Polaritonic Chemistry: Vibrational strong coupling in solution

Light is widely used in chemistry today as a classic probe and tool for initiating processes.

By confining light to small volumes, the quantized light field can influence molecular properties and chemical reactions.

This new flavor of chemistry, which uses the modification of the photonic environment as a control parameter, is called polaritonic chemistry. Despite many seminal experiments, the theoretical understanding is still incomplete.

In particular, when the light field is strongly coupled to molecular vibrations the mechanisms that alter the ground state properties and reactivity are unclear.

In this project, I aim to investigate the influence of vibrational strong coupling on chemical reactivity using ab initio methods.

By analyzing different organic reactions, I want to understand what drives polaritonic ground state chemistry and which reactions can be modified.

Furthermore, the complex interplay of strongly coupled solvent and solute will be studied as well as how the solvent properties are modified by vibrational strong coupling.

Building on existing electronic structure methods and molecular dynamics techniques, I will advance and develop ab initio methods for realistic molecular polaritonic systems.

The main goal of this project is to improve the understanding of strong light-matter interactions in the context of chemical synthesis.

The resulting ability to predict which reactions can be controlled is essential for the future development of the field.