The main objectivs of the projects are:
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; |
Milestones connected with the objectives O1-O3:
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; |