ETD

• ab-initio QED
• chiral cavities
• enantiomeric discrimination
• light-matter strong coupling
• polaritonic chemistry

In the strong coupling regime between molecular degrees of freedom and the photonic ones, hybrid light-matter states form that known as molecular polaritons. These states provide an alternative and exotic way to tune and engineer molecular chemistry non-invasively. Coupling chiral molecules with circularly polarized electromagnetic fields results in peculiar chiral interactions that can be a viable way to perform enantiomeric discrimination and build enantioselective synthetic pathways. While experimentally the effects of the strong coupling between matter and quantum fields are well established, theoretical approaches developed to understand such systems and to guide experimentalists are relatively new. In this thesis, a theoretical approach is developed to observe enantiomeric discrimination through chiral light. The method is an extension of the recently developed SC-QED-HF method, the first entirely consistent molecular orbital theory for quantum electrodynamics environments. The enantiomeric discrimination power is calculated using an initial computational implementation. The method is tested on different molecules with emphasis on frequency and coupling dispersions, basis sets effects and collective effects.