a
Department of Chemistry, University of Tennessee at Knoxville, Knoxville, USA
E-mail: jimmymays@utk.edu
b
Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, USA
E-mail: sumpterbg@ornl.gov
c
National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, USA
d
Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, USA
e
Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, USA