报告简要：

Designing new functional materials as well as optimizing the performance of existing ones necessarily requires a solid understanding of the physical principles governing their behavior. Without this knowledge, their development would necessarily follow an empirical “trial and error” route, with very little success chances (and high costs), especially for complex materials where the number of parameters determining their behaviour is large. In this regard, theory and computational simulations can serve as an important tool to guide experiments, as well as to screen a priori the effect of specific parameters choices in a controlled environment.

Following this line, I will present in this talk our recent results in the theoretical description of ligand-functionalized nanoparticles (with emphasis on DNA-coated colloids). These materials are studied for various applications, including the self-assembly of photonic structures, DNA-biosensors and vectors for drug-delivery, and I will show how our models can and have been used not only to understand their behavior and guide their optimization, but also to suggest completely new designs resulting in new, unprecedented properties.