Two-dimensional materials remain one of the hottest research fields for a few decades due to their emerging physical properties existing in a single atomic layer or a few atomic layers. After intensive research efforts, 2D materials started to find their applications in our daily life, such as in batteries, electronics, or even bulletproof vests. To turn on the functionalities of 2D materials, controlled synthesis of 2D materials is the first and most crucial step.

Radical S-adenosyl-L-methionine (SAM) enzymes form a large superfamily with >700,000 unique gene sequences. These enzymes catalyze reductive cleavage of SAM to generate a highly reactive 5′-deoxyladenosyl radical and catalyze otherwise chemically challenging radical reactions. While a large number of reactions have been reported to be catalyzed by these enzymes, the molecular details of the mechanisms by which these enzymes control the formation and reactivities of free radical species remain largely unknown.

The subjects of solvation, molecular recognition and supramolecular self-assembly provide some of the motivation and impetus for the work that is the focus of the talk. Convergent approaches to quantum mechanical (QM) ab initio electronic structure calculations have provided tremendous insight into the structures, energetics and spectroscopic signatures of molecular clusters held together by relatively weak, non-covalent interactions (London dispersion forces, hydrogen bonding, halogen bonding, π-stacking, etc.).

Probing reaction mechanisms during low-temperature combustion of cyclopentane, which is a representative naphthene species, is necessary for building a broader understanding of the effect of functional groups present in C₅ cyclic biofuels, such as cyclopentanol and cyclopentanone.