Abstract

Understanding chemical and physical phenomena on the base of their underlying quantum mechanical fundamentals is one of the most exciting and challenging areas of research in the natural sciences. Theoretical and computational modeling working in tandem with experimental measurements can help further our understanding of such phenomena. Modeling strategies face challenges that mainly revolve around balancing model predictive power, computational efficiency, and approximations.

In this talk, I will present modeling strategies for organic and organic-inorganic hybrid molecular systems aimed at the understanding of their quantum dynamical and optical properties. In this context, I will first present past research efforts on modeling optical and dynamical properties of molecular assemblies and on the development of methods to study nonadiabatic dynamics. I will then present future research directions, in which methods to compute both static and dynamic properties will be combined to take on challenges in the modeling of transport and optical properties of molecular systems.

Tackling such challenges has far-reaching implications for materials science, quantum technology, and the understanding and control of molecular processes.