Modeling artificial leaf

The development of efficient artificial leaves relies on the subtle combination of the electronic structure of molecular assemblies able to absorbing sunlight, converting light energy into electrochemical potential energy and finally transducing it into chemical accessible energy. The electronical design of these charge transfer molecular machine is crucial to build up a complex supramolecular architecture for the light energy conversion. The theoretical computational approach represents the third millennium instrument to disentangle complex electronic structure and single out structural and environmental factors affecting these molecular systems. In the present Ph.D. project, we have amply shown how the combination of methods based on denisty functional theory and its time dependent version, robust solvent models and ab initio molecular dynamics allow to catch the fine interplay of electronic, nuclear and solute solvent interactions crucially governing the activity of these molecular assemblies.