This e-COST Action aims to provide a computationally and experimentally sound foundation for the fundamental understanding and control of confined molecular systems. The resulting outcome will be translated into useful knowledge forming the basis for applications. These range from creating a new generation of materials including bio-materials, with immediate transfer to industry, to disclosing the chemistry occurring in space. To this end, we will combine new cutting-edge experimental techniques for the synthesis of novel nanomaterials and high-resolution characterization thereof, with state-of-the-art first principles modelling. The most advanced methods for molecular motion as well as modern artificial intelligence, machine learning technologies, and big data science will be applied.
COSY will tackle these and other challenges through five strongly correlated working packages:
- Accurate description of the intermolecular interaction between a molecule and its confining environment through modern first principles tools.
- Efficient description of molecular motion in confined structures, including coarse-grained, atomistic, and meso-scale molecular dynamics of metal-organic frameworks and biomolecular environments.
- Synthesis and characterization of the stability and novel properties of metal and metal-oxide nanoparticles and subnanometric clusters for applications such as luminescence, sensing, bio-imaging, theranostics, energy conversion, and (photo-)catalysis.
- Synthesis, deposition, and properties screening of high-purity innovative nanomaterials, using the very cold and practically inert environment provided by superfluid helium nanodroplets.
- Accurate characterization of phenomena of astrochemical relevance such as the chemistry and physics occurring on the confining surface of interstellar clouds, using the most advanced spectroscopic techniques, and the highest level ab initio theories and methods for quantum nuclear motion
