“Computational studies of environmental effects and their interplay with experiment”

Nowadays, computational techniques have become useful interpretative and predictive tools to investigate environmental effects on properties and processes in supramolecular systems of increasing complexity. The purpose of this chapter is to show the capabilities of such techniques, focussing particularly on the simulation of spectroscopic properties, since they allow a direct comparison between calculated and experimental data. Moreover, the computation of the spectroscopic response permits an analysis of the relationship between the nuclear and electronic structure of the molecular probes and the interactions with the environment. These ideas are illustrated with case studies involving different spectroscopic techniques and various molecular and environmental systems.