Martina De Vetta

University of Vienna
Institute of Theoretical Chemistry
Währinger Str. 17
1090 Vienna
+43 1 4277 52767

Focus Area
Photodynamic therapy is employed to treat certain type of cancer and precancerous conditions.
The main therapeutic effect is given by singlet oxygen, which is produced through an energy transfer process between a photosensitive drug in its triplet excited state and molecular oxygen.
In my PhD, I study the deactivation mechanism of possible new photosensitizers and their interaction with nano-carriers. I employ classical molecular dynamics, stationary calculations and surface-hopping molecular dynamics to discover reaction mechanisms and associated lifetimes.
The effect of different environments on the light-response of such compounds is also considered.
This project is conducted under the framework of the European Join Doctorate Innovative Training Networks in Theoretical Chemistry and Computational Modelling (EJD-ITN-TCCM).

  1. L. Sementa, G. Barcaro, O. Baseggio, M. De Vetta, A. Dass, E. Aprà, M. Stener, A. Fortunelli
    Ligand-Enhanced Optical Response of Gold Nanomolecules and Its Fragment Projection Analysis: The Case of Au30(SR)18
    J. Phys. Chem. C, 121 (20), 10832-10843 (2017)
  2. O. Baseggio, M. De Vetta, G. Fronzoni, M. Stener, L. Sementa, A. Fortunelli, A. Calzolari
    Photoabsorption of Icosahedral Noble Metal Clusters: An Efficient TDDFT Approach to Large-Scale Systems
    J. Phys. Chem. C, 120 (23), 12773-12782 (2016)
  3. O. Baseggio, M. De Vetta, G. Fronzoni, M. Stener, A. Fortunelli
    A New Time-Dependent Density-Functional Method for Molecular Plasmonics: Formalism, Implementation, and the Au44(SH)60 Case Study
    Int. J. Quantum Chem., 116 (21), 1603-1611 (2016)
  4. A. Dass, T. Jones, M. Rambukwella, D. Crasto, K. J. Gagnon, L. Sementa, M. De Vetta, O. Baseggio, E. Aprà, M. Stener, A. Fortunelli
    Crystal Structure and Theoretical Analysis of Green Gold Au 30(S-tBu)18 Nanomolecules and Their Relation to Au30S(S-tBu)18
    J. Phys. Chem. C, 120 (11), 6256-6261 (2016)