Extension of the Universal Force Field for Metal–Organic Frameworks

• Published in: Journal of chemical theory and computation Vol. 12; no. 10; pp. 5215 - 5225
• Main Authors: Coupry, Damien E, Addicoat, Matthew A, Heine, Thomas
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 11.10.2016
• Subjects: Accessibility; Computation; Mathematical analysis; Metal-organic frameworks; Parameter modification; Parameters; Transition metals

We have extended the Universal Force Field for Metal–Organic Frameworks (UFF4MOF) to cover all moieties present in the most extensive framework library to date, i.e., the Computation-Ready Experimental (CoRE) database (Chem. Mater. 2014, 26, 6185). Thus, we have extended the parameters to include th...