In this thesis, the functionalization of metal oxide nanoparticles with tailor made molecular building blocks and the properties and applications of the resulting nanoparticle (NP) hybrids were studied. Initially, a strong attachment of a first ligand shell is achieved through covalent binding of anchoring groups like carboxylic or phosphonic acids to the metal oxide surface. This first ligand shell then provides stability against agglomeration and growth, as well as unique properties like dispersibility in specific solvents, reactivity or molecular recognition. Based on this general approach, three different projects focusing on self-assembly of nanoparticles via solvophobic interactions, postfunctionalization of self-assembled monolayers via hydrogen bonding and the controlled release of photochemically stored energy in the norbornadiene/quadricyclane photoswitch were explored. In the first part of this thesis, the encapsulation and subsequent release of hydrophobic molecules from water sources by shell by shell (SbS) coated nanocarriers was investigated. These nanocarriers were prepared through a two-step process. First, semiconducting TiO2 or ferromagnetic Fe3O4 nanoparticles were covalently coated with a first ligand shell consisting of hexadecylphosphonic acid (PAC16) providing dispersibility in apolar solvents. This is followed by the addition of a second ligand shell that is an amphiphilic molecular building block like sodium dodecylbenzenesulfonate (SDBS). The addition of the amphiphilic building blocks is facilitated solely through hydrophobic interactions, rendering the resulting hybrid architectures dispersible in water. This enabled the uptake of several hydrophobic water contaminants like benzene, polychlorinated biphenyls (PCBs) or crude oil. The high efficiency of these nanocarriers was showcased by the high loading capacity (up to 400 %) and facile payload release through treatment with an organic solvent. In addition, the intrinsic magnetic properties of the utilized iron oxide nanoparticles enabled straightforward phase separation through the application of an external magnetic field. (publication P1). Next to the removal of hydrophobic water contaminants, this novel nanocarrier concept was implemented for the transportation and targeted delivery of anticancer drugs. After incorporation of the anticancer drugs quercetin (G1) and 7 methyl 4 aminocoumarin (G2) the loaded SbS coated nanoparticles were administered to healthy Michigan Cancer Foundation (MCF)-10 A cells and cancerous MCF-7 cells. Without an external trigger, the loaded nanocarriers proved biocompatible for both cell lines, proving a stable encapsulation of the hydrophobic drug molecules. Irradiation with X-Rays, however, facilitated the release of the hydrophobic drugs into the cytoplasm. Interestingly, G1 and G2 acted as radioprotective agents in the healthy MCF 10 A cells due to a smaller drug uptake, while in the cancerous MCF-7 cells an increase in reactive oxygen species and thus a significantly decreased survival fraction of the MCF-7 cells was detected (publication P2). Finally, a review article on the recently established shell by shell functionalization of inorganic nanoparticles, summarizing the underlying fundamental concepts, properties of these hybrid materials and possible practical applications is presented (publication P3). Next to the relatively unspecific solvophobic interactions, highly directional hydrogen bonding in the HAMILTON receptor-cyanuric acid binding motif was utilized for the synthesis of hierarchical structures. Semiconducting TiO2 nanoparticles were covalently coated with a first dye layer, that is, a porphyrin functionalized with carboxylic acids and a HAMILTON receptor or cyanuric acid. This surface bound molecular recognition motif then enabled the non-covalent addition of a second dye layer, that is a porphyrin or dipyrrometheneboron difluoride (BODIPY). The photophysical and binding properties of the hybrid structures and individual building blocks were investigated in detail. Further, the most promising structures were then implemented in sandwich type dye sensitized solar cell (DSSC) configurations. The non-covalent postfunctionalization of a second dye layer led to an efficiency increase of up to 43%, respective to the first porphyrin layer coated TiO2 DSSCs (publication P4). The last part of this thesis is focused on the controlled storage and release of solar energy through utilization of the molecular photoswitch norbornadiene (NBD). Upon absorption of light NBD undergoes a photoisomerization to the metastable quadricyclane (QC), thus storing solar energy. This energy can then be released on demand by backconversion of QC to NBD, triggered by heat, electrochemistry or a suitable catalyst. Unsubstituted NBD, however, has a very poor overlap with the solar spectrum and a low photoisomerization quantum yield. Therefore, a so called “push-pull” system was implemented to one of the double bonds of NBD to redshift its absorption profile. In addition, a novel magnetic nanoparticle catalyst for the exothermic backconversion of QC to NBD was designed by immobilizing a cobalt(II) salphene complex on Fe3O4 nanoparticles. This enabled the facile removal of the NP catalyst after quantitative backconversion of QC to NBD by application of an external magnet. NBD could then undergo further cycles of photochemical energy storage and NP catalyzed energy release (publication P5). Building on these achievements, a library of structurally modified NBD derivatives was prepared through multistep organic synthesis and probed regarding their photochemical properties. The synthetic modifications to the NBD core led to excellent solar fuel properties with an absorption onset of up to 450 nm, quantum yield around 70 %, high energy storage capacity of up to 98 kJ/mol and excellent thermal stability with t1/2 (25 °C) over 100 days. Further, the transition to a 2nd catalyst generation, that is, cobalt porphyrin functionalized Fe3O4 nanoparticles, led to a 22.6-fold increase in catalyst activity. Detailed investigations on the performance of the novel magnetic NP catalysts revealed excellent turnover frequencies (TOF) up to 3.64 s-1 and turnover numbers (TON) of more than 3305 (publication P6).