Senior R&D Staff Member,
Computational Chemical Sciences Group,
Computer Science and Mathematics Division

Education, Professional Experience, Activities, and Honors: Bill Shelton is a Distinguished Senior Research Staff Member at the Oak Ridge National Laboratory (ORNL) with the Computational Chemical Sciences Group in the Computer Science and Mathematics Division. He has over 100 publications in peer-reviewed journals in the areas of electronic structure and quantum transport, alloy theory and surface science. His undergraduate (1983) and Ph.D. (1989) were obtained from the University of Cincinnati. Following his Ph.D. he was a National Academy of Sciences/National Research Post-doctoral fellow at the Naval Research Laboratory.  He joined the research staff in the computer science and mathematics division in 1992.  From 1998-2001 he was a group in leader in the computer science and mathematics division.  In addition, Dr. Shelton has won several high performance computing awards including 3 Gordon Bell Awards, a Computerworld Smithsonian Award and 3 Supercomputing High Perfornance Computing Challenge Awards.

 Interests and Expertise: Theoretical and computational physics and chemistry, first principles methods and high-performance computing.

Relevant Publications:

1. Y. Xu, W.A. Shelton and W.F. Schneider, “A first-principles investigation of the effect of Pt cluster size on CO and NO oxidation intermediates and energetics”, Physical Chemistry Chemical Physics, 10, 6009 (2008)
2. Y. Xu, W.A. Shelton and W.F. Schneider, “Thermodynamic equilibrium compositions, structures, and reaction energies of Pt_x O_y (x=1-3) clusters predicted from first principles ”, Journal of Physical Chemistry B, 110, 16591 (2006)
3. S. Ghosh, D.A. Biava, W.A. Shelton and D.D. Johnson, “ Systematically exact, integrated density of states Lloyd's formula for disordered alloys with short-range order ”, Physical Review B, 73, 085106 (2006)
4. M.L. Drummond, B.G. Sumpter, W.A. Shelton and J.Z. Larese, “ Density Functional Investigation of the Adsorption of a Methane Monolayer on an MgO (100) Surface ”, Physical Review B, 73, 195313 (2006)
5. B.G. Sumpter, P. Kumar, A. Mehta, M.D. Barnes, W.A. Shelton and R.J. Harrison, “Computational and Experimental Study of the Structure, Dynamics, and Photophysical Properties of Conjugated Polymers and Oligomers under Nanoscale Confinement ”, Journal of Physical Chemistry B, 109, 7671 (2005)
6. N. Shibata, S. J. Pennycook, T.R. Gosnell, G.S. Painter, W.A. Shelton and P.F. Becher, “Observation of rare-earth segregation in silicon nitride ceramics at subnanometre dimensions”, Nature, 428, 730 (2004)
7. G.S. Painter, P. F. Becher, W.A. Shelton, R.L. Satet and M.J. Hoffmann, “First-principles study of rare-earth effects on grain growth and microstructure of β-Si₃N₄ ceramics”, Phys. Rev. B, 70, 144108 (2004)
8. R.A. McKee, F. J. Walker, M. Buongiorno Nardell, W.A. Shelton and G.M. Stocks,” The interface phase and the Schottky barrier for a crystalline dielectric on silicon”, Science, 300, 1726 (2003)
9. A. Canning, B. Ulfalussy, T.C. Schulthess, X.-G. Zhang, W.A. Shelton, D.M.C. Nicholson, G.M. Stocks, Y. Wang and T. Dirks, “Parallel Multi-teraflops Studies of the Magnetic Structure of FeMn Alloys”, 17^th International Parallel and Distributed Processing Symposium, Nice, France, Program Chair J. Dongarra, IEEE Computer Society (2003)
10. D.M.C. Nicholson and W. A. Shelton, “Removed sphere method for Poisson's equation”, J. of Physics-Condensed Matter, 14, 5601 (2002)
11. G.M. Stocks, W.A. Shelton, T.C. Schulthess, B. Ulfalussy, W.H. Butler and A. Canning,”On the magnetic structure of γ-FeMn alloys”, J. of Appl. Phys., 91, 7355 (2002)

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