Battelle Fellow, Joint Appointment
Advanced Computing, Mathematics & Data
Battelle Fellow, Joint Appointment
Advanced Computing, Mathematics & Data

PNNL Publications

2006

  • Truhlar D.G., C. Cramer, J. Gao, B.C. Garrett, M. Dupuis, T. Straatsma, and K. Morokuma, et al. 2006. Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater. PNNL-16064. Richland, WA: Pacific Northwest National Laboratory.

2002

  • Dunning T.H., R.J. Harrison, D.F. Feller, and S.S. Xantheas. 2002. "Promise and Challenge of High-performance Computing, with Examples from Molecular Modeling." Philosophical Transactions. Mathematical, Physical & Engineering Sciences 360, no. 1795:1079-1105. PNNL-SA-35597.

2000

  • Van Mourik T., T.H. Dunning, and K.A. 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, no. 11:2287-2293. PNNL-SA-31366.

1999

  • Dixon D.A., T.H. Dunning, M. Dupuis, D.F. Feller, D.K. Gracio, R.J. Harrison, and D.R. Jones, et al. 1999. "Computational Chemistry in the Environmental Molecular Sciences Laboratory." In High-Performance Computing, edited by RJ Allan, MF Guest, AD Simpson, DS Henty, D Nicole, 3, 215-228. New York, New York:Kluwer Academic/Plenum Pulishers. PNNL-SA-29908.
  • Mourik V., A.K. Wilson, and T.H. Dunning. 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, no. 4:529-547. PNNL-SA-29990.
  • Wilson A.K., D.E. Woon, K.A. Peterson, and T.H. Dunning. 1999. "Gaussian Basis Sets for Use in Correlated Molecular Calculations. IX. The Atoms Gallium Through Krypton." Journal of Chemical Physics 110, no. 16:7667-7676. PNNL-SA-30509.