I grew up on a family farm in Bryant, Arkansas, but always preferred reading fiction and learning all areas of science. As I went through graduate school, I was most interested in the more mathematical subject of physical chemistry and was intrigued by the counterintuitive field of quantum mechanics. I eventually studied at the University of Arkansas under the person (Peter Pulay) who single-handedly made optimization of molecular geometry using quantum mechanics practical.
After my PhD in 1987 I went to do postdoctoral research with a chemist who had just moved from UC Berkeley to the University of Georgia (Fritz Schaefer). While there I worked on various organic systems, such as carbenes, nitrenes, and phosphorus clusters. While at Georgia I obtained a working knowledge of all aspects of quantum software through writing code in nearly every module.
In 1991 I came to UAB and started working on the area of reactive oxygen species (ROS). These compounds are a necessary evil, as they are the inevitable by-product of respiration using molecular oxygen. Theoretically these compounds are challenging, because even normally accurate electron correlation methods have difficulty predicting the vibrational spectrum of ONOO−. The problematic mode was the twist, where the molecule goes from planar (Cs symmetry) to nonplanar (C1 symmetry). If a theory has a bias toward breaking symmetry, then it will predict that the nonplanar structure is lower in energy, making the planar form a transition state with an imaginary frequency. In our group, students understand the theory behind the approximation techniques, their limitations, and the warning signs of artifactual behavior, and would be qualified to do research in other theoretical groups throughout the world.
