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March 01, 2006

Computer simulation and lab synthesis find best molecules

Chemistry professor Weitao Yang and two post doctoral associates proposed a computer-assisted way to find novel and superior materials.

"linear combination of atomic potentials" (LCAP), is a property of all molecules. LCAP accounts for energy relationships between electrons and associated nuclei in the atoms making up all possible molecules.

Using LCAP would enable targeted searches for the best molecules exhibiting various key chemical or physical properties. Those searches would quickly sort through all the possible molecular building blocks assembled within a computer-calculated "space" containing the multitude of possible molecules, according to the researchers. The best, or "optimal," candidates for a given use would emerge through a computed process of accepting or rejecting various building block combinations.

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