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  • Abstract: COMPUTATIONAL STUDIES ON PHYSICAL AND CHEMICAL PROPERTIES, Y4
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This is a renewal of our ongoing project (TG-CHE 150074) to conduct computational studies on physical and chemical properties in PUI institutions. The previous XSEDE support enabled us to systematically investigated the experimental observations on the O- and N- regional selectivity in the synthesis of 5-FU glycosides (anti-cancer drugs). In addition, we clarified and expanded the concepts of Hard and Soft Acids and Bases (HSAB) principle and Marcus theory to explain the ambident reactivity. We would like to continue our research and request a total of 625,062 SUs (100,000 SUs on SDSC Comet, 254,528 SUs on SCSD Expanse, 270,534 SUs on PSC Bridges/Regular Memory).  We also request the ECSS support in order to extend our research into reactions on catalysts’ surface. This proposal considers the unique demands of primary undergraduate institutions (PUIs). XSEDE resources are crucial for our research.

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