Importance of Lattice Constants in QM/MM Calculations on Metal-Organic Frameworks

Yang, B; Wu, XP; Gagliardi, L; Truhlar, DG

Yang, B; Truhlar, DG (corresponding author), Univ Minnesota, Dept Chem, Inorganometall Catalyst Design Ctr, Chem Theory Ctr, Minneapolis, MN 55455 USA.; Yang, B; Truhlar, DG (corresponding author), Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA.; Gagliardi, L (corresponding author), Univ Chicago, Chicago Ctr Theoret Chem, James Franck Inst, Pritzker Sch Mol Engn,Dept Chem, Chicago, IL 60637 USA.

JOURNAL OF PHYSICAL CHEMISTRY B, 2021; 125 (22): 5786

Abstract

Metal-organic frameworks (MOFs) are crystalline materials with novel physical and chemical properties. Computational simulations have become powerful ......

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