Computational Chemistry of Hybrid Frameworks

The project deals with the computational chemistry of hybrid open-framework materials, aiming at investigating both fundamental and applied innovative aspects. The objectives of the project are to predict the structures, energetics and properties of hybrid organic-inorganic frameworks, and to investigate key areas such as crystal growth, crystal structure prediction, polymorphism and functional hybrid frameworks. It will typically allow the evaluation of new hybrid frameworks in a number of key fields, such as CO2 adsorption and storage, magnetism, rational synthesis, and chirality-based properties. Its scientific originality and strength indeed lies in the exploration of the computational chemistry of hybrid frameworks, which is a new field, and the use of a combined simulation/experimental approach. The results are expected to have direct impact in a wide range of economic activities (environment protection, energy, chemicals, medical). The hybrid materials that shall be investigated within the time scale of the project are indeed novel and differ from current industrially used adsorbents such as zeolites and carbons. Also, the objectives of the project clearly meet the urgent need emanating from the scientific community to develop predictive approaches, rationale and fundamental understanding, that make simulations an essential component of this project. The present project will work in parallel and crosscut with existing activites that are in place on a bilateral , european (STREPS projects) or interanational level (ALFA).