Browsing by Author "University of Chicago Chicago Center for Theoretical Chemistry"

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    Supporting Information for Mechanism of Methanol Dehydration Catalyzed by Al8O12 Nodes assisted by Linker Amine Groups of the Metal-Organic Framework CAU-1
    (2022-06-13) Yang, Dong; Chheda, Saumil; Lyu, Yinghui; Li, Ziang; Xiao, Yu; Siepmann, J Ilja; Gagliardi, Laura; Gates, Bruce C; lgagliardi@uchicago.edu; Gaglairdi, Laura; University of Chicago Department of Chemistry; University of Chicago Pritzker School of Molecular Engineering; University of Chicago Chicago Center for Theoretical Chemistry; University of Minnesota Department of Chemical Engineering and Materials Science; University of Minnesota Department of Chemistry; University of Minnesota Chemical Theory Center
    This repository contains the XYZ files of the structures optimized using density functional theory for the investigation of methanol dehydration mechanism catalyzed by metal-organic framework CAU-1.