Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 37, Pages 24322-24335Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cp02177d
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Several algorithms for optimizing a combinatorial subspace of chemical compound space with constraints are compared. The test system is a library of organic chromophores for electro-optic applications. The constraints on the optimization include the maximization of the candidate structure hyperpolarizability while keeping the absorption within acceptable limits in the range of 400-700 nm. The best pay-off in terms of primary objective, feasibility and computational cost is achieved using a heuristic reordering of orthogonal search directions.
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