Muhib Mohammed Sadeq Al-Rawi

Computational Spectroscopy: A Bridge Between Quantum Chemistry and the Macroscopic World

The development of the computational tools currently available to support spectroscopic analysis is remarkable (from static to dynamic simulations, from single-molecule to periodic systems, from molecular mechanics to quantum chemical approaches), and examples of this fruitful collaboration are widespread and truly multidisciplinary.
In this project, discrete quantum chemistry calculations will be combined with optical and non-optical vibrational spectroscopy techniques – i.e., infrared absorption, Raman scattering, and inelastic neutron scattering – to assess the structure and dynamics of disordered (non-crystalline) materials, such as natural and synthetic polymers, deep eutectic solvents, and pharmaceutical active ingredients.