Computational and theoretical chemistry

Gold-thiolate clusters can be used in catalysis and bioimaging. The computational modeling of these clusters with standard ab initio methods such as density functional theory is computationally expensive. We develop semi-empirical quantum mechanical methods to model these clusters at a fraction of the cost of DFT.

To optimize the properties of  gold clusters for biomedical applications and catalysis, it is important to model their properties in solvation. We analyze the interactions between metal clusters and solvents and analyze their optical and chemical properties.

Macrocycles such as cyclodextrins and curcurbitrils may be used as drug delivery agents and scavengers. We develop a software in collaboration with industry to predict the Gibbs free energy between hosts and guests.