U.S.-Romanian Research on Soft Computing Approaches to Modeling Metal Chemistry for Catalysis Applications

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INT 0077531CundariThis U.S.-Romanian project between Thomas Cundari of the University of Memphis and Horia Pop and Costel Sarbu of Babes-Bolyai University Cluj-Napoca features development and testing of novel soft computing (SC) approaches for use in modeling of transitional metal (TM) chemistry. The Romanian partners bring experience with fuzzy set theory to the effort while the Memphis group contributes significant expertise in development of traditional quantum and classical methods for modeling TM chemistry. Their planned chemical research focuses on identification of novel Ziegler-Natta catalysts for direct polymerization of functionalized olefins and in so doing should serve as a test vehicle for improved methods for SC analysis of chemical databases. Extensions to other chemical systems are intended and include: a) transition metal-catalyzed oxidation of hydrocarbons, and b) dinuclear TM catalysis for carbon-hydrogen bond activation. If successful, results should lead to an improved means for designing inorganic and organometallic materials for a variety of applications in areas such as catalysis, advanced materials and environmental remediation of toxic metals. This chemistry project fulfills the program objective of advancing scientific knowledge by enabling experts in the United States and Central Europe to combine complementary talents and share research resources in areas of strong mutual interest and competence.