Dr Sarah Guerin runs the Actuate Lab in the Department of Physics and Bernal Institute in the University of Limerick, Ireland. She currently works on both in-silico and ex-silico engineering of biomolecular crystals, primarily for application areas in eco-friendly sensing and pharmaceuticals. Dr Guerin has been successful in securing over €2M of funding from Science Foundation Ireland and the European Research Council for the development of organic piezoelectric device components. She currently works with a large number of international research groups as a world-leader in computationally predicting the electromechanical properties of novel molecular crystals. She has been awarded the British Association of Crystal Growth Young Scientist of the Year Award and the IEEE Dilip Das Gupta Memorial Award. She graduated in 2015 with a BSc in Applied Physics from the University of Limerick, going on to complete her PhD in piezoelectric modelling with Professor Damien Thompson. Her postdoctoral research was carried out in the modelling theme of SSPC, the Science Foundation Ireland Research Centre for Pharmaceuticals, in which she is now a funded investigator.

The electromechanical properties of crystalline materials are crucial knowledge for their screening, design, and exploitation as sensing and actuating materials. Density functional theory (DFT), remains one of the most effective computational tools for quantitatively predicting and rationalising the coupled electrical and mechanical responses within these materials. DFT predictions have been shown to quantitatively correlate to a number of experimental techniques, such as nanoindentation, high-pressure X-ray crystallography, impedance spectroscopy, and spectroscopic ellipsometry. Not only can bulk properties be derived from DFT calculations, this computational methodology allows for a full understanding of the functional anisotropy in complex crystalline systems. This talk will take the audience through a number of case studies for predicting and engineering the linear and non-linear properties of molecular crystals. This lecture will discuss the effectiveness of state-of-the-art computational screenings of functional molecular crystal properties such as piezoelectricity, ferroelectricity, plasticity, flexibility, tabletability, twisting, photosalience and more.