Séminaire

Vendredi 15 Novembre 2024 à 11h00.

Modelling and understanding photochemical reaction mechanisms in light-controlled molecular switches using non-adiabatic dynamics

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Photochemical reactions, triggered after absorption of a photon, hold great potential for a wide range of applications, opening up otherwise impossible reactive pathways and expanding chemical space. In particular, the manipulation of molecular structure using light in optically controlled molecular switches, referred to as photochromes, can be used for novel applications, e.g., smart materials, light-controlled drug delivery, and energy and information storage on a molecular scale. Understanding the mechanisms underlying such photochemical reactions can enable intelligent selection and design of molecules and materials. Studying these reactions theoretically requires a specialized toolbox of methods, the most powerful of which are non-adiabatic dynamics (NAD) methods. In this talk, I will demonstrate how both semi-classical and fully quantum mechanical NAD methods can be powerful tools for understanding and predicting properties and mechanisms of photochemical reactions. I will also discuss some different approaches commonly employed for the most popular NAD method, Trajectory Surface Hopping, focusing on the importance of rigorous testing when using approximations within these methods.

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