Molecular Horizons Seminar with Dr Carola Venturini

Molecular Horizons Seminar - Associate Professor Junming Ho

Quantum chemistry methods for predicting molecular energies are amongst the most significant developments in chemistry. Notably, there are now robust methods that are routinely used to predict the thermochemistry of gas phase reactions with accuracy that can rival experiment.

Unfortunately, application of these methods to real-world systems is hampered by their computational cost, which scales very steeply with the size of the molecule. In this talk, I will present some of the strategies we have developed to help overcome this limitation so that we can reliably predict the thermochemistry of solution-phase reactions. I will also highlight recent examples of how computer simulations are used in my group to uncover structure-activity relationships to facilitate the design of improved anionophores and enzyme inhibitors.