Dr. Joe's Neighborhood
(205) 934-1559, jgharrison@uab.edu
My work utilizes various theoretical methods to address a wide range of issues, from the origin of disease in the human body to the electronic wavefunction in ionic crystals. In collaboration with biochemistry, we use electronic cluster calculations to study the cis and trans conformations of peroxynitrite and protonated peroxynitrate because the decomposition of the latter leads to the type of tissue damage associated with nerve disorders such as Lou Gehrig's disease. Also, we are performing numerical simulations utilizing finite elements to test the effect of RF heating in magnetic resonance imaging at 4.1 T.In another area, we are implementing a density-functional theory of positron bound states in electronic systems to study lifetime shifts related to crystal-field effects in systems involving point defects in ionic crystals.
In collaboration with Dr. Yogesh Vohra, we simulate the complex hydrocarbon chemistry and kinetics in low-pressure diamond CVD. In particular we see the role of small amounts of O2 in increasing the CH3/C2H2 ratio, an indicator of diamond rather than graphitic growth.2% CH4 0.4% O2 at 1Tor 5.6% CH4 0.4% O2 at 1 Tor 6% CH4 at 1 Tor
In collaboration with Dr. S. C. Ke, we simulated protein crystal growth using a stochastic model. The simulation showed that the use of larger aggregate units in the growth yielded results in closer agreement with experiment. See reference below.
The Role of Conformation of Peroxynitrite Anion (OONO-) in its Stability, J. M. Tsai, J.G. Harrison, J.C. Martin, T.P. Hamilton, M. van der Woerd, M.J. Jablonsky, and J.S. Beckman, JACS 116, 4145 (1994).
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