Title :
New materials design [high energy density materials]
Author :
Boatz, Jerry A. ; Gordon, Mark S. ; Hammes-Schiffer, Sharon ; Pachter, Ruth
Author_Institution :
Air Force Res. Lab., Edwards AFB, CA, USA
Abstract :
We report our recent results on the design of materials with controlled properties by the application of computational chemistry methods, new algorithms and scalable software.
Keywords :
ab initio calculations; chemical structure; chemistry computing; infrared spectra; materials science; molecular configurations; molecular electronic states; organic compounds; perturbation theory; physics computing; spectral line intensity; vibrational states; computational chemistry; high energy density materials; polyhedral oligomeric silsesquioxanes material; polynitrogen species; scalable software; Aerospace materials; Application software; Chemistry; Crystalline materials; Laboratories; Liquid crystals; Nuclear electronics; Optical materials; Quantum computing; Rockets;
Conference_Titel :
User Group Conference, 2003. Proceedings
Print_ISBN :
0-7695-1953-9
DOI :
10.1109/DODUGC.2003.1253365
