Plasmonic-driven photocatalysis is one of the most vibrant and promising field in
nanoscience. Out of the various mechanisms known to activate chemical reactions in …

We have implemented a Python-based software package within the Libra software for
performing nonadiabatic molecular dynamics (NA-MD) within the neglect of back reaction …

The combination of CdSe nanoparticles as photosensitizers with [FeFe]-hydrogenase
mimics is known to result in efficient systems for light-driven hydrogen generation with …

The effect of nuclear vibrations on the electronic eigenvalues and the HOMO-LUMO gap is
known for several kinds of carbon-based materials, like diamond [1, 2], diamondoids [3] …

The frozen-phonon method, used to calculate electron-phonon coupling effects, requires
calculations of the investigated structure using atomic coordinates displaced according to …

Sb 2 S 3 quantum dot is prepared as the optical absorber on the ZnO nanorod films to
fabricate high-efficiency quantum dot–sensitized solar cells. The band energy of the solar …

This thesis unravels the complex interactions between CdSe quantum dots (QDs) and ZnO
nanorods during and after charge transfer using multi-modal time-resolved optical and X-ray …

The need for accurate simulations of excited-state processes in systems pertinent to
photovoltaic applications is becoming critical for those wishing to design high performance …

Improving the efficiency of next-generation solar cells is crucial to their commercialization.
This thesis presents a novel approach to coupled organic-inorganic nanostructures through …