Please cite the following papers:

"Potential new scintillators identified by electronic structure calculations",
M. Klintenberg, S. E. Derenzo and M. J. Weber.
Nucl. Inst. Meth. A486, 298-302 (2002).

“A systematic search for new scintillators using electronic structure calculations”,
M. Klintenberg, S. E. Derenzo, and M. J. Weber.
Nanotech 2002 Vol. 2, Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology.
PDF-version

"Data mining and accelerated electronic structure theory as a tool in the search for new functional materials",
C. Ortiz, O. Eriksson and M. Klintenberg.
Comput. Mater. Sci. 44, 1042-1049 (2009).

http://www.sciencedirect.com/science/journal/09270256
doi:10.1016/j.commatsci.2008.07.016