Computational chemistry has been established as a crucial tool for the understanding of chemical reactivity and is driving catalysis towards a more rational design approach. The constant development and the increasing sophistication of experiments has raised numerous challenges for the computational chemists, who seek methods to deal with such complex transformations. In this context, systems located on the frontier of homogeneous and heterogeneous worlds are gaining importance, as they permit the combination of the best features of each area. From a theoretical perspective, homogeneous and heterogeneous reactions are modelled through substantially different approaches. There is thus an increasing need to investigate the most suitable manner to model these types of systems.
The main objective of this thesis is to explore to what extent methods commonly employed for the study of homogeneous reactions can be applied to systems located in the “limbo” between homogeneous and heterogeneous fields. Specifically, our attention has been directed towards mechanochemical reactions and mostly homogeneous reactions with participation of solid reductants.
According to the last information received from ICIQ’s safety department about the measures to prevent and contain COVID-19 at ICIQ, a total of 70 people is now the maximum capacity allowed in the Auditorium, so the Thesis Defense will be finally held in the Auditorium as well as through ZOOM platform too.
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