Dynamical simulation of photoinduced electron transfer reactions in dye-semiconductor systems with different anchor groups
Photoinduced electron transfer processes in dye-semiconductor systems are studied employing a recently proposed method based on a model Hamiltonian where the parameters are determined by first-principles electronic structure calculations. The systems investigated include the molecules pyridine and perylene, which are anchored via phosphonic or carboxylic acid groups to a titanium dioxide nanoclust