Computational and theoretical chemistry


Research directions

Gold cluster modeling


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.

Metal-solvent interactions


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.

Host-guest interactions


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.




December 4th: Congratulations to Anh Tran for receiving the Marti Barrett scholarship!

October 17th: Congratulations to Anh Tran for receiving a second UROP grant!

May 1st: Congratulations to Dmitri who was selected to attend the MolSSI workshop at Rice University!

April 26th 2019: Congratulations to Dmitri, Anh, Kili and Hossna who gave great presentations at RACAS!

April 1st 2019: Anh Tran and Hossna Yasini gave great poster presentations at the ACS national meeting in Orlando today!


February 2018: Congratulations to Kili Montgomery for her acceptance into the TRiO McNair scholars program!

December 2018: Welcome to Dmitri Leenatali, newest undergraduate student in the group

December 2018: Congratulations to Hossna who received the 2018 EUreCA! Travel award!

November 2018: Congratulations to Anh and Hossna who both received a UROP mini-grant