Research interests
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.
Computation of non-bonding interactions
We use quantum mechanical methods such as effective fragment potential and MP2 to predict the structure of molecular complexes and co-crystals with sigma-hole interactions. Experimental collaborators: Pr. Christer Aakeröy
Mulltilayer adaptive partitioning QM/MM methods
We develop next generation QM/QM/MM methods to model molecular and ion transport across cellular membranes.
News
2022
Congratulations to Jae-Hwan Lim for presenting his research poster at WATOC !
Welcome to our new group members: Courtney, Santiago and Milka!
Congratulations to Jae-Hwan Lim for graduating with a Bachelor's degree in chemistry.
2021
Check out the latest publication:
Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm. Peng Xu, Tosaporn Sattasatchuchana, Emilie Guidez, Simon P. Webb, Kilinoelani Montgomery, Husna Yasini, Iara F.M. Pedreira and Mark S. Gordon. Journal of chemical physics, 2021, 154, 104122
2019
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!
2018
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