Recent experimental studies have shown that collodial quantum dots can be produced in large quantities and their optical properties can be tailored by controlling their composition, size and surface characteristics. Motivated by these studies, this thesis is devoted to the investigation of excitation dynamics on semiconductor surfaces, which are passivated with organic molecules. First, constructing a simplified model, excitation dynamics is investigated by computing time dependent occupations of frontier molecular orbitals for various scenarios regarding the values for the energy gap between the highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO), as well as the coupling strengths. Second, the model is enhanced to address realistic systems. Passivation of ZnS surface with oleic acid (OA) is modeled using density functional theory based tight binding (DFTB) simulations. Extracting the Hamiltonian and overlap matrices, excitation dynamics is studied for Zn rich and S rich surfaces and different coverage ratios of surfaces. The excitation dynamics is compared and contrasted against the simplified model. Characteristic features are identified and typical decay rates are calculated for various molecular configurations. In addition to these, X-Ray diffraction spectra of quaternary ZnCdSSe nanoalloys have been investigated.