DAVID A. DIXON
Robert Ramsay Professor of Chemistry
B.S. 1971, California Institute of Technology; Ph.D., 1976, Harvard
University; Junior Fellow, Society of Fellows,1975-1977, Harvard
office: 1007B Shelby Hall
Telephone: (205) 348-8441
fax: (205) 348-9104
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.
"A hybrid organic/inorganic benzene." Marwitz Adam, J. V.;
Matus Myrna, H.; Zakharov Lev, N.; Dixon David, A.; Liu, S.-Y. Angew
Chem Int Ed Engl 48, 973-7 (2009).
"Structure and Heats of Formation of Iodine Fluorides and
the Respective Closed-Shell Ions from CCSD(T) Electronic Structure Calculations
and Reliable Prediction of the Steric Activity of the Free-Valence Electron
Pair in ClF6-, BrF6-, and
IF6." Dixon, D. A.; Grant, D. J.; Christe, K. O.; Peterson,
K. A. Inorg. Chem. 47, 5485-5494 (2008).
"Structures and heats of formation of the neutral and
ionic PNO, NOP, and NPO systems from electronic structure calculations." Grant
Daniel, J.; Dixon David, A.; Kemeny Andre, E.; Francisco Joseph, S. J.
Chem. Phys. 128, 164305 (2008).
"Bond Dissociation Energies in Second-Row Compounds." Grant,
D. J.; Matus, M. H.; Switzer, J. R.; Dixon, D. A.; Francisco, J. S.;
Christe, K. O. J. Phys. Chem. A 112, 3145-3156 (2008).
"Prediction of Vibrational Frequencies of UO22+ at
the CCSD(T) Level." Jackson, V. E.; Craciun, R.; Dixon, D. A.;
Peterson, K. A.; de Jong, W. A. J. Phys. Chem. A 112,
"Thermochemical Parameters of CHFO and CF2O." Matus,
M. H.; Nguyen, M. T.; Dixon, D. A.; Christe, K. O. J. Phys. Chem.
A 112, 4973-4981 (2008).
"ClClO2 Is the Most Stable Isomer of Cl2O2.
Accurate Coupled Cluster Energetics and Electronic Spectra of Cl2O2 Isomers." Matus,
M. H.; Nguyen, M. T.; Dixon, D. A.; Peterson, K. A.; Francisco, J.
S. J. Phys. Chem. A 112, 9623-9627 (2008).
"Energetics and Mechanism of the Decomposition of Trifluoromethanol." Nguyen,
M. T.; Matus, M. H.; Ngan, V. T.; Haiges, R.; Christe, K. O.; Dixon,
D. A. J. Phys. Chem. A 112, 1298-1312 (2008).
"Reactions of Diborane with Ammonia and Ammonia Borane:
Catalytic Effects for Multiple Pathways for Hydrogen Release." Nguyen,
V. S.; Matus, M. H.; Nguyen, M. T.; Dixon, D. A. J. Phys. Chem.
A 112, 9946-9954 (2008).
"Probing the Electronic and Structural Properties of Chromium
Oxide Clusters (CrO3)n- and (CrO3)n (n
= 1-5): Photoelectron Spectroscopy and Density Functional Calculations." Zhai,
H.-J.; Li, S.; Dixon, D. A.; Wang, L.-S. J. Am. Chem. Soc. 130,
Complete list of Dr. Dixon's publications
The University of Alabama Department of Chemistry