Universal Force Field (UFF) does not perform well. We identified some reference experimental isotherms to fit our force field parameters. To ensure some transferability, we ensured that our …

Dec 1, 1992 · Miriam J. Pougin, Nency P. Domingues, F. Pelin Uran, Andres Ortega-Guerrero, Christopher P. Ireland, Jordi Espín, Wendy Lee Queen, Berend Smit. Adsorption in Pyrene …

Jan 20, 2014 · We have extended the UFF parameter set to include transition metal elements Zn, Cu, Ni, Co, Fe, Mn, Cr, V, Ti, Sc, and Al, as they occur in MOFs, and have proposed additional …

UFF force field parameters. GitHub Gist: instantly share code, notes, and snippets.

Abstract 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 …

Oct 1, 2017 · This paper introduces interactive modeling-UFF (IM-UFF), an extension of UFF that combines the possibility to significantly modify molecular structures (as with reactive force …

Abstract: A new molecular mechanics force field, the Universal force field (UFF), is described wherein the force field parameters are estimated using general rules based only on the …

UFF (Universal Forcefield) is a full periodic table forcefield that can be used to calculate single point energies, do geometry optimizations, calculate frequencies and to do transition state …

One problem with traditional force fields is a limited set of elements and atom types. The Universal Force Field (UFF) was developed to provide a set of rules and procedures for …

Nov 30, 1992 · TL;DR: In this article, the Universal Force Field (UFF) was used to predict the structures of a variety of organic molecules, including unstrained and uncongested …