Our Perspective article on Theoretical Challenges in Polaritonic Chemistry has been published in ACS Photonics!

Polaritonic chemistry exploits strong light-matter coupling between molecules and confined electromagnetic field modes to enable new chemical reactivities. The choice of cavity determines both the field confinement and the number of molecules involved. While wavelength-scale optical cavities involve collective effects, plasmonic subwavelength nanocavities can achieve strong coupling even with single molecules.

A multiscale theoretical toolbox is required to explore the rich phenomenology of polaritonic chemistry. Each component (molecules and electromagnetic modes) needs sufficient detail for reliable results.

In this Perspective, we:

  • Discuss general aspects of light-molecule interactions in typical experimental setups
  • Outline basic concepts for operating in this research area
  • Provide a map of theoretical tools available for chemical applications at different scales
  • Highlight both successes and challenges in the theoretical description

This work provides guidance for researchers entering the field and identifies key theoretical challenges that need to be addressed.

This work was written in collaboration with Jacopo Fregoni and Francisco J. García-Vidal.