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

Education, Professional Experience, Activities, and Honors: Bill Shelton is 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 70 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. 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)
2. M. Buongiorno Nardell, N. M., W.A. Shelton, G.M. Stocks, F.J. Walker, M.F. Chisholm and R.A. McKee,”Structure and electrodynamics at a crystalline oxide-semiconductor heterojunction: dipole charges and the Coulomb Buffer in the Si(001):SrSi₂:SrO interface”, Trans. MRS-J, 29, 707 (2004)
3. 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)
4. B.G. Sumpter, M. D. Barnes, W.A. Shelton, R.J. Harrison and D.W. Noid,” Development and Modeling of a Novel Self-Assembly Process for Polymer and
   Polymeric Composite Nanoparticles”, Nanotechnology in Biology and Medicine, eds. T. Vo-Dinh, CRC Press (in press)
5.  F.J. Walker, M. B. N., W.A. Shelton, G.M. Stocks and R.A. McKee,” Electrostatic consequences of the interface phase for a crystalline oxide on Silicon”, 205th Meeting of The Electrochemical Society, San Antonio, TX, The Electrochemical Society (in press)
6. 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)
7. 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)
8. D.M.C. Nicholson and W. A. Shelton, “Removed sphere method for Poisson's equation”, J. of Physics-Condensed Matter, 14, 5601 (2002)
9. 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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