Research interests

Theoretical and computational chemistry.

During my years at the university of Turin, I focused my attention on the elucidation of a few mechanisms of organic reactions using density functional theory (DFT). I studied the copper catalyzed cross-cupling reaction between different nucleophiles and N-phenyltetrahydroisoquinoline, which later resulted in this publication. During my Master’s, I worked on understanding the stereoselectivity of the alkylation of cyclic silyl enol ethers.

During my Ph.D., I worked on developing new databases for DFT. I started by collecting many databases of chemical data in a large collection called ACCDB, which later became a smaller collection of databases, a.k.a. ASCDB.

I also focused my attention towards applying DFT to solve problems in chemistry and catalysis. In our most recent collaboration with Dr. Nasri Nesnas’ group at Florida Tech, I investigated the mechanism of the light-driven uncaging of MDNI-L-glutamate and MDNI-Acetate with ground-state DFT and time-dependent-DFT (TD-DFT) unravelling information of capital importance for the synthesis of new molecules. It can be found here.

For my post-doctoral work, I am using state-of-the-art computational methods (DFT and wave function theory as well) to investigate excited states and excited-state-related properties of molecular systems. On the side, I keep working on ground-state properties as well. :)

Chemical education.

I am interested in teaching about density functional theory through real life applications to experienced users and beginners alike. In this direction, Dr. Peverati and I put together a concise guide to DFT calculations called “The Devil in the Details”, which you can read (for free!) here. If you are interested and you want to learn more, feel free to reach out to me :)