Research Areas
Although we study a wide array of organic reactions, some of our main research areas include:
New - to - Nature Biocatalysis
From elucidating design principles to determining vital interactions to be applied later, we are utilizing state of the art molecular dynamic computations to expqnd the field
Catalyst Screening & Prediction
Successful computational predictions of catalyst s for organic & organometallic reactions are still rare. We are developing a multi-scale computational screening protocol to rank the catalysts based on ligand-substrate interaction energies
Reactivity and Selectivity Rules in Organic and Organometallic Reactions
We are developing computational models to quantitatively describe the origins of reactivity and selectivity in organocatalytic and transition metal-catalyzed reactions.
Applying Computational Chemistry to the Undergraduate Classroom
We are collaborating with experimental groups at Pitt and many other institutions to solve problems in organic chemistry using computational methods and programs.
