William A.
Shelton P.O. Box 2008 MS6367 Oak RidgeTN37831-6367 Email: sheltonwajr@ornl.gov
Phone: 865-576-7932
Fax: 865-574-0680
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:
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)
Y. Xu, W.A. Shelton and W.F. Schneider, “Thermodynamic
equilibrium compositions, structures, and reaction energies of Ptx
Oy (x=1-3) clusters predicted from first principles”, Journal of Physical Chemistry B,
110, 16591 (2006)
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)
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)
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)
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)
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)
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)
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”, 17th
International Parallel and Distributed Processing Symposium, Nice, France,
Program Chair J. Dongarra, IEEE Computer Society (2003)
D.M.C. Nicholson and W. A.
Shelton, “Removed sphere method for Poisson's equation”, J. of Physics-Condensed Matter, 14, 5601
(2002)
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)