Browsing by Author "Gagliardi, Laura"

Now showing 1 - 2 of 2
  • Thumbnail Image
    Item
    Natural Transition Orbital Calculations in the RASSI module of OpenMolcas
    (2020-01-07) Bao, Jie J.; Truhlar, Donald G.; Gagliardi, Laura
    This is a detailed explanation of calculating natural transition orbitals in the RASSI module in OpenMolcas. The theory is explained and the keyword used in the code is presented.
  • Thumbnail Image
    Item
    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.