Description: Theoretical chemistry research group focusing on development of methods, and calculations in the areas of ionic liquids, photochemistry and catalysis
catalysis (28) ionic liquids (11) theoretical chemistry (10) photochemistry (10) non-adiabatic dynamics (1)
Our research is focused towards understanding the chemistry and physics associated with solvents and solvation, particularly as this applies to ionic-liquids and deep eutectic solvents . We study the making and breaking of molecules. This includes catalytic mechanisms (for group II and frustriated lewis acid-base pairs) and chemical decomposition (for green fuels, bio-fuels and ionic-liquids). Overarching all of these areas is a specialisation in hydrogen-bonding , acid-base interactions and an expertise in
In charged molecules the individual atoms carry small pieces charge, these do not always reflect the total charge on the ion. For example, an atom in an anion can carry a high positive charge! This talk explored how to calculate the partial charges and what information the partial charges impart. How we think about the partial charges influences the chemistry we attempt, thus partial charges can have a strong influence on the development of an ionic liquid.
Julian has presented a talk and Gavin has given a poster at ASIL: the 10th Australasian Symposium on Ionic Liquids