Biocompatible and sensitive MRI sensors - Elucidating the complex contrast mechanisms of nanoparticles by synergy of experiment and modelling.

Magnetic resonance imaging is an imaging technique used in clinical radiology which has become an essential part of modern medicine. To improve the quality and contrast of the produced images, the use of compounds known as contrast agents during measurements is commonplace. However, the currently approved contrast agents are overwhelmingly based on gadolinium, which has been associated with severe and increasing health concerns. Therefore, there is a growing need for more efficient and less toxic new contrast agents. Among the potential candidates, magnetic nanoparticles based on transition metals have shown promising developments in recent years. Nevertheless, their contrast-generating properties are not well understood yet, which hinders further research on and design of new compounds. To resolve that, we propose the development of a new approach, based on a feedback-loop methodology relying on three main pillars: chemical synthesis of new promising nanoparticles, magnetic resonance characterization, and quantum mechanical modelling with computational chemistry techniques. To realize that, we will start with the investigation of similar paramagnetic pseudo-dendrimers as model compounds, in order to create a basis of synthetic, experimental and computational knowledge. Next, we aim to set-up an iterative process where the three pillars feed into each other, to investigate new compounds progressively diverging from the initial models in order to refine the methodology. Finally, we plan to explore the boundaries of this methodology with more diverse compounds of interest and magnetic resonance techniques.