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Fundamental and Computational Sciences Directorate

Staff information

Thom Dunning

Computational Sciences & Mathematics Division
Battelle Fellow
206/616-1439

PNNL Publications

2006

2002

  • Dunning TH, JR, RJ Harrison, DF Feller, and SS Xantheas. 2002. "Promise and Challenge of High-performance Computing, with Examples from Molecular Modeling ." Philosophical Transactions. Mathematical, Physical & Engineering Sciences 360(1795):1079-1105. 

2000

  • Van Mourik T, TH Dunning, JR, and KA Peterson. 2000. "Ab Initio Characterization of the HCOx (x = -1, 0, +1) Species: Structures, Vibrational Frequencies, CH Bond Dissociation Energies, and HCO Ionization Potential and Electron Affinity." Journal of Physical Chemistry A 104(11):2287-2293. 

1999

  • Dixon DA, TH Dunning, JR, M Dupuis, DF Feller, DK Gracio, RJ Harrison, DR Jones, RA Kendall, JA Nichols, KL Schuchardt, and TP Straatsma. 1999. "Computational Chemistry in the Environmental Molecular Sciences Laboratory." In High-Performance Computing, vol. 3, no. , ed. RJ Allan, MF Guest, AD Simpson, DS Henty, D Nicole, pp. 215-228.  Kluwer Academic/Plenum Pulishers, New York, NY. 
  • Mourik VT, AK Wilson, and TH Dunning, JR. 1999. "Benchmark Calculations with Correlated Molecular Wave Functions. XIII. Potential Energy Curves for He-2, Ne-2, and Ar-2 Using Correlation Consistent Basis Sets Through Augmented Sextuple Zeta." Molecular Physics 96(4):529-547. 
  • Wilson AK, DE Woon, KA Peterson, and TH Dunning. 1999. "Gaussian Basis Sets for Use in Correlated Molecular Calculations. IX. The Atoms Gallium Through Krypton." Journal of Chemical Physics 110(16):7667-7676. 

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