Computational Modeling of Selected Photoactivated Processes

Photoactivated processes play an increasingly important role in chemistry. Their widespread use is still relatively recent, and the application of computational methods to the treatment of the large systems usually involved in experimentally relevant systems is even more recent. The application of TD-DFT calculations for the photoactivation step and of conventional DFT calculations for selected regions of the potential energy surface has been demonstrated as a powerful tool for mechanistic understanding. This contribution presents four representative examples of this application, highlighting the successes and the struggles of this type of treatments.