Theoretical advances in polariton chemistry and molecular cavity quantum electrodynamics
When molecules are coupled to an optical cavity, new light–matter hybrid states, so-called
polaritons, are formed due to quantum light–matter interactions. With the experimental …
polaritons, are formed due to quantum light–matter interactions. With the experimental …
Modification of ground-state chemical reactivity via light–matter coherence in infrared cavities
Reaction-rate modifications for chemical processes due to strong coupling between reactant
molecular vibrations and the cavity vacuum have been reported; however, no currently …
molecular vibrations and the cavity vacuum have been reported; however, no currently …
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 …
Swinging between shine and shadow: Theoretical advances on thermally activated vibropolaritonic chemistry
Polariton chemistry has emerged as an appealing branch of synthetic chemistry that
promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are …
promises mode selectivity and a cleaner approach to kinetic control. Of particular interest are …
Direct observation of polaritonic chemistry by nuclear magnetic resonance spectroscopy
Polaritonic chemistry is emerging as a powerful approach to modifying the properties and
reactivity of molecules and materials. However, probing how the electronics and dynamics of …
reactivity of molecules and materials. However, probing how the electronics and dynamics of …
Ab Initio vibro-polaritonic spectra in strongly coupled cavity-molecule systems
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 …
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 …
Semiclassical description of nuclear quantum effects in solvated and condensed phase molecular systems
In this perspective we deal with the challenge of investigating nuclear quantum effects in
solvated and condensed phase molecular systems in a computationally affordable way. To …
solvated and condensed phase molecular systems in a computationally affordable way. To …
Theory predicts UV/vis-to-IR photonic down conversion mediated by excited state vibrational polaritons
This work proposes a photophysical phenomenon whereby ultraviolet/visible (UV/vis)
excitation of a molecule involving a Franck-Condon (FC) active vibration yields infrared (IR) …
excitation of a molecule involving a Franck-Condon (FC) active vibration yields infrared (IR) …