SNS@CECAM: research expertise
Contemporary chemical research is focused on the investigation of complex systems, for understanding molecular life mechanisms and/or designing new materials with tailored functionalities. The relevant experimental information is quite often provided by optical, vibrational, and magnetic spectroscopic techniques, thanks also to recent developments like ultrafast time-resolved experiments, multidimensional spectra, and high-field measurements. Since the interpretation of such data is typically far from straightforward, computational modeling plays an increasingly important role. In this respect research expertise of the CECAM node based at the Scuola Normale Superiore of Pisa (SNS@CECAM) focuses on the studies of complex molecular systems in heteregoneus environments, with particular reference to stereo-electronic, environmental and dynamic effects on the spectroscopic properties. The main goal is to foster integrated computational approaches allowing a direct comparison between computed results and experimental spectroscopic evidences. This requires expertise in the development and application of computational spectroscopy approaches applicable to large molecular systems combined with the set up and validation of models allowing to describe nano- and bio- molecular structures, solvent, soft-matter, etc. From the applicative point of view the expertise and research interests of SNS@CECAM cover subjects ranging from modeling of hybrid materials with tailored properties, for technological applications such as nano-electronics, photovoltaics, nano-medicine or bio-sensing to deeper understanding of degradation processes in complex organic-inorganic pigments, of obvious relevance in the cultural heritage field.