Exploring electric field applications in chemistry: a multiscale investigation

Electric fields have gained a prominent role in modern chemistry. From the first spectroscopic investigations, through catalysis, to their role in solar cells, the application of electric fields at the interface with chemistry is the most diverse. The variety of applications of electric fields necessitates, when viewed from a theoretical standpoint, a set of methodologies for both modeling and simulation. This doctoral thesis reports three investigations exploring phenomena induced by electric fields, each one described with a distinct level of theory. The thesis commences with the application of time-dependent perturbation theory to a transflection spectroscopy setup, a widely adopted approach for analyzing real samples, aiming to interpret the artifacts in the absorption spectra. Subsequently, the thesis introduces a novel model for electrostatic catalysis. Electrostatic catalysis does not employ light, as traditional photocatalysis, but a static electric field. The model determines the amplitude and direction of the field for the optimal catalysis of a chemical reaction. In its final investigation, the thesis employs a quantum model of the electric field to describe the formation of hybrid light-matter states and their catalytic effects on molecular isomerizations.