B.S Chemistry from Lamar University (1971) Ph.D. Chemical Physics under M.J.S. Dewar from University of Texas, Austin, Texas (1977) Robert A. Welch Postdoctoral Fellow under Alan Cowley at University of Texas (1977-1978) Postdoc under W. N. Lipscomb at Harvard University (1979-1981) Assistant Professor (1981-1986), Associate Professor (1986-1994), Professor (1994-present) at Auburn University

Inorganic

My current research interests focus on the application of computational methods to current chemical problems. State-of-the-art methods coupled with large parallel computers allow calculations to lead rather than follow experiments. We specialize in computing reaction mechanisms of inorganic systems. Our present focus is unraveling the mysteries of nitrogen reduction at the FeMo co-factor of nitrogenase. Another effort is the calculation of rate constants for reactions relevant to atmospheric chemistry, especially the reactions of a radical with a neutral molecule. These reactions often proceed via an intermediate characterized by a 2c-3e bond. Examples of complexes we have studied include X-SMe2, where X=OH, Cl, Br which have attracted the attention of atmospheric chemists for some time. In conjunction with a state-wide emphasis on actinide complexes, we have begun several projects including these “heavy” elements. A long-standing interest of our research group has been all aspects of electron deficient systems, especial boron hydrides and carboranes.

Duin, E. C.; McKee, M. L. "A New Mechanism for Methane Production from Methyl-coenzyme M reductase as Derived from Density Functional Calculations", J. Phys. Chem. B, 2008, 112, 2466-2482.

Lee, T. B.; McKee, M. L. "Endohedral Hydrogen Exchange Reactions in C60 (nH2@C60 n=1-5). Comparison of Recent Methods in a High-Pressure Cooker", J. Am. Chem. Soc., 2008, 130, 17610-17619.

Lee, T. B.; M. L. McKee "Mechanistic Study of LiNH2BH3 Formation from (LiH)4 + NH3BH3 and Subsequent Dehydrogenation", Inorg. Chem. 2009, 48, 7564-7575.

Mloston, G.; Romanski, J.; McKee, M. L.; Reisenauer, H. P.; Schreiner, P. R. "Thermal Reactions of Regioisomeric 1,2,4-Trithiolane S-Oxides", Eur. J. Org. Chem., 2010, 11, 2132-2137.

Lee, T. B.; McKee, M. L. “Dependence of pKa on Solute Cavity for Diprotic and Triprotic Acids”, Phys. Chem, Chem. Phys., 2011, 13, 10258-10269.