We introduce a general optimization algorithm based on an interpolation of property values on a hypercube. Each vertex of the hypercube represents a molecule, while the interior of the interpolation represents a virtual superposition (alchemical mutation) of molecules. The resultant algorithm is similar to branch-and-bound/tree-search methods. We apply the algorithm to the optimization of the first electronic hyperpolarizability for several tolane libraries. The search includes structural and conformational information. Geometries ...
The task of protecting soldier eyesight and battlefield optical sensors from potentially damaging effects of high-intensity light has stimulated interest in electro-optic (EO) materials such as EO chromophores inserted into polymeric material. A priori design of optimal EO chromophores of Army relevance requires the capability to calculate accurately both the linear absorption properties (in effect, the color) and non-linear optical (NLO) properties of EO chromophores. Here we discuss two major ...
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