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M. Valiev, E. J. Bylaska, N. Govind, K. Kowalski, T. P. Straatsma, H. J. J. van Dam, D. Wang, J. Nieplocha, E. Apra, T. L. Windus and W. A. de Jong, “NWChem: A Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations,” Computer Physics Communications, Vol. 181, No. 9, 2010, pp. 1477-1489. doi:10.1016/j.cpc.2010.04.018

has been cited by the following article:

• TITLE: Theoretical Study of Dibenzothiophene Based Electron Transport Materials

  AUTHORS: Asanga B. Padmaperuma

  KEYWORDS: OLED; Electron Transport Molecules; PO15; Dibenzothiophene; DFT; TD-DFT

  JOURNAL NAME: Advances in Materials Physics and Chemistry, Vol.2 No.4, December 31, 2012

  ABSTRACT: Density functional methods have been used for the calculation of electronic structures, electronic transitions, vertical electron affinities and intermolecular reorganization energies for tri-aryl substituted dibenzothiophenes. These model compounds were then compared to the predicted values for dibenzo[b,d]thiophen-2-yltriphenylsilane (DBTSI 2) and to dibenzo[b,d]thiophene-2,8-diylbis(diphenylphosphine oxide) (PO15), known electron transport molecules. The results indicate that these model compounds can be used in a blue OLED system.