comprehensive understanding of experiments with …
Coupled cluster cavity Born–Oppenheimer approximation for electronic strong coupling
Chemical and photochemical reactivity, as well as supramolecular organization and several
other molecular properties, can be modified by strong interactions between light and matter …
other molecular properties, can be modified by strong interactions between light and matter …