Chemical Compound Design Using Nuclear Charge Distributions

Report No. ARL-TR-5935
Authors: B. Christopher Rinderspacher
Date/Pages: March 2012; 20 pages
Abstract: Finding optimal solutions to design problems in chemistry is hampered by the combinatorially large search space. We develop a general theoretical framework for finding chemical compounds with prescribed properties using nuclear charge distributions. The key is the reformulation of the design problem into an optimization problem on probability distributions in chemical space. In order to achieve tractability, a constrained search formalism on the nuclear charge distributions, which are non-negative, is used to reduce the dimensionality of the problem. Furthermore, we introduce approximations to the exact functional, as derived, for common design properties and constraints.
Distribution: Approved for public release
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Last Update / Reviewed: March 1, 2012