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Accession Number ADA584743
Title Contract W911NF-09-1-0486 (University of Florida-Gainsville).
Publication Date Dec 2012
Media Count 6p
Personal Author R. J. Bartlett
Abstract Ab initio coupled-cluster theory applied to nitramine explosives RDX, HMX, and CL20. Isomers identified, and follow-up work will focus on transition ststes and activation barriers for decomposition. All applications are made possible by the development of the massively parallel ACES III program system, that runs highly efficiently on the DoD High-Performance Computer Systems. The other direction for this project is to organize most explosive molecules in terms for their functional groups, using localized orbitals and the natural liner scaling coupled-cluster approach.
Keywords Ab initio theory
Coupled-cluster theory
Deflagration to detonation

Source Agency Non Paid ADAS
NTIS Subject Category 79A - Ammunition, Explosives, & Pyrotechnics
Corporate Author Florida Univ., Gainesville. Div of Sponsored Research.
Document Type Technical report
Title Note Final rept. 1 Sep 2009-31 Aug 2012.
NTIS Issue Number 1403
Contract Number W911NF-09-1-0486

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