Identifying Vibrations that Control Non-adiabatic Relaxation of Polaritons in Strongly Coupled Molecule–Cavity Systems

We performed multiscale molecular dynamics simulations of tetracene molecules strongly coupled to the confined light modes of an optical cavity. The results suggest that both mechanisms are driven by the same molecular vibrations that induce relaxation through nonadiabatic coupling between dark states and polaritonic states.

2022-11-03T09:58:03+01:00June 30, 2022|Publications|Comments Off on Identifying Vibrations that Control Non-adiabatic Relaxation of Polaritons in Strongly Coupled Molecule–Cavity Systems

The Photocycle of Bacteriophytochrome Is Initiated by Counterclockwise Chromophore Isomerization

Photoactivation of bacteriophytochrome involves a cis–trans photoisomerization of a biliverdin chromophore, but neither the precise sequence of events nor the direction of the isomerization is known. Here, we used nonadiabatic molecular dynamics simulations on the photosensory protein dimer to resolve the isomerization mechanism in atomic detail.

2022-11-03T09:58:03+01:00May 16, 2022|Publications|Comments Off on The Photocycle of Bacteriophytochrome Is Initiated by Counterclockwise Chromophore Isomerization
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