Cavity born–oppenheimer hartree–fock ansatz: Light–matter properties of strongly coupled molecular ensembles
Experimental studies indicate that optical cavities can affect chemical reactions through
either vibrational or electronic strong coupling and the quantized cavity modes. However …
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 …
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 …
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 …
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
Recent experiments demonstrate polaritons under the vibrational strong coupling (VSC)
regime can modify chemical reactivity. Here, we present a complete theory of VSC-modified …
regime can modify chemical reactivity. Here, we present a complete theory of VSC-modified …
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 …
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 …