 | Falko Sinaga University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria falko.sinaga@univie.ac.at |
| Focus Area |
| My research focuses on nonadiabatic dynamics simulations in which selected light nuclei, such as protons, are treated quantum mechanically. This is essential for reactions like photoinduced proton-transfer and proton-coupled electron-transfer, where nuclear quantum effects like zero-point energies and delocalization are crucial for the correct dynamics. To this end, I am developing an interface that combines SHARC with the nuclear-electronic orbital approach to enable surface hopping with NEO-TDDFT. |
| Publications |