As far as the design of new materials with special properties and the analysis of their behavior under external stimulus are concerned, during this first period the study of the photoinduced isomerization of Ru complexes carried out by ESR6 was completed, whereas also significant progress was achieved in the study of materials with nanoelectronic or nanomagnetic properties, as in the work developed by ESR11 on titania nanoclusters and by ESR12 on the bistability in molecule-based magnets. The last project in this area, by ESR15, designed absorption potentials of different gases on Graphene with strong technological implications in the design of gas sensors.
The modeling of biomolecules is the main objective of four of the projects, those of ESR7, ESR8, ESR10 and ESR14. These four projects are focused more specifically, i) on the design and characterization of photosensitizers for cancer phototherapies by analyzing the properties of bodipys, ii) on the production of photo-stable drugs by analyzing the photo-toxicity and stability of pharmaceutical excipients, iii) on the improvement of methods for the structural characterization of drug metabolites through the analysis of collisional cross sections, and iv) through the survey of Aluminum Chelation Therapy. A fifth project in this area is focused on the use of state-of-the-art techniques, based on the analysis of highly-charged- heavy ions bombardment process of these complex molecules and their aggregates, in order to gain some insight into their molecular growth processes, a part of modern cancer therapy, usually known as hadron-therapy.
In the chapter of Energy, three projects, those of ESR1, ESR2 and ESR3 are initially focused on the design of more efficient compounds for photovoltaic organic cells, with the final goal of produce more efficient devices for light harvesting. This objective requires unavoidably a good knowledge of the excited states of the systems involved in such processes, and to this goal contributes the research work developed so far by ESR1 and ESR3. The former has been working in the development of analytic Energy Gradients of Excited States within the TDDFT/MMPol framework, and the latter on the application of nonorthogonal configuration interaction techniques to calculate singlet fission efficiencies. Similarly, the research developed so far by ESR2 was focused on the study of the properties of materials with potential application in organic photo-voltaic devices, in particular N-heterocyclic carbenes in Gold (I) complexes. The remaining two projects, those being developed by ESR4 and ESR5, are more focused on energy storage. In this topic, ESR4 made a significant progress in setting up a networked computing for ab initio modeling the chemical storage of alternative energies, which was applied to investigate the methane production from Carbon Dioxide on a Collaborative Research Infrastructure, whereas ESR5 carried out a detailed investigation of the properties of Cyclacenes and on the polyradical character of [n]cyclacenes.
