Professor of Practiceshubin@email.unc.edu
News & Publications
In this Perspective, we at first provide an overview of the four pathways currently available in the literature to tackle the matter, including orbital-free density functional theory, conceptual density functional theory, direct use of density-associated quantities, and the information-theoretic approach. Then, we highlight several recent advances of employing these approaches to realize new understandings for chemical concepts such as covalent bonding, noncovalent interactions, cooperation, frustration, homochirality, chirality hierarchy, electrophilicity, nucleophilicity, regioselectivity, and stereoselectivity.
In this work, we employ a few simple density-based quantities from the information-theoretic approach (ITA) to predict polarizability of proteins.