NANOCHEM RESEARCH GROUP
The nanoscale simulations and chemical modeling group address to boost the implementation of chiral materials through chemical modeling and simulations.
With the prospect of new exascale facilities, chemistry can be nowadays studied with computer resources.
Large-scale simulations are continuously growing and being more and more efficient in predicting what will happen in a tube before the experiments will be carried out.
This is the aim of our research: predicting through advanced sampling molecular simulations specific molecular mechanisms, making efficient the design of a given chemical process. A variety of compounds ranging from supramolecular assemblies of biological and polymeric relevance to inorganic coordination are the research topics we are facing.
We are actually focused on the nanoscale simulations and chemical modeling of macromolecular switches upon irradiation, small ligand binding or coordination with metals. The stereochemical effects on the macromolecular structures leading to the observed chiroptical properties are also objects of our research studies.
Please send an email to Prof. Adriana Pietropaolo for more information to join our group.