ESR 3: Martha Yaghoubi Jouybari

The aim of this PhD project is the study of photoinduced processes in DNA nucleobases and small oligomers by means of a full quantum dynamical (QD) description of the decay mechanisms after photoexcitation. DFT/TD-DFT and post-HF methods will be used to characterize the potential energy surfaces whereas different methodologies like Multi-Configurational Time-Dependent Hartree (MCTDH) and Mixed Quantum Classical models will be exploited to simulate the nonadiabatic transitions and how they are affected by the environment. After studying the photodecay of the single nucleobases in different environments and for different excitation wavelengths we will focus on collective decay processes in small oligomers. We plan to study the interplay between charge-tranfer, exciton localization and excimer formation in Adenine staked oligomers and the proton coupled electron transfer in Cytosine-Guanine base-pair in different solvents. We also aim to obtain an explicit QD simulation of the outcome of pump-probe experiments so to establish a direct bridge between the picture of the decay process arising from experiments and calculations.