Staff information

PNNL Publications

2020

• Apra E., E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, and M. Valiev, et al. 2020. "NWChem: Past, Present, and Future." The Journal of Chemical Physics 152, no. 18:184102. PNNL-SA-151542. doi:10.1063/5.0004997

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.

1998

• Peterson K.A., S.S. Xantheas, D.A. Dixon, and T.H. Dunning. 1998. "Predicting the Proton Affinities of H2O and NH3." Journal of Physical Chemistry A 102, no. 14:2449-2454. PNNL-SA-28748. doi:10.1021/jp971510r
• Woon D.E., K.A. Peterson, and T.H. Dunning. 1998. "Benchmark Calculations with Correlated Molecular Wave Functions. IX. The Weakly Bound Complexes Ar-H2 and Ar-HCl." Journal of Chemical Physics 109, no. 6:2233-2241. PNNL-SA-29711. doi:10.1063/1.476510
• Xantheas S.S., and T.H. Dunning. 1998. "Ab initio Characterization of Water and Anion-Water Clusters." In Advances in Molecular Vibrations and Collisions Dynamics, edited by JM Bowman and Z Bacic. 281-309. Greenwich, Connecticut:JAI Press. PNNL-SA-29393.

1997

• Peterson K.A., A.K. Wilson, D.E. Woon, and T.H. Dunning. 1997. "Benchmark Calculations with Correlated Molecular Wave Functions. XII. Core Correlation Effects on the Homonuclear Diatomics Molecules B2 - F2." Theoretical Chemistry Accounts 97, no. 1-4:251-259. PNNL-SA-28504. doi:10.1007/s002140050259
• Peterson K.A., and T.H. Dunning. 1997. "Benchmark Calculations with Correlated Molecular Wave Functions, 11. Energetics of the Elementary Reactions F + H2O + H2 and H' + HCl." Journal of Physical Chemistry A 101, no. 35:6280-6292. PNNL-SA-28698. doi:10.1021/jp970676p

1995

• Peterson K.A., and T.H. Dunning. 1995. "Benchmark Calculations with Correlated Molecular Wave Functions. VII. Binding Energy and Structure of the HF Dimer." Journal of Chemical Physics 102, no. 5:2032-2041. PNL-SA-25174. doi:10.1063/1.468725
• Peterson K.A., and T.H. Dunning. 1995. "Intrinsic Errors in Several Ab Initio Methods: The Dissociation Energy of N2." Journal of Physical Chemistry 99, no. 12:3898-3901. PNL-SA-25562. doi:10.1021/j100012a005

1993

• Peterson K.A., R.A. Kendall, and T.H. Dunning. 1993. "Benchmark Calculations with Correlated Molecular Wave Functions II. Configuration Interaction Calculations on First Row Diatomic Hydrides." Journal of Chemical Physics 99, no. 3:1930-1944. PNL-SA-22021. doi:10.1063/1.465307
• Peterson K.A., R.A. Kendall, and T.H. Dunning. 1993. "Benchmark Calculations with Correlated Molecular Wave Functions: III. Configuration Interaction Calculations on First Row Homonuclear Diatomics." Journal of Chemical Physics 99, no. 12:9790-9805. PNL-SA-22800. doi:10.1063/1.465461