Thom H. Dunning Jr

Northwest Institute for Advanced Computing

California Institute of Technology, Ph.D., Chemistry/Chemical Physics, 1970
Missouri University of Science & Technology, B.S., Chemistry, 1965


  • Theoretical and computational chemistry
  • Computational techniques for quantum chemistry
  • Structure, energetics, and reactivity of molecules

Currently the co-director of NIAC, Dunning began his career in 1973 in the Laser Theory and Physical Chemistry groups at Los Alamos National Laboratory. From there, Dunning was appointed group leader of the Theoretical and Computational Chemistry Group at Argonne National Laboratory in 1978. Beginning in 1989, Dunning held many positions at Pacific Northwest National Laboratory, where he became director of the Environmental Molecular Sciences Laboratory in 1994, as well as the first Battelle Fellow in 1997. As Assistant Director for Scientific Simulation within the U.S. Department of Energy’s Office of Science (1999-2001), he was responsible for developing a new scientific computing program, Scientific Discovery through Advanced Computing (known as SciDAC).

In 2001, Dunning joined the academic ranks as a professor of chemistry responsible for supercomputing and networking for the University of North Carolina System. By 2002, he was appointed director of the Joint Institute for Computational Science and Distinguished Professor of chemistry and chemical engineering at the University of Tennessee, as well as a Distinguished Scientist in computing and computational sciences at Oak Ridge National Laboratory.

Prior to joining NIAC, Dunning served as Director of the National Center for Supercomputing Applications and Distinguished Chair for Research Excellence in Chemistry at the University of Illinois at Urbana-Champaign, where he joined the faculty in 2004.

Woon DE and TH Dunning Jr. 2009. “A comparison between polar covalent bonding and hypervalent recoupled pair bonding in diatomic chalcogen halide species {O,S,Se} × {F,Cl,Br}.” Molecular Physics 107(8-12):991-998. DOI: 10.1080/00268970802712431.

Woon DE and TH Dunning Jr. 2009. “Theory of Hypervalent Bonding: Recoupled Pair Bonds in SFn (n = 1-6).” Journal of Physical Chemistry A 113(27):7915-7926. DOI: 10.1021/jp901949b.

Woon DE and TH Dunning Jr. 2010. “Recoupled Pair Bonding in PFn (n=1-5).” Journal of Physical Chemistry A 114(33):8845-8851. DOI: 10.1021/jp102236a.

Leiding J, DE Woon and TH Dunning Jr. 2012. “Insights into the Unusual Barrierless Reactions between Two Closed Shell Molecules, (CH3)2S + F2, and Its H2S + F2 Analogue: Role of Recoupled Pair Bonding.” Journal of Physical Chemistry A 116(21):5247-5255. DOI: 10.1021/jp303223r.

Dunning Jr., TH, DE Woon, J Leiding, and L Chen 2013. “The First Row Anomaly and Recoupled Pair Bonding in the Halides of the Late p-Block Elements.” Accounts of Chemical Research 46(2):359-368. DOI: 10.1021/ar300154a.

Lindquist BA and TH Dunning Jr. 2013. “Bonding in FSSF3: Breakdown in Bond Length-Strength Correlations and Implications for SF2 Dimerization.” Journal of Physical Chemistry Letters 4(18):3139-3143. DOI: 10.1021/jz401578h.

Fellow, American Chemical Society (2011)
Computers in Chemical and Pharmaceutical Research Award, American Chemical Society (2011)
Distinguished Associate Award, Office of Science, U.S. Department of Energy (2001)
E. O. Lawrence Award in Chemistry, Office of Science, U.S. Department of Energy (1997)

Fellow, American Physical Society (1992)
Fellow, American Association for the Advancement of Science (1992)
National Science Foundation Fellowship (1966-1969)
Woodrow Wilson Fellowship (1965-1966)