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Article by Chemistry’s Rogachev and Students Featured on Cover of Journal of Computational Chemistry

An article by Andrey Rogachev, assistant professor of chemistry, and his students is featured on the front cover of the Journal of Computational Chemistry. “Stability of functionalized corannulene cations [R-C20H10]+: An influence of the nature of R-Group” is co-authored by Rogachev, chemistry Ph.D. candidate Jingbai Li, and Giovana da Silva Ramos. Ramos is an undergraduate student from Brazil who spent two months in summer 2015 working in Rogachev’s research group and actively participating in this study through the Brazil Scientific Mobility Program (BSMP).

The article explains how chemists can use aromaticity in stabilization of the target molecular species. Directed modification/functionalization of molecules called buckybowls, or systems that combine properties of planar graphene and closed-cage fullerenes, is comprehensively analyzed from a quantum chemical point of view.

This article represents a logical continuation of a paper published earlier this year by the Rogachev group in Physical Chemistry Chemical Physics journal (J. Li, A.Yu. Rogachev, “Aromatic Stabilization of Functionalized Corannulene Cations” // Phys. Chem. Chem. Phys., 2016, 18, 11781-11791).