Professor Dr Laura Gagliardi

Research Priorities: Development of quantum chemical methods, catalysis, spectroscopy, photochemistry, quantum materials
Laura Gagliardi is an Italian-American chemist. She develops novel quantum chemical methods and applies them to study phenomena related to sustainable energies. Using the methods she develops, she also investigates molecular systems and materials which are relevant for catalysis, carbon separation, photochemical processes, spectroscopy, and heavy metal chemistry.
Together with her team, Laura Gagliardi combines multi-reference theories with density functional theory. She uses classic simulations as well as progressive quantum and data science in order to discover and better understand the next generation of chemical systems and materials. These systems are practically applied in the areas of sustainability, nuclear waste disposal, and energy and water extraction.
For example, Laura Gagliardi and a team of researchers studied how water molecules from the air become trapped in metal-organic frameworks (MOFs) and how this might be a way to extract clean drinking water in the future. In certain aluminium-based MOFs, water molecules are trapped particularly well in the cavities. This is even the case with very low humidity, for example in deserts. The heat of the sun then squeezed water from the MOF.
Using x-ray crystallography and quantum chemical calculations, Laura Gagliardi was able to examine the cavities of the MOFs and analyse the underlying mechanism on the atomic level. As water molecules behave differently depending on environmental temperature and humidity, these insights can be used to help create MOFs which are optimised for certain environmental conditions. Laura Gagliardi also works on more sustainable catalysts, more efficient photovoltaics, and more reliable qubits.