Chemical Compound Design Using Nuclear Charge Distributions
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 01, 2012
- Accession Number
- ADA559412
Entities
People
- B. C. Rinderspacher
Organizations
- United States Army Research Laboratory