Ruben D Parra, PhD

Dr. Parra’s research focuses on the investigation of inter- and intra-molecular interactions using computational methodologies based on molecular orbital theory and density functional theory. Of primary interest has been the study of non-additive or cooperative effects in hydrogen bonding interactions, and the study conformations of molecules and the binding of metal ions by macromolecules. Dr. Parra’s research has expanded to include other noncovalent interactions like the halogen bonding. The computational design and systematic investigation of supramolecular structures using halogen bonds with the potential to bind metal ions is also an area of interest in Parra’s research.

 

The nature and strength of noncovalent interactions are examined using Molecular orbital and density functional theory and by means of descriptors based on the Quantum Theory of Atoms in Molecules, QTAIM, and the Natural Bond Orbital, NBO, analyses among other tools.