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Prof. Francesco Zerbetto

Computational Chemistry Group

2012: the group


Research Profile

Our research is in theoretical and computational chemistry. Experimental data and/or collaborations with experimental groups are central to the work. To understand how molecules work singly, or together, or when they are set off by an external stimulus describes the focus of the activity of the group.The stimuli can be of mechanical nature, or photons, or electrons, or other molecules.

The aim is not the simple reproduction of experiments by computer simulations; rather the purpose has always been to bring the use of computational chemistry at the same level of any of the host of experimental techniques that are used in the investigation of complex phenomena.

In the last years, the work is being re-focussed with the intent of adding new computational tools and procedures to investigate the thin boundary between molecular and supra-molecular behaviour and macroscopic laws. This in no way implies the extension of macroscopic ideas to either single molecules or their assembly, rather we strive to locate the boundary where the behavior ceases to be that of a common object to become driven by Brownian motions or by quantum mechanical laws.