Donald B. DuPré

Professor (retired), Physical Chemistry: Quantum Chemistry


Use of Natural Bond Orbital (NBO) theory and the Quantum Theory of Atoms in Molecules (QTAIM) to understand the quantum basis of unusual chemical bonds: including strong hydrogen bonds, higher order binding between transition metals, the nature of action of the thiamin cofactor in enzymatic catalysis, the origin of NMR chemical shift changes in sphingolipids, ATP and cholate micelles, and the mechanism of electronic stabilization and chemical reactivity of recently synthesized, stable carbenes.