O1 -

Establish optimal conditions of new covalent bond forming for the photocyclized 6-benzyluracil (6BU) ;

O2 -

Characterize photoprotectant properties for the benzophenone and octyl-methoxycinnamate;

O3 -

Characterize photophysical degradation for the bis(2-ethylhexyl)-phthalate;

M01 -

Computing the vertical excitation energies and the theoretical UV absorption spectra for the 6-benzyluracil (6BU) and comparing with the similar values for the previously calculated 5-benzyluracil (5BU);

M02 -

Performing geometry relaxation study and searching for the critical points on the PES for different molecular excited-state of 6B;

M03 -

Tracing possible relaxation pathways for 6BU and comparing them with the similar pathways obtained for 5BU;

M04 -

Building a model for UV light coherent femtosecond pumping on ultrafast electronic-vibrational dynamics in 5BU and 6BU molecular systems with relaxation;

M05 -

Draw conclusions about the UV laser induced DNA-protein crosslinking efficiency;

M06 -

Building the energy diagram with the first ten low-lying excited-state levels for the benzo-phenone and octyl-methoxycinnamate;

M07 -

Searching for critical points on the PES we try to locate the conical intersection points for the benzophenone and octyl-methoxycinnamate; Founding other critical points on the PES (local minima) and analyzing the energy diagram of different relaxation pathways;

M08 -

Building and analyzing the first 5 – 10 low-lying excited-state levels for the bis(2-ethylhexyl)-phthalate;

M09 -

Calculation of different geometry relaxation pathways considering different excited state levels for bis(2-ethylhexyl)-phthalate; Searching for the critical points on the PES for bis(2-ethylhexyl)-phthalate;

M10 -

Performing non-adiabatic dynamics simulations using mixed quantum-classical dynamics or the CPMD model;

M11 -

Structural analysis of the possible molecular fragments after the degradation process;

M12 -

Project dissemination;