Fonseca Guerra’s research focuses on understanding weak chemical interactions in self-assembly of biological and supramolecular systems with Kohn-Sham MO theory and implementing design principles from computational investigations. These analyses of cooperativity, π assistance, and substituent effects in Watson-Crick base pairs, DNA mismatches, and quadruplexes have provided groundbreaking new insights into the nature of the hydrogen bond and supramolecular aggregation. Furthermore, her research encompasses understanding the role of metal ions in self-assembly processes. The development and the implementation of chemical analysis methods to understand the nature of hydrogen bonding and chemical bonding, in general, are also part of her research program.
