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Computational Chemistry

Multi-scale modeling Multifunctional Materials

Francesco Zerbetto

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, the boundary where the behavior ceases to be that of a common object to become driven by Brownian motions or by quantum mechanical laws.

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Modeling of Functional Molecular Materials

Fabrizia Negri

The research activity focusses on the use and development of computational modeling tools with the aim of studying the electronic properties along with charge and energy transfer and transport phenomena in conjugated organic molecular materials. Relations between structure (intra-and inter-molecular) and properties are specifically addressed with molecular simulations. Particular attention is given to the characterization of the structural and spectroscopic properties of organic chromophores for applications in electronics and optoelectronics. Among the systems studied, there are graphene nanoribbons, organic semiconductors and other molecular systems that have extended conjugated core.

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Computational spectroscopy

Cristina Puzzarini

Increasingly, quantum-chemical calculations play a key role in the field of molecular spectroscopy. Experimental studies are more and more frequently supported by quantun-chemical computations in order to guide them and their analysis as well as to extract additional information and/or derive predictions for further studies. The specific fields of application are: (i) rotational spectroscopy (in collaboration with Prof. J. Gauss group in Mainz and also involving methodological developments in the CFOUR core - -, with the experimental studies carried out in our grout - see, "Rotational Spectroscopy"), (ii) vibro-rotational and vibrational spectroscopy (in collaboration with Prof. V. Barone group at Scuola Normale Superiore, Pisa). The applications span from molecules of atmospheric and/or astrophysical interest to systems of biological relevance, to molecular complexes. Recently, the state-of-the-art methodology employed in the field of Computational Spectroscopy are used to investigate the formation routes of prebiotic molecules in space.

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