NIREOS prototype: seamless integration of experimental measurement and computational simulations of absorption/fluorescence spectra

COBRAMM, developed by UNIBO-CHIMIND, is a framework for computational (photo)chemistry simulations of ground- and excited-state electronic structures, molecular dynamics and chemical reactions in complex environments, modelling the interaction of photo-responsive molecules with light.

In this project, we are integrating COBRAMM into the SimDOME OSP to exploit its potential out of the academic environment and make it available to third parties to provide industry-ready software solutions. This integration aims to close the gap between academic and industrial application.

NIREOS is pursuing the exploitation of this feature. NIREOS is an SME that develops and commercializes innovative spectroscopic hardware, based on novel and patented optical technologies for the characterization of molecular and solid-state systems with high sensitivity.

NIREOS and UNIBO-CHIMIND have developed a unique combination of experimental tools integrated with COBRAMM. This integration allows, on the one hand, straightforward interpretation of experimental data and assignment of the optical signals to molecular properties of direct interest to the industrial end user. On the other hand, comparison with experiments will enable to validate the theoretical model and/or improve it by integrating experimental parameters in the simulations. This lowers the entry barrier to modelling complex molecular systems for new and non-expert users.

NIREOS has realized a prototype for measuring optical absorption and fluorescence spectra of molecules, with a common and integrated software platform for the back-to-back comparison of experimental and computational results. This platform is robust, turnkey and user-friendly for non-specialized end-user in industrial environments. To the best of our knowledge, no optical spectroscopy instrument currently available on the market allows the user to run state-of-the-art ab-initio numerical simulations of molecular properties and dynamics within the same software environment. 

In this video, we show the experimental setup, explain its working principle, perform an example measurement, then run the numerical simulations on the very same molecular system and finally compare the two results by overlapping the two spectra. The experimental setup employs the GEMINI interferometer and the SPIDER detector