This 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, the Action 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 5 strongly correlated work packages:
- WG1: “Intermolecular Interactions – Ab initio-Generated Force Fields and Machine Learning”
Accurate description of the intermolecular interaction between a molecule and its confining environment through modern first principles tools.
- WG2: “Molecular Motion in Confined Systems”
Efficient description of molecular motion in confined structures, including coarse-grained, atomistic, and meso-scale molecular dynamics of metal-organic frameworks and biomolecular environments.
- WG3: “Confined Metal and Metal-Oxide Nanoparticles and Clusters Down to the Subnanometer Scale”
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.
- WG4: “Helium Nanodroplets in Science and Engineering”
Synthesis, deposition, and properties screening of high-purity innovative nanomaterials, using the very cold and practically inert environment provided by superfluid helium nanodroplets.
- WG5: “Confined Systems in Astrochemistry: Gas- and Condensed-Phase Spectroscopy and Reactivity”
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.