David A. Dixon

David A. Dixon

Robert Ramsay Chair


  • Junior Fellow, Society of Fellows, Harvard University, 1975-1977
  • PhD, Harvard University, 1976
  • BS, California Institute of Technology, 1971


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.

Selected Publications

“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, 4095-4099 (2008).

“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, 5167-5177 (2008).