DAVID A. DIXON Robert Ramsay Professor of Chemistry and Interim Department Chair COMPUTATIONAL CHEMISTRY B.S. 1971, California Institute of Technology; Ph.D., 1976, Harvard University; Junior Fellow, Society of Fellows,1975-1977, Harvard University. office: 113B Shelby Hall Telephone: (205) 348-8441 fax: (205) 348-9104 PDF version of Dr. Dixon's research interests Southeastern Theoretical Chemistry Association 2008 Meeting

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Research Interests

Dr. Dixon’s main research interest, at present, is the application of the techniques of numerical simulation to chemical problems with a focus on fluorine chemistry. The main techniques used by Dr. Dixon are those from electronic structure
theory. He uses numerical simulation to obtain quantitative results for molecular systems of interest to experimental chemists and engineers with specific emphasis on materials and production processes. He is the world leader in computational aspects of fluorine chemistry with a broad range of studies on organic, inorganic and polymer systems. A major interest is the appropriate use of large scale computing systems and the appropriate choice of computational methods. For example, Dr. Dixon was one of the first computational functional theory to solve chemical problems. Other areas of interest include simulations of polymers and of novel chemical systems, especially main group and organic compounds containing fluorine. He has applied computational methods to solve environmental problems, specifically those facing the Department of Energy (DOE) nuclear weapons production complex. Areas of research emphasis include computational catalysis, fluorine chemistry, computational thermochemistry and kinetics, relativistic effects in quantum chemistry for actinide chemistry, prediction of nmr chemical shifts especially for fluorinated materials, solid state chemistry, aqueous metal ion chemistry with a focus on geochemical applications, the design of new separations materials including force field development, and new developments in density functional theory.

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Representative Publications

"Heats of Formation of Krypton Fluorides and Stability Predictions for KrF₄ and KrF₆ from High Level Electronic Structure Calculations." Dixon, D. A.; Wang, T.-H.; Grant, D. J.; Peterson, K. A.; Christe, K. O.; Schrobilgen, G. J. Inorg. Chem. 46, 10016-10021 (2007).

"Coupled cluster study of the energetic properties of S_2x (x = 0, +1, 1)." Grant, D. J.; Dixon, D. A.; Francisco, J. S. J. Chem. Phys. 126, 144308/1-144308/6 (2007).

"Interactions of 1-Methylimidazole with UO₂(CH₃CO₂)₂ and UO₂(NO₃)₂: Structural, Spectroscopic, and Theoretical Evidence for Imidazole Binding to the Uranyl Ion." Gutowski, K. E.; Cocalia, V. A.; Griffin, S. T.; Bridges, N. J.; Dixon, D. A.; Rogers, R. D. J. Am. Chem. Soc. 129, 526-536 (2007).

"Benchmark Calculations on the Electron Detachment Energies of MO₃^- and M₂O₆^- (M = Cr, Mo, W)." Li, S.; Dixon, D. A. J. Phys. Chem. A 111, 11908-11921 (2007).

"Low-Lying Electronic States of M₃O₉^- and M₃O₉^2- (M = Mo, W)." Li, S.; Dixon, D. A. J. Phys. Chem. A 111, 11093-11099 (2007).

"Reliable predictions of the thermochemistry of boron-nitrogen hydrogen storage compounds: B_xN_xH_y, x = 2, 3." Matus, M. H.; Anderson, K. D.; Camaioni, D. M.; Autrey, S. T.; Dixon, D. A. J. Phys. Chem. A 111, 4411-4421 (2007).

"Theoretical Prediction of the Heats of Formation of C₂H₅O• Radicals Derived from Ethanol and of the Kinetics of beta -C-C Scission in the Ethoxy Radical." Matus, M. H.; Nguyen, M. T.; Dixon, D. A. J. Phys. Chem. A 111, 113-126 (2007).

"Ammonia Triborane: Theoretical Study of the Mechanism of Hydrogen Release." Nguyen, V. S.; Matus, M. H.; Nguyen, M. T.; Dixon, D. A. J. Phys. Chem. C 111, 9603-9613 (2007).

"Acid initiation of ammonia-borane dehydrogenation for hydrogen storage." Stephens, F. H.; Baker, R. T.; Matus, M. H.; Grant, D. J.; Dixon, D. A. Angew. Chem., Int. Ed. 46, 746-749 (2007).

"Solution State Structure Determination of Silicate Oligomers by ²⁹Si NMR Spectroscopy and Molecular Modeling." Cho, H.; Felmy, A. R.; Craciun, R.; Keenum, J. P.; Shah, N.; Dixon, D. A. J. Am. Chem. Soc. 128, 2324-2335 (2006).

Complete list of Dr. Dixon's publications (1/6/08)

The University of Alabama Department of Chemistry Faculty