Sculpting Molecular Potentials to Design Optimized Materials: The Inverse Design of New Molecular Structures
Final rept. 1 Jul 2004-31 Jul 2009
DUKE UNIV DURHAM NC OFFICE OF RESEARCH SUPPORT
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The aim of this project was to develop inverse design methods capable of designing optimized molecular species and materials. The project involved the development of continuous, integer, and hybrid molecular optimization methods that allow the identification of optimal target species. A component of this project involves the synthesis and characterization of these candidate materials. The target property in this project is the nonlinear optical response of organic species. The outcome of this project was a suite of methods useful for the design and optimization of molecular materials.
- Physical Chemistry